Structure,SMILES,HBD_unit,Theta_degrees,HOMO_au,LUMO_au,HOMO_eV,LUMO_eV,pKa 00000421_DHBD, C#CCNC(=O)N[C@H]1CN(Cc2ccccc2)C[C@@H]1c1ccccc1,0,40.87092283,-0.30535,0.04736,-8.30900099,1.288731904,18.54208219 00000486_DHBD, C#CCNC(=O)Nc1cc(Cl)cc(Cl)c1Cl,0,23.68671927,-0.3161,0.02347,-8.60152354,0.638651558,15.40905234 00000880_DHBD, C#CCNC(=S)NCCCN1CCCC[C@H]1C,1,28.50892254,-0.2882,0.05937,-7.84232548,1.615540818,20.11712148 00001169_DHBD, C#CCNC(=S)Nc1cc(C)cc(C)n1,1,24.00200813,-0.29591,0.02615,-8.052125374,0.71157811,15.76051822 00001248_DHBD, C#CCNC(=S)Nc1ccc(OC)c(Cl)c1,1,16.22541765,-0.28599,0.02384,-7.782188286,0.648719776,15.45757561 00001431_DHBD, C#CCNS(=O)(=O)NC(=O)OC(C)(C)C,6,57.09688756,-0.35871,0.07545,-9.761001294,2.05310013,22.2259168 00001460_DHBD, C#CCNS(=O)(=O)NC(=O)c1c(F)cccc1F,6,83.15247765,-0.35213,0.00208,-9.581950282,0.056599712,12.60388245 00001707_DHBD, C#CCNS(=O)(=O)N[C@@H](c1ccccc1)P(=O)(Oc1ccccc1)Oc1ccccc1,6,135.3895603,-0.32027,0.0307,-8.714995078,0.83538998,16.35722337 00001825_DHBD, C#CCNS(=O)(=O)Nc1c(-c2ccccc2)nc(-c2ccccc2)nc1-c1ccccc1,6,1.719426962,-0.29974,-0.00407,-8.156345036,-0.110750398,11.79734693 00001902_DHBD, C#CCNS(=O)(=O)Nc1ccc(C#C)cc1,6,57.66704475,-0.312,0.00851,-8.4899568,0.231569014,13.44713829 00002015_DHBD, C#CCNS(=O)(=O)Nc1ccccc1C#Cc1ccccc1B(O)O,6,6.711473583,-0.29582,-0.01368,-8.049676348,-0.372251952,10.53705321 00002184_DHBD, C#CCNc1c(NC(=O)CCCCCC)c(=S)c1=S,3,4.120989208,-0.2937,-0.03391,-7.99198818,-0.922738574,7.88401035 00002337_DHBD, C#CCNc1c(NC(=O)[C@H]2SC(N)=C(C#N)[C@@H]2c2ccc(Cl)cc2)c1=O,4,7.023930636,-0.30615,-0.00154,-8.33077011,-0.041905556,12.12914122 00002754_DHBD, C#CCNc1c(NCCC(=O)NCc2ccccc2)c(=O)c(=O)c1=O,5,0.281605957,-0.29076,-0.0315,-7.911986664,-0.8571591,8.200067359 00002756_DHBD, C#CCNc1c(NCCC(=O)NCc2ccccc2)c(=S)c1=S,3,17.9742739,-0.2729,-0.00966,-7.42599106,-0.262862124,11.06425204 00002780_DHBD, C#CCNc1c(NCCC(N)=O)c(=S)c1=S,3,9.588991668,-0.26927,-0.00418,-7.327213678,-0.113743652,11.78292109 00002884_DHBD, C#CCNc1c(NCCN2CCCCC2)c(=S)c1=S,3,2.414891657,-0.26941,-0.00624,-7.331023274,-0.169799136,11.51276448 00003098_DHBD, C#CCNc1c(NCc2ccc(OC)cc2)c(=O)c(=O)c1=O,5,43.583838,-0.29056,-0.02868,-7.906544384,-0.780422952,8.569893403 00003666_DHBD, C#CCNc1c(N[C@H](Cc2ccccc2)C(=O)O)c(=O)c(=O)c1=O,5,24.53179117,-0.31248,-0.04641,-8.503018272,-1.262881074,6.244710509 00003691_DHBD, C#CCNc1c(N[C@H](c2ccnc3ccc(OC)cc23)C2CC3CCN2C[C@@H]3C=C)c(=O)c1=O,2,20.15131861,-0.2856,-0.00756,-7.77157584,-0.205718184,11.33965441 00004097_DHBD, C#CCNc1c(Nc2ccc(-c3cc(C)c4c(c3C)/C(=C3/c5c(C)c(-c6ccc(Nc7cc(N(C)C)ccn7)cc6)cc(C)c5C[C@H]3C)[C@H](C)C4)cc2)c1=O,4,47.52016335,-0.25324,0.01201,-6.891014936,0.326808914,13.90614224 00004357_DHBD, C#CCNc1c(Nc2ccc([N+](=O)[O-])cc2Cl)c1=O,4,50.9324935,-0.29704,-0.04447,-8.082874256,-1.210090958,6.499129845 00004403_DHBD, C#CCNc1c(Nc2ccc3ccccc3c2-c2c(N(CC)CC)ccc3ccccc23)c(=O)c1=O,2,5.889192007,-0.26885,-0.00389,-7.31578489,-0.105852346,11.82095285 00004474_DHBD, C#CCNc1c(Nc2cccc(SC)c2)c(=O)c(=O)c1=O,5,50.95779059,-0.28688,-0.04081,-7.806406432,-1.110497234,6.979116838 00005142_DHBD, C#Cc1ccc(NC(=O)N[C@@H](/C=C/C)[Si](C)(C)C)cc1,0,24.35899611,-0.28214,0.02965,-7.677424396,0.80681801,16.21952218 00005436_DHBD, C#Cc1ccc(NC(=O)Nc2ccc3ccccc3c2-c2c(N(C)C)ccc3ccccc23)cc1,0,28.39570885,-0.26997,-0.00105,-7.346261658,-0.02857197,12.19340177 00005478_DHBD, C#Cc1ccc(NC(=O)Nc2ccccc2B(F)F)cc1,0,18.03449946,-0.30349,0.00018,-8.258387786,0.004898052,12.35470888 00005953_DHBD, C#Cc1ccc(NC(=S)N[C@H](c2ccnc3ccc(OC)cc23)C2CC3CCN2C[C@@H]3CC)cc1,1,30.17776,-0.28623,0.00289,-7.788719022,0.078640946,12.71010908 00006033_DHBD, C#Cc1ccc(NC(=S)Nc2cc(Cl)c(OC(F)(F)[C@@H](F)C(F)(F)F)cc2Cl)cc1,1,47.61306783,-0.30077,-0.01132,-8.184372778,-0.308033048,10.84655302 00006170_DHBD, C#Cc1ccc(NC(=S)Nc2ccccc2/N=N/c2ccccc2C(=O)OCC)cc1,1,58.42737016,-0.28919,-0.03366,-7.869264766,-0.915935724,7.916796347 00006497_DHBD, C#Cc1ccc(NS(=O)(=O)NCc2ccc(OC)cc2)cc1,6,40.75317748,-0.30278,0.01296,-8.239067692,0.352659744,14.03072903 00007528_DHBD, C#Cc1ccc(Nc2c(NC3c4ccccc4C=Cc4ccccc43)c2=O)cc1,4,29.96245382,-0.277,0.0004,-7.5375578,0.01088456,12.38356055 00007598_DHBD, C#Cc1ccc(Nc2c(NCC3CCCCC3)c(=O)c2=O)cc1,2,11.29433939,-0.27576,0.0022,-7.503815664,0.05986508,12.61961973 00007930_DHBD, C#Cc1ccc(Nc2c(NCc3ccc(Br)cc3)c(=O)c2=O)cc1,2,18.62695054,-0.28193,-0.00432,-7.671710002,-0.117553248,11.76456093 00008176_DHBD, C#Cc1ccc(Nc2c(N[C@@H](Cc3ccccc3)C(=O)OCC)c2=O)cc1,4,42.08223549,-0.27601,0.01513,-7.510618514,0.411708482,14.31531149 00008744_DHBD, C#Cc1ccc(Nc2c(Nc3c(F)cc(O)cc3F)c2=O)cc1,4,17.49534542,-0.27282,0.02228,-7.423814148,0.606269992,15.25299099 00008939_DHBD, C#Cc1ccc(Nc2c(Nc3cc[n+]([O-])cc3)c(=S)c2=S)cc1,3,40.79609422,-0.27494,-0.03799,-7.481502316,-1.033761086,7.348942882 00009036_DHBD, C#Cc1ccc(Nc2c(Nc3ccc(C(F)(F)F)cc3)c2=O)cc1,4,0.02075454,-0.28172,0.01033,-7.665995608,0.281093762,13.68582035 00009137_DHBD, C#Cc1ccc(Nc2c(Nc3ccc(O)cc3)c(=O)c(=O)c2=O)cc1,5,57.5242346,-0.2783,-0.04447,-7.57293262,-1.210090958,6.499129845 00009509_DHBD, C#Cc1ccc(Nc2c(Nc3nc(-c4ccccc4)cs3)c(=O)c(=O)c2=O)cc1,5,58.32434796,-0.28609,-0.04819,-7.784909426,-1.311317366,6.011274212 00009633_DHBD, C#Cc1ccc(Nc2c(Nc3ncccc3-c3ccccc3)c(=O)c(=O)c2=O)cc1,5,80.46636943,-0.28311,-0.04144,-7.703819454,-1.127640416,6.896496126 00009850_DHBD, C/C=C/[C@H](NC(=O)NC1=NCCS1)[Si](C)(C)C,0,42.6077918,-0.30416,0.05676,-8.276619424,1.544519064,19.77483567 00009969_DHBD, C/C=C/[C@H](NC(=O)NP(=O)(N(C)C=O)N(CCCl)CCCl)[Si](C)(C)C,0,18.6475949,-0.31308,0.0479,-8.519345112,1.30342606,18.61289995 00010050_DHBD, C/C=C/[C@H](NC(=O)N[C@@H]1[C@H]2C=C[C@H](CC2)[C@H]1C(=O)OCC)[Si](C)(C)C,0,41.85645079,-0.31326,0.06996,-8.524243164,1.903709544,21.50593631 00010280_DHBD, C/C=C/[C@H](NC(=O)Nc1cccc(C)c1C)[Si](C)(C)C,0,30.56124267,-0.28351,0.06071,-7.714704014,1.652004094,20.29285442 00010406_DHBD, C/C=C/[C@H](NC(=S)NC(=O)CCCCC)[Si](C)(C)C,1,177.9174295,-0.29271,0.02292,-7.965048894,0.623685288,15.33692315 00010436_DHBD, C/C=C/[C@H](NC(=S)NC(=O)[C@@H]1SC(N)=C(C#N)[C@H]1c1cccc(OC)c1)[Si](C)(C)C,1,37.69020456,-0.2886,0.01465,-7.85321004,0.39864701,14.25236237 00010667_DHBD, C/C=C/[C@H](NC(=S)N[C@@H](C)C(=O)OC)[Si](C)(C)C,1,27.96432298,-0.28569,0.05865,-7.774024866,1.59594861,20.02269781 00010721_DHBD, C/C=C/[C@H](NC(=S)N[C@@H]1C[C@H](c2ccccc2)c2ccc(C)cc2N(CC(=O)OC(C)(C)C)C1=O)[Si](C)(C)C,1,27.69198718,-0.27388,0.02864,-7.452658232,0.779334496,16.08706675 00010752_DHBD, C/C=C/[C@H](NC(=S)N[C@H](CC(=O)OC)C(=O)OC)[Si](C)(C)C,1,10.70052571,-0.28551,0.04477,-7.769126814,1.218254378,18.20241927 00011358_DHBD, C/C=C/[C@H](NS(=O)(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O)[Si](C)(C)C,6,91.26380393,-0.30873,0.05905,-8.400975522,1.60683317,20.07515541 00012172_DHBD, C/C=C/[C@H](Nc1c(NC(=O)c2cn(C)nc2C(F)F)c(=O)c1=O)[Si](C)(C)C,2,41.64242671,-0.29793,-0.00741,-8.107092402,-0.201636474,11.35932601 00012332_DHBD, C/C=C/[C@H](Nc1c(NC=O)c(=O)c1=O)[Si](C)(C)C,2,32.30764052,-0.29765,0.00196,-8.09947321,0.053334344,12.58814517 00012374_DHBD, C/C=C/[C@H](Nc1c(NCC(N)=O)c1=O)[Si](C)(C)C,4,38.38341865,-0.28187,0.06861,-7.670077318,1.866974154,21.32889192 00012410_DHBD, C/C=C/[C@H](Nc1c(NCCC(CC)=C2c3ccc(Cl)cc3CCc3ccc[n+]([O-])c32)c1=O)[Si](C)(C)C,4,35.71008337,-0.27934,0.00972,-7.601232476,0.264494808,13.60582251 00012542_DHBD, C/C=C/[C@H](Nc1c(NCCOC)c1=O)[Si](C)(C)C,4,5.389408136,-0.27731,0.07223,-7.545993334,1.965479422,21.80363316 00012814_DHBD, C/C=C/[C@H](Nc1c(NS(=O)(=O)c2ccc(Cl)cc2)c1=O)[Si](C)(C)C,4,19.98250111,-0.30251,-0.00481,-8.231720614,-0.130886834,11.70030038 00012858_DHBD, C/C=C/[C@H](Nc1c(N[C@@H](C(=O)N(CC)CC)C(C)(C)C)c1=O)[Si](C)(C)C,4,60.35711092,-0.26842,0.05205,-7.304083988,1.41635337,19.15714749 00014063_DHBD, C/C=C/[C@H](Nc1c(Nc2cccc3c2N[C@@H](C)CC3)c(=O)c(=O)c1=O)[Si](C)(C)C,5,42.86715438,-0.26604,-0.02953,-7.239320856,-0.803552642,8.458421014 00014138_DHBD, C/C=C/[C@H](Nc1c(Nc2ccccc2B(F)F)c1=O)[Si](C)(C)C,4,24.09752272,-0.28133,-0.00514,-7.655383162,-0.139866596,11.65702286 00015109_DHBD, C=C(C)C(=O)NC(=S)NC,1,51.53153957,-0.29145,0.00656,-7.93076253,0.178506784,13.19140751 00015135_DHBD, C=C(C)C(=O)NC(=S)NC(=O)CCc1ccccc1,1,53.95437497,-0.29899,-0.01415,-8.135936486,-0.38504131,10.47541554 00015190_DHBD, C=C(C)C(=O)NC(=S)NC(=O)c1ccc(Cl)nc1,1,56.18352546,-0.30695,-0.03024,-8.35253923,-0.822872736,8.365308783 00015281_DHBD, C=C(C)C(=O)NC(=S)NCCCC(N)=O,1,46.14717524,-0.29092,0.00805,-7.916340488,0.21905177,13.38681206 00015419_DHBD, C=C(C)C(=O)NC(=S)N[C@@H](c1ccc(Cl)cc1)[C@@H](NC(=O)c1ccccc1)c1ccc(Cl)cc1,1,52.89267537,-0.28403,-0.0016,-7.728853942,-0.04353824,12.12127258 00015468_DHBD, C=C(C)C(=O)NC(=S)N[C@H](C)C(=O)OCC,1,34.24192828,-0.2924,0.00724,-7.95661336,0.197010536,13.28058543 00015617_DHBD, C=C(C)C(=O)NC(=S)Nc1ccc(C)c(Cl)c1,1,55.23386523,-0.305,-0.00629,-8.299477,-0.171159706,11.50620728 00015640_DHBD, C=C(C)C(=O)NC(=S)Nc1ccc(NS(C)(=O)=O)c(Oc2ccccc2)c1,1,54.91414887,-0.29743,-0.01162,-8.093486702,-0.316196468,10.80720983 00015979_DHBD, C=C(C)C(=O)NS(=O)(=O)NCCN(Cc1ccccn1)Cc1ccccn1,6,94.8455783,-0.31491,0.01629,-8.569141974,0.443273706,14.46743851 00016075_DHBD, C=C(C)C(=O)NS(=O)(=O)N[C@@H](C)c1cccc(Cl)c1,6,76.7409662,-0.3489,0.01082,-9.49405746,0.294427348,13.7500809 00016184_DHBD, C=C(C)C(=O)NS(=O)(=O)N[C@H]1CCCC[C@H]1[NH+](C)C,6,54.78797,-0.30242,0.02238,-8.229271588,0.608991132,15.26610539 00016188_DHBD, C=C(C)C(=O)NS(=O)(=O)N[C@H]1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2C[C@H](O)[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CCC(=O)OC,6,85.19944736,-0.3494,0.01804,-9.50766316,0.490893656,14.69694049 00016961_DHBD, C=C(C)C(=O)Nc1c(NC(CC)(CC)CC)c(=O)c(=O)c1=O,5,76.83637299,-0.30572,-0.04663,-8.319069208,-1.268867582,6.215858832 00017240_DHBD, C=C(C)C(=O)Nc1c(NCCN(CC)c2ccc(/N=N/c3ccc([N+](=O)[O-])cc3)cc2)c1=O,4,2.621285725,-0.27385,-0.04827,-7.45184189,-1.313494278,6.000782693 00017328_DHBD, C=C(C)C(=O)Nc1c(NCCc2ccc(O)cc2)c1=O,4,14.3159194,-0.28987,0.00178,-7.887768518,0.048436292,12.56453926 00017428_DHBD, C=C(C)C(=O)Nc1c(NCc2c(OCc3ccccc3)c(=O)cc(C)n2C)c1=O,4,1.345659191,-0.28559,-0.00735,-7.771303726,-0.20000379,11.36719465 00017565_DHBD, C=C(C)C(=O)Nc1c(NS(=O)(=O)c2ccccc2Cl)c(=O)c(=O)c1=O,5,54.35922581,-0.32746,-0.05475,-8.910645044,-1.48982415,5.150969655 00017665_DHBD, C=C(C)C(=O)Nc1c(N[C@@H](CO)Cc2ccccc2)c(=O)c(=O)c1=O,5,62.63371972,-0.31268,-0.05346,-8.508460552,-1.454721444,5.320145399 00018411_DHBD, C=C(C)C(=O)Nc1c(Nc2cc[n+]([O-])cc2)c(=S)c1=S,3,45.11066696,-0.28377,-0.04539,-7.721778978,-1.235125446,6.378477376 00018518_DHBD, C=C(C)C(=O)Nc1c(Nc2ccc(C)cc2C(=O)O)c(=O)c1=O,2,45.61322291,-0.30339,-0.01122,-8.255666646,-0.305311908,10.85966742 00018684_DHBD, C=C(C)C(=O)Nc1c(Nc2ccc3c(C)cc(C)nc3n2)c1=O,4,0.247462982,-0.29261,-0.0068,-7.962327754,-0.18503752,11.43932384 00018721_DHBD, C=C(C)C(=O)Nc1c(Nc2ccc3ccccc3c2-c2c(N(CC)CC)ccc3ccccc23)c(=O)c(=O)c1=O,5,78.35659578,-0.27078,-0.04737,-7.368302892,-1.289004018,6.118812281 00018800_DHBD, C=C(C)C(=O)Nc1c(Nc2cccc3c(OCC(C)C)cc(C(=O)NCc4c(F)c(F)c(F)c(F)c4F)nc23)c1=O,4,5.200683292,-0.28329,-0.01511,-7.708717506,-0.411164254,10.34951731 00018859_DHBD, C=C(C)C(=O)Nc1c(Nc2ccccc2/N=C/c2c3ccccc3cc3ccccc23)c(=S)c1=S,3,11.28946961,-0.26535,-0.032,-7.22054499,-0.8707648,8.134495366 00019964_DHBD, C=C(C)C(=O)OCCNC(=S)NC(=O)c1sc(N)c(C(=O)OCC)c1-c1cccc([N+](=O)[O-])c1,1,61.54316483,-0.29905,-0.03365,-8.13756917,-0.91566361,7.918107787 00020326_DHBD, C=C(C)C(=O)OCCNC(=S)Nc1cc(F)cc(F)c1Cl,1,49.31218846,-0.30089,0.00951,-8.187638146,0.258780414,13.57828228 00020512_DHBD, C=C(C)C(=O)OCCNC(=S)Nc1nn2ccccc2c1C(=O)OC,1,43.7614967,-0.28701,0.00436,-7.809943914,0.118641704,12.90289074 00020521_DHBD, C=C(C)C(=O)OCCNC(=S)Nc1nonc1/C=C/c1ccccc1,1,35.07587045,-0.29818,-0.01273,-8.113895252,-0.346401122,10.66164 00020686_DHBD, C=C(C)C(=O)OCCNS(=O)(=O)NCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,6,70.45642194,-0.3631,0.00836,-9.88045934,0.227487304,13.42746669 00020745_DHBD, C=C(C)C(=O)OCCNS(=O)(=O)NCCc1ccccc1Cl,6,73.86867644,-0.31367,0.02709,-8.535399838,0.737156826,15.88379357 00020827_DHBD, C=C(C)C(=O)OCCNS(=O)(=O)N[C@@H](CO)Cc1ccccc1,6,10.36225075,-0.3276,0.01659,-8.91445464,0.451437126,14.50678171 00020899_DHBD, C=C(C)C(=O)OCCNS(=O)(=O)N[C@H](CC(=O)OC)C(=O)OC,6,2.987232377,-0.34417,0.00215,-9.365347538,0.05850451,12.61306253 00020914_DHBD, C=C(C)C(=O)OCCNS(=O)(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O,6,69.6660555,-0.28175,0.01428,-7.66681195,0.388578792,14.2038391 00020936_DHBD, C=C(C)C(=O)OCCNS(=O)(=O)N[C@H]1O[C@@H](CC)O[C@@H](CC)[C@@H]1C,6,62.95419319,-0.34367,0.02076,-9.351741838,0.564908664,15.05365213 00021151_DHBD, C=C(C)C(=O)OCCNS(=O)(=O)Nc1nc(-c2ccc(Br)cc2)cs1,6,23.29377692,-0.30579,-0.0018,-8.320974006,-0.04898052,12.09504378 00021276_DHBD, C=C(C)C(=O)OCCNc1c(NC(=O)CC(C)C)c(=O)c(=O)c1=O,5,57.76923387,-0.31583,-0.05143,-8.594176462,-1.399482302,5.586367693 00021892_DHBD, C=C(C)C(=O)OCCNc1c(NCCCC(=O)O)c(=O)c(=O)c1=O,5,35.67403215,-0.2895,-0.0275,-7.8777003,-0.7483135,8.724643308 00021973_DHBD, C=C(C)C(=O)OCCNc1c(NCCCn2ccnc2)c(=O)c1=O,2,4.973540761,-0.29219,0.00913,-7.950898966,0.248440082,13.52844756 00022010_DHBD, C=C(C)C(=O)OCCNc1c(NCCO)c(=S)c1=S,3,10.08684272,-0.27118,-0.0068,-7.379187452,-0.18503752,11.43932384 00022063_DHBD, C=C(C)C(=O)OCCNc1c(NCCc2ccc(O)c(O)c2)c1=O,4,25.64488411,-0.28267,0.00119,-7.691846438,0.032381566,12.4871643 00022372_DHBD, C=C(C)C(=O)OCCNc1c(N[C@@H](C)c2ccccc2)c(=O)c(=O)c1=O,5,32.12174725,-0.28122,-0.01922,-7.652389908,-0.523003108,9.810515523 00022378_DHBD, C=C(C)C(=O)OCCNc1c(N[C@@H](CC(C)C)C(=O)OC)c(=S)c1=S,3,19.74080302,-0.27013,-0.00577,-7.350615482,-0.157009778,11.57440215 00022406_DHBD, C=C(C)C(=O)OCCNc1c(N[C@@H](CO)Cc2ccccc2)c(=S)c1=S,3,17.52428415,-0.26958,-0.00612,-7.335649212,-0.166533768,11.52850176 00022912_DHBD, C=C(C)C(=O)OCCNc1c(Nc2c(C)n(C)n(-c3ccccc3)c2=O)c(=O)c(=O)c1=O,5,51.23771487,-0.28086,-0.03756,-7.642593804,-1.022060184,7.405334796 00022926_DHBD, C=C(C)C(=O)OCCNc1c(Nc2c(Cl)cc(Cl)cc2Cl)c(=S)c1=S,3,37.59896344,-0.27919,-0.0221,-7.597150766,-0.60137194,9.432820839 00023110_DHBD, C=C(C)C(=O)OCCNc1c(Nc2cc(F)cc(F)c2Cl)c(=S)c1=S,3,32.17902488,-0.283,-0.03259,-7.7008262,-0.886819526,8.057120413 00023144_DHBD, C=C(C)C(=O)OCCNc1c(Nc2cc3cccnc3c3ncccc23)c(=O)c(=O)c1=O,5,42.85312865,-0.29102,-0.04386,-7.919061628,-1.193492004,6.579127677 00023287_DHBD, C=C(C)C(=O)OCCNc1c(Nc2ccc(Cl)c([N+](=O)[O-])c2)c1=O,4,17.80960254,-0.29304,-0.0275,-7.974028656,-0.7483135,8.724643308 00023318_DHBD, C=C(C)C(=O)OCCNc1c(Nc2ccc(N(c3ccc(OC)cc3)c3ccc(OC)cc3)cc2)c(=S)c1=S,3,31.07086347,-0.24367,-0.01085,-6.630601838,-0.29524369,10.9081907 00023507_DHBD, C=C(C)C(=O)OCCNc1c(Nc2cccc(C)c2N2C(=O)CC(c3ccccc3)(c3ccccc3)C2=O)c1=O,4,3.450669266,-0.28968,0.01401,-7.882598352,0.381231714,14.16843022 00023593_DHBD, C=C(C)C(=O)OCCNc1c(Nc2ccccc2/N=C/C=C/c2ccc(N(C)C)cc2)c(=O)c1=O,2,34.77876914,-0.27005,-0.02072,-7.34843857,-0.563820208,9.613799542 00023614_DHBD, C=C(C)C(=O)OCCNc1c(Nc2ccccc2/N=C/c2ccccc2)c(=S)c1=S,3,26.77953341,-0.26634,-0.02824,-7.247484276,-0.768449936,8.627596758 00024262_DHBD, C=C(C)[C@H](Cc1ccccc1)NC(=O)N[C@H](C(=O)N1CCC[C@@H]1C(c1ccccc1)c1ccccc1)C(C)(C)C,0,9.543457728,-0.31339,0.04159,-8.527780646,1.131722126,17.78538139 00024293_DHBD, C=C(C)[C@H](Cc1ccccc1)NC(=O)N[C@H](CN=P(c1ccc(OC)cc1)(c1ccc(OC)cc1)c1ccc(OC)cc1)C(C)(C)C,0,8.487255496,-0.28192,0.0272,-7.671437888,0.74015008,15.89821941 00024357_DHBD, C=C(C)[C@H](Cc1ccccc1)NC(=O)Nc1cc(C(C)(C)C)cc2c(=O)c3cc(C(=O)N(C(C)C)C(C)C)cc(NC(C)=O)c3oc12,0,9.464343601,-0.2834,-0.01843,-7.71171076,-0.501506102,9.914119273 00024535_DHBD, C=C(C)[C@H](Cc1ccccc1)NC(=O)Nc1nc(-c2ccc(Br)cc2)cs1,0,16.75384264,-0.28311,0.01486,-7.703819454,0.404361404,14.27990261 00024919_DHBD, C=C(C)[C@H](Cc1ccccc1)NC(=S)N[C@@H]1CCCC[C@H]1n1c(C)ccc1-c1ccccc1,1,31.59785188,-0.25586,0.03927,-6.962308804,1.068591678,17.48112734 00025226_DHBD, C=C(C)[C@H](Cc1ccccc1)NC(=S)Nc1nc(C)nc(OC)n1,1,46.26657597,-0.28988,0.01287,-7.888040632,0.350210718,14.01892607 00025798_DHBD, C=C(C)[C@H](Cc1ccccc1)NS(=O)(=O)Nc1ccc(O)cc1,6,50.86577239,-0.29567,0.04194,-8.045594638,1.141246116,17.83128178 00025983_DHBD, C=C(C)[C@H](Cc1ccccc1)Nc1c(NC(=O)C(C)C)c1=O,4,53.70982986,-0.29858,0.04613,-8.124779812,1.255261882,18.38077509 00026278_DHBD, C=C(C)[C@H](Cc1ccccc1)Nc1c(NC(=O)c2ccc(F)cc2)c(=S)c1=S,3,23.29453486,-0.2894,-0.04072,-7.87497916,-1.108048208,6.990919797 00026522_DHBD, C=C(C)[C@H](Cc1ccccc1)Nc1c(NC2c3ccccc3C=Cc3ccccc32)c(=S)c1=S,3,3.798914268,-0.26608,-0.0124,-7.240409312,-0.33742136,10.70491752 00026966_DHBD, C=C(C)[C@H](Cc1ccccc1)Nc1c(NCc2ccco2)c(=S)c1=S,3,10.24416807,-0.26907,-0.00263,-7.321771398,-0.071565982,11.98619427 00027080_DHBD, C=C(C)[C@H](Cc1ccccc1)Nc1c(N[C@@H](C)C(C)C)c(=O)c(=O)c1=O,5,25.49583213,-0.2813,-0.01914,-7.65456682,-0.520826196,9.821007042 00027219_DHBD, C=C(C)[C@H](Cc1ccccc1)Nc1c(N[C@@H]2CCCC[C@H]2/N=C/c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c1=O,4,4.041440853,-0.27539,0.04429,-7.493747446,1.205192906,18.13947015 00027662_DHBD, C=C(C)[C@H](Cc1ccccc1)Nc1c(Nc2c(Cl)cccc2Cl)c(=S)c1=S,3,43.31032612,-0.27418,-0.01778,-7.460821652,-0.483818692,9.999362864 00027700_DHBD, C=C(C)[C@H](Cc1ccccc1)Nc1c(Nc2cc(-c3ccccn3)[nH]n2)c(=O)c(=O)c1=O,5,60.9583802,-0.28516,-0.0303,-7.759602824,-0.82450542,8.357440144 00027787_DHBD, C=C(C)[C@H](Cc1ccccc1)Nc1c(Nc2cc(C)ccc2O)c1=O,4,8.971753638,-0.28317,0.03413,-7.705452138,0.928725082,16.80704724 00027801_DHBD, C=C(C)[C@H](Cc1ccccc1)Nc1c(Nc2cc(Cl)c(F)c(Cl)c2F)c(=O)c1=O,2,17.49518381,-0.29082,0.00372,-7.913619348,0.101226408,12.81895859 00028024_DHBD, C=C(C)[C@H](Cc1ccccc1)Nc1c(Nc2ccc(Cl)cn2)c(=O)c(=O)c1=O,5,53.36331078,-0.29275,-0.04172,-7.96613735,-1.135259608,6.859775809 00028089_DHBD, C=C(C)[C@H](Cc1ccccc1)Nc1c(Nc2ccc(OC)c(Cl)c2)c(=O)c1=O,2,13.68491836,-0.28062,0.01822,-7.636063068,0.495791708,14.72054641 00028100_DHBD, C=C(C)[C@H](Cc1ccccc1)Nc1c(Nc2ccc(OC)cc2[N+](=O)[O-])c(=O)c(=O)c1=O,5,51.18789577,-0.28494,-0.04244,-7.753616316,-1.154851816,6.765352139 00028376_DHBD, C=C(C)[C@H](Cc1ccccc1)Nc1c(Nc2ccccc2C#Cc2ccccc2B(O)O)c(=O)c(=O)c1=O,5,38.9970788,-0.28216,-0.03751,-7.677968624,-1.020699614,7.411891996 00028429_DHBD, C=C(C)[C@H](Cc1ccccc1)Nc1c(Nc2cccs2)c(=O)c1=O,2,9.697822723,-0.27561,0.00915,-7.499733954,0.24898431,13.53107044 00028624_DHBD, C=C(C)[C@H](Cc1ccccc1)Nc1c(Nc2nonc2C)c(=O)c(=O)c1=O,5,42.40782499,-0.30844,-0.04979,-8.393084216,-1.354855606,5.801443832 00028763_DHBD, C=C(c1ccccc1)[C@@H](NC(=O)NC(C)(C)C)P(=O)(OC(C)C)OC(C)C,0,29.85774733,-0.30965,0.01925,-8.42601001,0.52381945,14.85562471 00028812_DHBD, C=C(c1ccccc1)[C@@H](NC(=O)NCCC(C)C)P(=O)(OC(C)C)OC(C)C,0,10.38029445,-0.31222,0.02083,-8.495943308,0.566813462,15.06283221 00028947_DHBD, C=C(c1ccccc1)[C@@H](NC(=O)N[C@@H](Cc1ccccc1)C(=O)OCC)P(=O)(OC(C)C)OC(C)C,0,1.554057991,-0.30837,0.02595,-8.391179418,0.70613583,15.73428943 00029048_DHBD, C=C(c1ccccc1)[C@@H](NC(=O)N[C@H]1CN(Cc2ccccc2)C[C@@H]1c1ccccc1)P(=O)(OC(C)C)OC(C)C,0,2.737983333,-0.29718,0.02608,-8.086683852,0.709673312,15.75133815 00029087_DHBD, C=C(c1ccccc1)[C@@H](NC(=O)Nc1cc(C(=O)N(C(C)C)C(C)C)cc2c(=O)c3cc(C(C)(C)C)cc(NC(C)=O)c3oc12)P(=O)(OC(C)C)OC(C)C,0,31.26559758,-0.30069,-0.02111,-8.182195866,-0.574432654,9.562653387 00029243_DHBD, C=C(c1ccccc1)[C@@H](NC(=O)Nc1ccccc1/N=C/c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])P(=O)(OC(C)C)OC(C)C,0,2.058296292,-0.30605,-0.07351,-8.32804897,-2.000310014,2.690708455 00029511_DHBD, C=C(c1ccccc1)[C@@H](NC(=S)NCCCn1ccnc1)P(=O)(OC(C)C)OC(C)C,1,2.669129559,-0.30055,0.02724,-8.17838627,0.741238536,15.90346517 00029647_DHBD, C=C(c1ccccc1)[C@@H](NC(=S)N[C@@H]1CCCC[C@H]1NC(C)=O)P(=O)(OC(C)C)OC(C)C,1,19.53321195,-0.27187,0.02665,-7.397963318,0.72518381,15.82609022 00030228_DHBD, C=C(c1ccccc1)[C@@H](NS(=O)(=O)NC[C@H]1CC[C@@](C)(N=C=O)CC1)P(=O)(OC(C)C)OC(C)C,6,72.42067704,-0.31307,0.01393,-8.519072998,0.379054802,14.1579387 00030371_DHBD, C=C(c1ccccc1)[C@@H](NS(=O)(=O)N[C@H](CCSC)P(=O)(Oc1ccccc1)Oc1ccccc1)P(=O)(OC(C)C)OC(C)C,6,89.9014831,-0.29921,0.02836,-8.141922994,0.771715304,16.05034644 00030443_DHBD, C=C(c1ccccc1)[C@@H](NS(=O)(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1C)P(=O)(OC(C)C)OC(C)C,6,4.791433854,-0.30224,0.01396,-8.224373536,0.379871144,14.16187302 00031000_DHBD, C=C(c1ccccc1)[C@@H](Nc1c(NC(=O)c2ccc(Cl)cc2Cl)c1=O)P(=O)(OC(C)C)OC(C)C,4,6.640355062,-0.29906,-0.01368,-8.137841284,-0.372251952,10.53705321 00031044_DHBD, C=C(c1ccccc1)[C@@H](Nc1c(NC(=O)c2cccc(F)c2)c1=O)P(=O)(OC(C)C)OC(C)C,4,8.014180058,-0.29724,-0.01594,-8.088316536,-0.433749716,10.2406678 00031287_DHBD, C=C(c1ccccc1)[C@@H](Nc1c(NCC(=O)OC(C)(C)C)c(=S)c1=S)P(=O)(OC(C)C)OC(C)C,3,10.15609672,-0.27252,-0.00815,-7.415650728,-0.22177291,11.26227946 00031473_DHBD, C=C(c1ccccc1)[C@@H](Nc1c(NCCO)c(=O)c(=O)c1=O)P(=O)(OC(C)C)OC(C)C,5,38.57177464,-0.28854,-0.03031,-7.851577356,-0.824777534,8.356128704 00031506_DHBD, C=C(c1ccccc1)[C@@H](Nc1c(NCCc2c[nH]c3ccccc23)c(=O)c1=O)P(=O)(OC(C)C)OC(C)C,2,20.60333744,-0.27434,0.01317,-7.465175476,0.358374138,14.05826927 00031662_DHBD, C=C(c1ccccc1)[C@@H](Nc1c(NCc2ccc(F)cc2)c(=O)c1=O)P(=O)(OC(C)C)OC(C)C,2,24.51119167,-0.28467,0.01886,-7.746269238,0.513207004,14.80447856 00032366_DHBD, C=C(c1ccccc1)[C@@H](Nc1c(Nc2c(C)cccc2C)c(=O)c1=O)P(=O)(OC(C)C)OC(C)C,2,20.49954149,-0.28127,0.0163,-7.653750478,0.44354582,14.46874995 00032774_DHBD, C=C(c1ccccc1)[C@@H](Nc1c(Nc2ccc(N(c3ccc(OC)cc3)c3ccc(OC)cc3)cc2)c(=O)c1=O)P(=O)(OC(C)C)OC(C)C,2,21.05095733,-0.24135,0.00945,-6.56747139,0.25714773,13.57041364 00032783_DHBD, C=C(c1ccccc1)[C@@H](Nc1c(Nc2ccc(N3CCOCC3)cc2)c(=S)c1=S)P(=O)(OC(C)C)OC(C)C,3,20.82152963,-0.26244,-0.00989,-7.141359816,-0.269120746,11.03408892 00032897_DHBD, C=C(c1ccccc1)[C@@H](Nc1c(Nc2ccc3c4c(cccc24)C(=O)N(CCCCC)C3=O)c(=O)c(=O)c1=O)P(=O)(OC(C)C)OC(C)C,5,44.90284632,-0.28989,-0.05679,-7.888312746,-1.545335406,4.883435921 00032901_DHBD, C=C(c1ccccc1)[C@@H](Nc1c(Nc2ccc3cc4ccccc4cc3c2)c(=O)c(=O)c1=O)P(=O)(OC(C)C)OC(C)C,5,51.3129945,-0.27201,-0.03679,-7.401772914,-1.001107406,7.506315667 00033124_DHBD, C=C(c1ccccc1)[C@@H](Nc1c(Nc2ccccc2NC(=O)c2cccc(N)c2)c1=O)P(=O)(OC(C)C)OC(C)C,4,13.11301304,-0.2738,0.01231,-7.45048132,0.334972334,13.94548544 00033487_DHBD, C=CCC1(CC=C)C(=O)N=C(NC(=O)NC(C)(C)C(=O)O)NC1=O,0,59.56589523,-0.32506,0.00091,-8.845337684,0.024762374,12.45044399 00033632_DHBD, C=CCC1(CC=C)C(=O)N=C(NC(=O)NP(=O)(N(C)C=O)N(CCCl)CCCl)NC1=O,0,6.644077263,-0.33026,-0.00746,-8.986836964,-0.202997044,11.35276881 00033777_DHBD, C=CCC1(CC=C)C(=O)N=C(NC(=O)N[C@H]2CCCC[C@H]2N(CCC)CCC)NC1=O,0,7.5236308,-0.3154,0.00758,-8.58247556,0.206262412,13.32517438 00034085_DHBD, C=CCC1(CC=C)C(=O)N=C(NC(=S)NC(=O)CCCl)NC1=O,1,46.61125784,-0.32884,-0.03429,-8.948196776,-0.933078906,7.834175635 00034180_DHBD, C=CCC1(CC=C)C(=O)N=C(NC(=S)NC(C)=O)NC1=O,1,62.9809712,-0.31422,-0.02651,-8.550366108,-0.721374214,8.854475856 00034220_DHBD, C=CCC1(CC=C)C(=O)N=C(NC(=S)NCC(OCC)OCC)NC1=O,1,23.47593443,-0.3215,-0.01593,-8.7484651,-0.433477602,10.24197924 00034696_DHBD, C=CCC1(CC=C)C(=O)N=C(NC(=S)Nc2nc(-c3ccccc3)n[nH]2)NC1=O,1,46.90756602,-0.30843,-0.03341,-8.392812102,-0.909132874,7.949582344 00034736_DHBD, C=CCC1(CC=C)C(=O)N=C(NC(=S)Nc2nnc(C(F)(F)F)s2)NC1=O,1,42.02722486,-0.33337,-0.0426,-9.071464418,-1.15920564,6.744369101 00035451_DHBD, C=CCC1(CC=C)C(=O)N=C(Nc2c(NC#N)c(=S)c2=S)NC1=O,3,24.19075787,-0.32354,-0.05745,-8.803976356,-1.56329493,4.79688089 00036429_DHBD, C=CCC1(CC=C)C(=O)N=C(Nc2c(NCc3ccc(C(=O)c4ccc(C)cc4)cc3)c(=O)c(=O)c2=O)NC1=O,5,51.88785877,-0.31854,-0.06018,-8.667919356,-1.637582052,4.438857805 00036670_DHBD, C=CCC1(CC=C)C(=O)N=C(Nc2c(N[C@@H](Cc3ccccc3)CN(CC)CC)c(=O)c2=O)NC1=O,2,63.22967387,-0.31178,-0.02572,-8.483970292,-0.699877208,8.958079606 00037423_DHBD, C=CCC1(CC=C)C(=O)N=C(Nc2c(Nc3cc[nH]n3)c(=S)c2=S)NC1=O,3,41.36150609,-0.28956,-0.0388,-7.879332984,-1.05580232,7.242716252 00037559_DHBD, C=CCC1(CC=C)C(=O)N=C(Nc2c(Nc3ccc(Cl)cc3)c(=S)c2=S)NC1=O,3,17.73891072,-0.30145,-0.05396,-8.20287653,-1.468327144,5.254573405 00037807_DHBD, C=CCC1(CC=C)C(=O)N=C(Nc2c(Nc3cccc4c(C)c(C)[nH]c34)c(=S)c2=S)NC1=O,3,64.97254641,-0.28725,-0.0403,-7.81647465,-1.09661942,7.046000271 00038002_DHBD, C=CCC1(CC=C)C(=O)N=C(Nc2c(Nc3nc(=O)n(Cc4ccccc4)c(=O)[nH]3)c(=O)c2=O)NC1=O,2,2.678828418,-0.33244,-0.05553,-9.046157816,-1.511049042,5.048677345 00038034_DHBD, C=CCC1(CC=C)C(=O)N=C(Nc2c(Nc3nc(C)nc(OC)n3)c(=O)c2=O)NC1=O,2,55.81866071,-0.32977,-0.02822,-8.973503378,-0.767905708,8.630219637 00038070_DHBD, C=CCC1(CC=C)C(=O)N=C(Nc2c(Nc3nc4ccccc4[nH]3)c(=O)c2=O)NC1=O,2,2.888181903,-0.30211,-0.0434,-8.220836054,-1.18097476,6.639453911 00038081_DHBD, C=CCC1(CC=C)C(=O)N=C(Nc2c(Nc3nc[nH]n3)c(=O)c(=O)c2=O)NC1=O,5,45.22418727,-0.32441,-0.06751,-8.827650274,-1.837041614,3.477572378 00038109_DHBD, C=CCC1(CC=C)C(=O)N=C(Nc2c(Nc3ncccc3-c3ccccc3)c(=O)c(=O)c2=O)NC1=O,5,101.1532607,-0.30812,-0.05729,-8.384376568,-1.558941106,4.817863928 00038151_DHBD, C=CCC1(CC=C)C(=O)N=C(Nc2c(Nc3nnc(C(F)(F)F)s3)c(=S)c2=S)NC1=O,3,46.05063335,-0.31858,-0.05739,-8.669007812,-1.561662246,4.804749529 00038523_DHBD, C=CCN(C)c1ccc(Cl)c(S(=O)(=O)NC(=O)N[C@@H]2CCCC[C@H]2n2c(C)ccc2C)c1,0,22.11776522,-0.27049,0.01848,-7.360411586,0.502866672,14.75464384 00038729_DHBD, C=CCN(C)c1ccc(Cl)c(S(=O)(=O)NC(=O)Nc2ccc(NC(=O)c3ccc(F)cc3)cc2)c1,0,30.25773465,-0.28397,0.00578,-7.727221258,0.157281892,13.0891152 00039238_DHBD, C=CCN(C)c1ccc(Cl)c(S(=O)(=O)NC(=S)N[C@H](C(=O)O)C(C)C)c1,1,33.6517115,-0.2926,-0.01265,-7.96205564,-0.34422421,10.67213152 00039321_DHBD, C=CCN(C)c1ccc(Cl)c(S(=O)(=O)NC(=S)Nc2c(F)c(F)nc(F)c2F)c1,1,59.01073095,-0.29299,-0.02526,-7.972668086,-0.687359964,9.01840584 00039569_DHBD, C=CCN(C)c1ccc(Cl)c(S(=O)(=O)NS(=O)(=O)NC#N)c1,6,17.02940469,-0.29379,-0.00555,-7.994437206,-0.15102327,11.60325383 00040012_DHBD, C=CCN(C)c1ccc(Cl)c(S(=O)(=O)NS(=O)(=O)Nc2c(F)cc(F)cc2Br)c1,6,91.14983676,-0.28197,0.01618,-7.672798458,0.440280452,14.45301267 00040015_DHBD, C=CCN(C)c1ccc(Cl)c(S(=O)(=O)NS(=O)(=O)Nc2c(F)cccc2F)c1,6,1.364277901,-0.28213,0.01946,-7.677152282,0.529533844,14.88316495 00040436_DHBD, C=CCN(C)c1ccc(Cl)c(S(=O)(=O)Nc2c(NC(=O)OCC)c(=O)c2=O)c1,2,37.60137559,-0.28687,0.00192,-7.806134318,0.052245888,12.58289941 00040728_DHBD, C=CCN(C)c1ccc(Cl)c(S(=O)(=O)Nc2c(NC(C)(C)C(=O)O)c(=O)c2=O)c1,2,62.14770462,-0.29341,-0.01426,-7.984096874,-0.388034564,10.4609897 00040734_DHBD, C=CCN(C)c1ccc(Cl)c(S(=O)(=O)Nc2c(NC(C)(C)C(=O)OC)c2=O)c1,4,45.17144664,-0.28706,0.00776,-7.811304484,0.211160464,13.3487803 00040754_DHBD, C=CCN(C)c1ccc(Cl)c(S(=O)(=O)Nc2c(NC(C)C)c2=O)c1,4,42.89579813,-0.2859,0.01087,-7.77973926,0.295787918,13.7566381 00041101_DHBD, C=CCN(C)c1ccc(Cl)c(S(=O)(=O)Nc2c(NCCSCc3ccccn3)c(=S)c2=S)c1,3,5.366249841,-0.29176,-0.03082,-7.939198064,-0.838655348,8.289245271 00041317_DHBD, C=CCN(C)c1ccc(Cl)c(S(=O)(=O)Nc2c(NS(=O)(=O)Cc3ccccc3C(=O)OC)c(=S)c2=S)c1,3,25.20290575,-0.29345,-0.04133,-7.98518533,-1.124647162,6.910921964 00042054_DHBD, C=CCN(C)c1ccc(Cl)c(S(=O)(=O)Nc2c(Nc3c(F)cc(O)cc3F)c2=O)c1,4,31.35201873,-0.27679,0.02488,-7.531843406,0.677019632,15.59396536 00042139_DHBD, C=CCN(C)c1ccc(Cl)c(S(=O)(=O)Nc2c(Nc3cc(C)c4c(c3C)/C(=C3\c5ccccc5-c5ccc(N(C)C)cc53)[C@H](C)CS4)c(=O)c(=O)c2=O)c1,5,41.95848037,-0.25553,-0.04358,-6.953329042,-1.185872812,6.615847993 00042168_DHBD, C=CCN(C)c1ccc(Cl)c(S(=O)(=O)Nc2c(Nc3cc(Cl)c(F)c(Cl)c3F)c(=O)c2=O)c1,2,36.07943831,-0.29504,-0.01026,-8.028451456,-0.279188964,10.98556565 00042348_DHBD, C=CCN(C)c1ccc(Cl)c(S(=O)(=O)Nc2c(Nc3ccc(C)c(Cl)c3)c(=O)c2=O)c1,2,57.2959493,-0.29654,-0.00023,-8.069268556,-0.006258622,12.30093984 00042482_DHBD, C=CCN(C)c1ccc(Cl)c(S(=O)(=O)Nc2c(Nc3ccc(Oc4ccc(C(F)(F)F)cc4Cl)cc3F)c2=O)c1,4,26.20990155,-0.28453,0.01227,-7.742459642,0.333883878,13.94023968 00042741_DHBD, C=CCN(C)c1ccc(Cl)c(S(=O)(=O)Nc2c(Nc3ccccc3C#Cc3cc([N+](=O)[O-])ccc3O)c(=S)c2=S)c1,3,29.80780361,-0.2846,-0.02638,-7.74436444,-0.717836732,8.871524574 00042757_DHBD, C=CCN(C)c1ccc(Cl)c(S(=O)(=O)Nc2c(Nc3ccccc3C(=O)Cc3cccc(Br)c3)c(=S)c2=S)c1,3,53.21958408,-0.28692,-0.03737,-7.807494888,-1.016890018,7.430252154 00043206_DHBD, C=CCN(CC=C)[C@@H]1CCCC[C@H]1NC(=O)NCCC[Si](OCC)(OCC)OCC,0,31.17558451,-0.29163,0.07852,-7.935660582,2.136639128,22.62852884 00043264_DHBD, C=CCN(CC=C)[C@@H]1CCCC[C@H]1NC(=O)NCc1ccc(C(=O)c2ccc(C)cc2)cc1,0,42.7316069,-0.30478,-0.00324,-8.293490492,-0.088164936,11.90619644 00043402_DHBD, C=CCN(CC=C)[C@@H]1CCCC[C@H]1NC(=O)N[C@H](CN=P(c1ccc(OC)cc1)(c1ccc(OC)cc1)c1ccc(OC)cc1)c1ccccc1,0,33.29163349,-0.27688,0.03283,-7.534292432,0.893350262,16.63656006 00043422_DHBD, C=CCN(CC=C)[C@@H]1CCCC[C@H]1NC(=O)N[C@H](c1ccnc2ccc(OC)cc12)[C@H]1C[C@H]2CCN1C[C@H]2C=C,0,4.750275722,-0.28154,-0.00028,-7.661097556,-0.007619192,12.29438264 00043977_DHBD, C=CCN(CC=C)[C@@H]1CCCC[C@H]1NC(=S)NS(=O)(=O)c1ccc(Cl)cc1,1,13.35608495,-0.28876,0.00653,-7.857563864,0.177690442,13.18747319 00044004_DHBD, C=CCN(CC=C)[C@@H]1CCCC[C@H]1NC(=S)N[C@@H](CCc1ccccc1)P(=O)(Oc1ccccc1)Oc1ccccc1,1,13.35331949,-0.28567,0.04134,-7.773480638,1.124919276,17.75259539 00044235_DHBD, C=CCN(CC=C)[C@@H]1CCCC[C@H]1NC(=S)Nc1ccc(Cl)c([N+](=O)[O-])c1,1,29.99782914,-0.29847,-0.0259,-8.121786558,-0.70477526,8.934473688 00044313_DHBD, C=CCN(CC=C)[C@@H]1CCCC[C@H]1NC(=S)Nc1ccccc1/N=C/C=C/c1ccc(N(C)C)cc1,1,29.02027961,-0.26245,-0.01094,-7.14163193,-0.297692716,10.89638774 00044361_DHBD, C=CCN(CC=C)[C@@H]1CCCC[C@H]1NC(=S)Nc1nc(ON=C(C)C)nc(N(C)C)n1,1,37.4684789,-0.28431,0.02343,-7.736473134,0.637563102,15.40380658 00044741_DHBD, C=CCN(CC=C)[C@@H]1CCCC[C@H]1NS(=O)(=O)N[C@@H]1c2ccccc2C[C@@H]1O,6,75.03342573,-0.30086,0.04139,-8.186821804,1.126279846,17.75915259 00044990_DHBD, C=CCN(CC=C)[C@@H]1CCCC[C@H]1NS(=O)(=O)Nc1cccc2c(OCC(C)C)cc(C(=O)Nc3ccccc3-c3c(F)c(F)c(F)c(F)c3F)nc12,6,9.925298578,-0.2883,-0.02233,-7.84504662,-0.607630562,9.402657722 00045095_DHBD, C=CCN(CC=C)[C@@H]1CCCC[C@H]1Nc1c(N/C(N)=N/S(=O)(=O)c2ccc(C)cc2)c(=O)c1=O,2,1.925590219,-0.30292,-0.00254,-8.242877288,-0.069116956,11.99799723 00045204_DHBD, C=CCN(CC=C)[C@@H]1CCCC[C@H]1Nc1c(NC(=O)CCl)c(=S)c1=S,3,29.40475485,-0.29339,-0.03845,-7.983552646,-1.04627833,7.288616648 00045554_DHBD, C=CCN(CC=C)[C@@H]1CCCC[C@H]1Nc1c(NC(C)(C)C(=O)O)c(=O)c(=O)c1=O,5,32.3199023,-0.30397,-0.04846,-8.271449258,-1.318664444,5.975865335 00045683_DHBD, C=CCN(CC=C)[C@@H]1CCCC[C@H]1Nc1c(NC=C(c2ccc(F)cc2)c2ccc(F)cc2)c(=O)c1=O,2,4.887799093,-0.26814,0.00077,-7.296464796,0.020952778,12.43208383 00045870_DHBD, C=CCN(CC=C)[C@@H]1CCCC[C@H]1Nc1c(NCCN)c(=O)c(=O)c1=O,5,23.47540675,-0.28456,-0.02389,-7.743275984,-0.650080346,9.198073102 00045913_DHBD, C=CCN(CC=C)[C@@H]1CCCC[C@H]1Nc1c(NCCO[Si](C(C)C)(C(C)C)C(C)C)c1=O,4,30.04143487,-0.27018,0.08003,-7.351976052,2.177728342,22.82655626 00046014_DHBD, C=CCN(CC=C)[C@@H]1CCCC[C@H]1Nc1c(NC[C@@H]2CCCN2C(=O)OC(C)(C)C)c(=O)c(=O)c1=O,5,37.54601541,-0.27951,-0.02155,-7.605858414,-0.58640567,9.504950032 00046085_DHBD, C=CCN(CC=C)[C@@H]1CCCC[C@H]1Nc1c(NCc2ccc(Cl)cc2)c1=O,4,57.94157478,-0.27793,0.02688,-7.562864402,0.731442432,15.85625334 00046703_DHBD, C=CCN(CC=C)[C@@H]1CCCC[C@H]1Nc1c(N[C@H](c2ccnc3ccc(OC)cc23)[C@H]2C[C@@H]3CCN2C[C@@H]3C=C)c(=O)c1=O,2,19.13592305,-0.27599,-0.00492,-7.510074286,-0.133880088,11.68587454 00046886_DHBD, C=CCN(CC=C)[C@@H]1CCCC[C@H]1Nc1c(Nc2c3ccccc3nc3ccccc23)c(=O)c(=O)c1=O,5,40.22928896,-0.27787,-0.04645,-7.561231718,-1.26396953,6.23946475 00047239_DHBD, C=CCN(CC=C)[C@@H]1CCCC[C@H]1Nc1c(Nc2ccc(N(c3ccc(OC)cc3)c3ccc(OC)cc3)cc2)c(=O)c1=O,2,12.60587003,-0.24077,0.01628,-6.551688778,0.443001592,14.46612707 00047311_DHBD, C=CCN(CC=C)[C@@H]1CCCC[C@H]1Nc1c(Nc2ccc(Oc3ccnc(C(=O)NC)c3)cc2F)c(=O)c1=O,2,6.372511493,-0.28309,0.00111,-7.703275226,0.030204654,12.47667278 00047596_DHBD, C=CCN(CC=C)[C@@H]1CCCC[C@H]1Nc1c(Nc2ccccc2NC(=O)c2ccccc2)c(=S)c1=S,3,12.2611806,-0.26672,-0.01091,-7.257824608,-0.296876374,10.90032206 00047961_DHBD, C=CCNC(=O)NC(C)(C)CC(C)=O,0,37.92413506,-0.33583,0.04109,-9.138404462,1.118116426,17.71980939 00048096_DHBD, C=CCNC(=O)NCc1ccccc1,0,39.88454682,-0.32031,0.04994,-8.716083534,1.358937316,18.88043368 00048166_DHBD, C=CCNC(=O)N[C@@H]1CCCC[C@H]1N,0,40.5743423,-0.31427,0.07195,-8.551726678,1.95786023,21.76691284 00048333_DHBD, C=CCNC(=O)Nc1cc(OC)ccc1OC,0,28.22731742,-0.27136,0.05615,-7.384085504,1.52792011,19.69483784 00048489_DHBD, C=CCNC(=O)Nc1nc(C)cc(C)n1,0,50.26200043,-0.3155,0.03033,-8.5851967,0.825321762,16.30870009 00048491_DHBD, C=CCNC(=O)Nc1nc(C)nc(N)n1,0,50.16709965,-0.32881,0.03987,-8.947380434,1.084918518,17.55981373 00049252_DHBD, C=CCNS(=O)(=O)NC(=O)CCc1ccccc1,6,54.76920688,-0.34279,0.02169,-9.327795806,0.590215266,15.17561604 00049600_DHBD, C=CCNS(=O)(=O)N[C@H](CC(=O)OC)C(=O)OC,6,20.5276458,-0.34713,0.05257,-9.445893282,1.430503298,19.22534237 00049623_DHBD, C=CCNS(=O)(=O)N[C@H](c1ccnc2ccc(OC)cc12)C1CC2CCN1C[C@@H]2C=C,6,80.63016852,-0.29156,0.00045,-7.933755784,0.01224513,12.39011775 00049766_DHBD, C=CCNS(=O)(=O)Nc1ccc(N2CCOCC2)cc1,6,72.67161173,-0.26701,0.0512,-7.265715914,1.39322368,19.04567511 00050569_DHBD, C=CCNc1c(NCC(OCC)OCC)c1=O,4,1.797563495,-0.27535,0.06253,-7.49265899,1.701528842,20.53153648 00050671_DHBD, C=CCNc1c(NCCCSC)c(=O)c1=O,2,0.294876653,-0.27963,0.03558,-7.609123782,0.968181612,16.99720602 00051052_DHBD, C=CCNc1c(N[C@@H](/C=C/C)[Si](C)(C)C)c(=S)c1=S,3,7.055770526,-0.26414,-0.00239,-7.187619196,-0.065035246,12.01766883 00051186_DHBD, C=CCNc1c(N[C@@H](c2ccccc2)P(=O)(Oc2ccccc2)Oc2ccccc2)c(=O)c(=O)c1=O,5,33.17735764,-0.28901,-0.02831,-7.864366714,-0.770354734,8.618416679 00052426_DHBD, C=CCNc1c(Nc2ccccc2C(=O)NCCN2C(=O)c3cccc4cccc(c34)C2=O)c(=O)c(=O)c1=O,5,28.55272463,-0.27183,-0.05343,-7.396874862,-1.453905102,5.324079719 00052474_DHBD, C=CCNc1c(Nc2nc(-c3ccc(C)cc3)n[nH]2)c(=O)c(=O)c1=O,5,41.26986701,-0.29004,-0.05491,-7.892394456,-1.494177974,5.129986618 00052514_DHBD, C=CCNc1c(Nc2nc(C)cc(=O)[nH]2)c(=O)c(=O)c1=O,5,40.01370901,-0.3043,-0.05972,-8.28042902,-1.625064808,4.499184039 00052646_DHBD, C=CCNc1c(Nc2nnc(C(F)(F)F)s2)c(=O)c(=O)c1=O,5,44.76289227,-0.31532,-0.06239,-8.580298648,-1.697719246,4.149029593 00052835_DHBD, C=CCOC(=O)N[C@@H]1CCCC[C@@H]1NC(=O)NCC,0,16.53066482,-0.31961,0.07197,-8.697035554,1.958404458,21.76953572 00052986_DHBD, C=CCOC(=O)N[C@@H]1CCCC[C@@H]1NC(=O)N[C@@H](CP(c1ccccc1)c1ccccc1)[C@@H](C)O[Si](C)(C)C,0,4.824120333,-0.28837,0.04148,-7.846951418,1.128728872,17.77095555 00053012_DHBD, C=CCOC(=O)N[C@@H]1CCCC[C@@H]1NC(=O)N[C@@H]1CCCC[C@H]1N(C)Cc1ccccc1,0,29.67396477,-0.28025,0.05491,-7.62599485,1.494177974,19.5322193 00053168_DHBD, C=CCOC(=O)N[C@@H]1CCCC[C@@H]1NC(=O)Nc1cc(Cl)ccc1Cl,0,16.31421893,-0.29551,0.0425,-8.041240814,1.1564845,17.90472242 00053275_DHBD, C=CCOC(=O)N[C@@H]1CCCC[C@@H]1NC(=O)Nc1cccc(F)c1F,0,34.85121353,-0.30167,0.05082,-8.208863038,1.382883348,18.99584039 00053442_DHBD, C=CCOC(=O)N[C@@H]1CCCC[C@@H]1NC(=S)NC(=O)c1c(Cl)c(CC)nn1C,1,40.52277338,-0.28807,0.00864,-7.838787998,0.235106496,13.46418701 00053624_DHBD, C=CCOC(=O)N[C@@H]1CCCC[C@@H]1NC(=S)NCc1ccc(F)cc1,1,0.957390365,-0.29837,0.03798,-8.119065418,1.033488972,17.31195159 00053917_DHBD, C=CCOC(=O)N[C@@H]1CCCC[C@@H]1NC(=S)Nc1ccc(N=O)cn1,1,57.17257672,-0.30575,-0.04486,-8.31988555,-1.220703404,6.447983689 00054192_DHBD, C=CCOC(=O)N[C@@H]1CCCC[C@@H]1NS(=O)(=O)NC(CO)CO,6,2.104560261,-0.33284,0.05473,-9.057042376,1.489279922,19.50861338 00054351_DHBD, C=CCOC(=O)N[C@@H]1CCCC[C@@H]1NS(=O)(=O)N[C@@H](C(C)C)P(=O)(Oc1ccccc1)Oc1ccccc1,6,2.190213157,-0.32328,0.04044,-8.796901392,1.100429016,17.6345658 00054419_DHBD, C=CCOC(=O)N[C@@H]1CCCC[C@@H]1NS(=O)(=O)N[C@H](C(=O)N(CC(C)C)CC(C)C)C(C)(C)C,6,77.57697781,-0.32474,0.06474,-8.836630036,1.761666036,20.82136469 00054784_DHBD, C=CCOC(=O)N[C@@H]1CCCC[C@@H]1Nc1c(NC(=O)/C=C/c2ccccc2)c(=O)c1=O,2,49.17889082,-0.29224,-0.02287,-7.952259536,-0.622324718,9.331839969 00055054_DHBD, C=CCOC(=O)N[C@@H]1CCCC[C@@H]1Nc1c(NC(=O)c2cc3ccccc3oc2=O)c1=O,4,12.54840558,-0.28991,-0.04632,-7.888856974,-1.260432048,6.256513468 00055129_DHBD, C=CCOC(=O)N[C@@H]1CCCC[C@@H]1Nc1c(NC(=O)c2cccc(Cl)c2)c(=S)c1=S,3,19.45228489,-0.29594,-0.04744,-8.052941716,-1.290908816,6.109632202 00055556_DHBD, C=CCOC(=O)N[C@@H]1CCCC[C@@H]1Nc1c(NCCN2CCOCC2)c(=O)c1=O,2,30.76439117,-0.28587,0.02969,-7.778922918,0.807906466,16.22476794 00055650_DHBD, C=CCOC(=O)N[C@@H]1CCCC[C@@H]1Nc1c(NCN(C)[N+](=O)[O-])c1=O,4,18.78417119,-0.28414,0.01938,-7.731847196,0.527356932,14.87267343 00055810_DHBD, C=CCOC(=O)N[C@@H]1CCCC[C@@H]1Nc1c(NP(=O)(N(C)C=O)N(CCCl)CCCl)c1=O,4,8.266004304,-0.28949,0.05263,-7.877428186,1.432135982,19.23321101 00055936_DHBD, C=CCOC(=O)N[C@@H]1CCCC[C@@H]1Nc1c(N[C@@H](C)c2ccccc2)c(=O)c1=O,2,8.936711271,-0.28686,0.01831,-7.805862204,0.498240734,14.73234936 00056330_DHBD, C=CCOC(=O)N[C@@H]1CCCC[C@@H]1Nc1c(N[C@H](Cc2ccc(-c3ccccc3)cc2)C[C@@H](C)C(=O)OCC)c1=O,4,20.85823072,-0.26886,0.02812,-7.316057004,0.765184568,16.01887188 00056448_DHBD, C=CCOC(=O)N[C@@H]1CCCC[C@@H]1Nc1c(N[C@H]2[C@@H](COC(=O)n3ccnc3)C[C@H]3C[C@@H]2C3(C)C)c(=O)c1=O,2,2.371797146,-0.2784,0.02103,-7.57565376,0.572255742,15.08906101 00057030_DHBD, C=CCOC(=O)N[C@@H]1CCCC[C@@H]1Nc1c(Nc2ccc3c(CCCC)cc(=O)[nH]c3n2)c1=O,4,7.49005894,-0.27459,-0.00347,-7.471978326,-0.094423558,11.87603332 00057105_DHBD, C=CCOC(=O)N[C@@H]1CCCC[C@@H]1Nc1c(Nc2cccc(C#Cc3ccccc3)n2)c(=S)c1=S,3,17.45991595,-0.26221,-0.0153,-7.135101194,-0.41633442,10.32459995 00057242_DHBD, C=CCOC(=O)N[C@@H]1CCCC[C@@H]1Nc1c(Nc2ccccc2C#CC(=O)OCC)c1=O,4,45.14604506,-0.28018,-0.00923,-7.624090052,-0.251161222,11.12064396 00057271_DHBD, C=CCOC(=O)N[C@@H]1CCCC[C@@H]1Nc1c(Nc2ccccc2NC(=O)c2cccc(N)c2)c(=O)c(=O)c1=O,5,14.79558008,-0.26948,-0.01989,-7.332928072,-0.541234746,9.722649051 00058165_DHBD, C=C[C@@H]1CN2CC[C@@H]1C[C@@H]2[C@H](NC(=O)N[C@@H]1CCCC[C@H]1/N=C/c1cc(OC)cc(C(C)(C)C)c1O)c1ccnc2ccc(OC)cc12,0,5.617481959,-0.28072,0.00014,-7.638784208,0.003809596,12.34946312 00058408_DHBD, C=C[C@@H]1CN2CC[C@@H]1C[C@@H]2[C@H](NC(=O)Nc1c(F)cccc1F)c1ccnc2ccc(OC)cc12,0,48.92982531,-0.28613,0.00467,-7.785997882,0.127077238,12.94354538 00058913_DHBD, C=C[C@@H]1CN2CC[C@@H]1C[C@@H]2[C@H](NC(=S)NC(=O)C(Cl)(Cl)Cl)c1ccnc2ccccc12,1,46.34815473,-0.30246,-0.00889,-8.230360044,-0.241909346,11.16523291 00059159_DHBD, C=C[C@@H]1CN2CC[C@@H]1C[C@@H]2[C@H](NC(=S)NC(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccnc2ccccc12,1,31.74154255,-0.27902,0.00569,-7.592524828,0.154832866,13.07731225 00059765_DHBD, C=C[C@@H]1CN2CC[C@@H]1C[C@@H]2[C@H](NC(=S)Nc1c(F)c(F)c(F)c(F)c1F)c1ccnc2ccc(OC)cc12,1,56.25012923,-0.29003,-0.00045,-7.892122342,-0.01224513,12.27208816 00060240_DHBD, C=C[C@@H]1CN2CC[C@@H]1C[C@@H]2[C@H](NC(=S)Nc1nnc(C(F)(F)F)s1)c1ccnc2ccccc12,1,0.897916322,-0.31146,-0.01166,-8.475262644,-0.317284924,10.80196407 00060351_DHBD, C=C[C@@H]1CN2CC[C@@H]1C[C@@H]2[C@H](NS(=O)(=O)NC(=O)OCc1ccccc1)c1ccnc2ccc(OC)cc12,6,84.72623711,-0.2986,-0.01022,-8.12532404,-0.278100508,10.99081141 00060829_DHBD, C=C[C@@H]1CN2CC[C@@H]1C[C@@H]2[C@H](NS(=O)(=O)N[C@@H](C)C(=O)OC)c1ccnc2ccc(OC)cc12,6,44.72682278,-0.28452,0.00064,-7.742187528,0.017415296,12.41503511 00061112_DHBD, C=C[C@@H]1CN2CC[C@@H]1C[C@@H]2[C@H](NS(=O)(=O)Nc1c(-c2ccccc2)cccc1-c1ccccc1)c1ccnc2ccc(OC)cc12,6,38.81547069,-0.28535,0.00087,-7.76477299,0.023673918,12.44519823 00061366_DHBD, C=C[C@@H]1CN2CC[C@@H]1C[C@@H]2[C@H](NS(=O)(=O)Nc1ccc(S(N)(=O)=O)cc1)c1ccnc2ccc(OC)cc12,6,0.90535596,-0.29632,-0.00679,-8.063282048,-0.184765406,11.44063528 00061450_DHBD, C=C[C@@H]1CN2CC[C@@H]1C[C@@H]2[C@H](NS(=O)(=O)Nc1cccc2cc[nH]c12)c1ccnc2ccc(OC)cc12,6,37.62233079,-0.27557,-0.00142,-7.498645498,-0.038640188,12.1448785 00061616_DHBD, C=C[C@@H]1CN2CC[C@@H]1C[C@@H]2[C@H](NS(=O)(=O)Nc1nonc1C)c1ccnc2ccc(OC)cc12,6,58.28822198,-0.28348,0.00784,-7.713887672,0.213337376,13.35927182 00061691_DHBD, C=C[C@@H]1CN2CC[C@@H]1C[C@@H]2[C@H](Nc1c(NC(=O)C(=C)C)c(=O)c(=O)c1=O)c1ccnc2ccccc12,5,53.69494528,-0.30155,-0.04522,-8.20559767,-1.230499508,6.400771854 00061692_DHBD, C=C[C@@H]1CN2CC[C@@H]1C[C@@H]2[C@H](Nc1c(NC(=O)C(=C)C)c(=O)c1=O)c1ccnc2ccc(OC)cc12,2,0.498892359,-0.28888,-0.00339,-7.860829232,-0.092246646,11.88652484 00061722_DHBD, C=C[C@@H]1CN2CC[C@@H]1C[C@@H]2[C@H](Nc1c(NC(=O)C(Cl)(Cl)Cl)c(=O)c(=O)c1=O)c1ccnc2ccc(OC)cc12,5,74.76248987,-0.30132,-0.0511,-8.199339048,-1.39050254,5.629645209 00061806_DHBD, C=C[C@@H]1CN2CC[C@@H]1C[C@@H]2[C@H](Nc1c(NC(=O)CCC)c(=S)c1=S)c1ccnc2ccc(OC)cc12,3,31.11502749,-0.28608,-0.02661,-7.784637312,-0.724095354,8.841361457 00061991_DHBD, C=C[C@@H]1CN2CC[C@@H]1C[C@@H]2[C@H](Nc1c(NC(=O)OCC)c(=S)c1=S)c1ccnc2ccccc12,3,31.55058467,-0.28218,-0.02834,-7.678512852,-0.771171076,8.614482359 00062345_DHBD, C=C[C@@H]1CN2CC[C@@H]1C[C@@H]2[C@H](Nc1c(NC(=O)c2ccc([N+](=O)[O-])cc2)c1=O)c1ccnc2ccccc12,4,2.723643998,-0.30361,-0.04072,-8.261653154,-1.108048208,6.990919797 00062637_DHBD, C=C[C@@H]1CN2CC[C@@H]1C[C@@H]2[C@H](Nc1c(NC(CO)(CO)CO)c(=O)c1=O)c1ccnc2ccccc12,2,1.761267841,-0.28973,-0.00317,-7.883958922,-0.086260138,11.91537652 00062794_DHBD, C=C[C@@H]1CN2CC[C@@H]1C[C@@H]2[C@H](Nc1c(NC2c3ccccc3C=Cc3ccccc32)c(=O)c(=O)c1=O)c1ccnc2ccc(OC)cc12,5,45.22723739,-0.27961,-0.01999,-7.608579554,-0.543955886,9.709534653 00062867_DHBD, C=C[C@@H]1CN2CC[C@@H]1C[C@@H]2[C@H](Nc1c(NCC(=O)OC(C)(C)C)c(=O)c(=O)c1=O)c1ccnc2ccccc12,5,26.54147589,-0.28552,-0.02215,-7.769398928,-0.60273251,9.42626364 00062902_DHBD, C=C[C@@H]1CN2CC[C@@H]1C[C@@H]2[C@H](Nc1c(NCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(=S)c1=S)c1ccnc2ccc(OC)cc12,3,16.51026989,-0.27726,-0.01356,-7.544632764,-0.368986584,10.55279049 00063291_DHBD, C=C[C@@H]1CN2CC[C@@H]1C[C@@H]2[C@H](Nc1c(NCCSCc2c[nH]cn2)c(=O)c(=O)c1=O)c1ccnc2ccccc12,5,10.11673209,-0.28363,-0.0274,-7.717969382,-0.74559236,8.737757707 00063333_DHBD, C=C[C@@H]1CN2CC[C@@H]1C[C@@H]2[C@H](Nc1c(NCCc2cc(OC)ccc2OC)c(=O)c1=O)c1ccnc2ccccc12,2,16.58718081,-0.27522,-0.00112,-7.489121508,-0.030476768,12.18422169 00063407_DHBD, C=C[C@@H]1CN2CC[C@@H]1C[C@@H]2[C@H](Nc1c(NCN(C)[N+](=O)[O-])c(=S)c1=S)c1ccnc2ccccc12,3,14.19782309,-0.27806,-0.01338,-7.566401884,-0.364088532,10.57639641 00063534_DHBD, C=C[C@@H]1CN2CC[C@@H]1C[C@@H]2[C@H](Nc1c(NC[C@]23C[C@H]4C[C@H](C[C@H](C4)C2)C3)c(=S)c1=S)c1ccnc2ccc(OC)cc12,3,2.338877248,-0.26565,-0.00938,-7.22870841,-0.255242932,11.10097236 00063548_DHBD, C=C[C@@H]1CN2CC[C@@H]1C[C@@H]2[C@H](Nc1c(NCc2c(O)c(=O)cc(C)n2C)c(=O)c1=O)c1ccnc2ccc(OC)cc12,2,0.047396923,-0.2837,-0.00269,-7.71987418,-0.073198666,11.97832563 00064290_DHBD, C=C[C@@H]1CN2CC[C@@H]1C[C@@H]2[C@H](Nc1c(N[C@@H]2CCCC[C@H]2n2c(C)ccc2-c2ccccc2)c(=O)c(=O)c1=O)c1ccnc2ccc(OC)cc12,5,26.1593769,-0.27585,-0.02021,-7.50626469,-0.549942394,9.680682975 00064546_DHBD, C=C[C@@H]1CN2CC[C@@H]1C[C@@H]2[C@H](Nc1c(N[C@H](C)C(c2ccccc2)(c2ccccc2)c2ccccc2)c(=O)c(=O)c1=O)c1ccnc2ccc(OC)cc12,5,51.47042754,-0.27714,-0.01857,-7.541367396,-0.505315698,9.895759115 00064559_DHBD, C=C[C@@H]1CN2CC[C@@H]1C[C@@H]2[C@H](Nc1c(N[C@H](C)CC)c(=S)c1=S)c1ccnc2ccccc12,3,13.46880636,-0.27516,-0.01689,-7.487488824,-0.459600546,10.11608101 00064826_DHBD, C=C[C@@H]1CN2CC[C@@H]1C[C@@H]2[C@H](Nc1c(N[C@H](c2ccnc3ccc(OC)cc23)[C@@H]2C[C@@H]3CCN2C[C@@H]3C=C)c(=O)c(=O)c1=O)c1ccnc2ccc(OC)cc12,5,21.85574027,-0.27532,-0.02144,-7.491842648,-0.583412416,9.519375871 00064829_DHBD, C=C[C@@H]1CN2CC[C@@H]1C[C@@H]2[C@H](Nc1c(N[C@H](c2ccnc3ccc(OC)cc23)[C@@H]2C[C@@H]3CCN2C[C@@H]3C=C)c(=O)c1=O)c1ccnc2ccccc12,2,12.93609943,-0.28568,-0.00793,-7.773752752,-0.215786402,11.29113114 00064940_DHBD, C=C[C@@H]1CN2CC[C@@H]1C[C@@H]2[C@H](Nc1c(N[C@H]2C[C@H](N3CCCCCC3)c3ccccc3N(C)C2=O)c1=O)c1ccnc2ccc(OC)cc12,4,12.96230319,-0.26611,0.00265,-7.241225654,0.07211021,12.67863452 00064942_DHBD, C=C[C@@H]1CN2CC[C@@H]1C[C@@H]2[C@H](Nc1c(N[C@H]2OC[C@@H](O)[C@H](O)[C@H]2O)c(=O)c(=O)c1=O)c1ccnc2ccc(OC)cc12,5,14.38625345,-0.28557,-0.02109,-7.770759498,-0.573888426,9.565276267 00065269_DHBD, C=C[C@@H]1CN2CC[C@@H]1C[C@@H]2[C@H](Nc1c(Nc2cc(C(C)(C)C)n(C)n2)c1=O)c1ccnc2ccccc12,4,16.16751138,-0.2666,0.00198,-7.25455924,0.053878572,12.59076805 00065548_DHBD, C=C[C@@H]1CN2CC[C@@H]1C[C@@H]2[C@H](Nc1c(Nc2cc3ccc(N(CC)CC)cc3oc2=O)c1=O)c1ccnc2ccc(OC)cc12,4,23.88302983,-0.25658,-0.01118,-6.981901012,-0.304223452,10.86491318 00065596_DHBD, C=C[C@@H]1CN2CC[C@@H]1C[C@@H]2[C@H](Nc1c(Nc2ccc(-c3ccc(I)cc3)cc2)c1=O)c1ccnc2ccc(OC)cc12,4,21.81432287,-0.27781,-0.00094,-7.559599034,-0.025578716,12.20782761 00065798_DHBD, C=C[C@@H]1CN2CC[C@@H]1C[C@@H]2[C@H](Nc1c(Nc2ccc(C/C=N\OC(C)(C)C)cc2)c(=O)c(=O)c1=O)c1ccnc2ccc(OC)cc12,5,47.47001662,-0.2758,-0.03008,-7.50490412,-0.818518912,8.386291821 00066025_DHBD, C=C[C@@H]1CN2CC[C@@H]1C[C@@H]2[C@H](Nc1c(Nc2ccc(OCCC(C)C)cc2)c(=O)c1=O)c1ccnc2ccccc12,2,19.98531265,-0.26947,-0.01609,-7.332655958,-0.437831426,10.2209962 00066145_DHBD, C=C[C@@H]1CN2CC[C@@H]1C[C@@H]2[C@H](Nc1c(Nc2ccc3c(c2)CC[C@]32OC(=O)N(CC(=O)N3Cc4ccccc4CC[C@H]3C)C2=O)c(=O)c1=O)c1ccnc2ccccc12,2,1.657989372,-0.28119,-0.01063,-7.651573566,-0.289257182,10.93704237 00066204_DHBD, C=C[C@@H]1CN2CC[C@@H]1C[C@@H]2[C@H](Nc1c(Nc2ccc3ccccc3c2-c2c(P(c3ccccc3)c3ccccc3)ccc3ccccc23)c1=O)c1ccnc2ccc(OC)cc12,4,32.79246935,-0.26384,0.00299,-7.179455776,0.081362086,12.72322348 00066415_DHBD, C=C[C@@H]1CN2CC[C@@H]1C[C@@H]2[C@H](Nc1c(Nc2cccc3cnccc23)c(=O)c(=O)c1=O)c1ccnc2ccccc12,5,38.97995109,-0.28942,-0.04438,-7.875523388,-1.207641932,6.510932803 00066444_DHBD, C=C[C@@H]1CN2CC[C@@H]1C[C@@H]2[C@H](Nc1c(Nc2ccccc2-c2ccccc2)c1=O)c1ccnc2ccc(OC)cc12,4,16.48529527,-0.26815,-0.00241,-7.29673691,-0.065579474,12.01504595 00066506_DHBD, C=C[C@@H]1CN2CC[C@@H]1C[C@@H]2[C@H](Nc1c(Nc2ccccc2/N=C/c2ccccc2)c(=S)c1=S)c1ccnc2ccc(OC)cc12,3,28.07301344,-0.2613,-0.02364,-7.11033882,-0.643277496,9.230859099 00066557_DHBD, C=C[C@@H]1CN2CC[C@@H]1C[C@@H]2[C@H](Nc1c(Nc2ccccc2C#Cc2cc([N+](=O)[O-])ccc2O)c1=O)c1ccnc2ccccc12,4,22.89935275,-0.2899,-0.02161,-7.88858486,-0.588038354,9.497081393 00066730_DHBD, C=C[C@@H]1CN2CC[C@@H]1C[C@@H]2[C@H](Nc1c(Nc2nc(=O)cc(C)[nH]2)c(=S)c1=S)c1ccnc2ccc(OC)cc12,3,22.98482298,-0.28666,-0.03193,-7.800419924,-0.868860002,8.143675445 00066737_DHBD, C=C[C@@H]1CN2CC[C@@H]1C[C@@H]2[C@H](Nc1c(Nc2nc(=O)n(Cc3ccccc3)c(=O)[nH]2)c(=O)c1=O)c1ccnc2ccccc12,2,50.59256704,-0.31439,-0.01494,-8.554992046,-0.406538316,10.37181179 00066779_DHBD, C=C[C@@H]1CN2CC[C@@H]1C[C@@H]2[C@H](Nc1c(Nc2nc(C)cc(C)n2)c(=S)c1=S)c1ccnc2ccccc12,3,30.29762154,-0.27438,-0.02087,-7.466263932,-0.567901918,9.594127944 00067351_DHBD, C=C[C@@H]1CN2CC[C@H]1CC2[C@@H](NC(=O)NCc1ccc(Cl)cc1)c1ccnc2ccc(OC)cc12,0,21.07176578,-0.28759,0.00277,-7.825726526,0.075375578,12.6943718 00067577_DHBD, C=C[C@@H]1CN2CC[C@H]1CC2[C@@H](NC(=O)Nc1cc(Cl)c(F)c(Cl)c1F)c1ccnc2ccc(OC)cc12,0,2.430842281,-0.29153,-0.00328,-7.932939442,-0.089253392,11.90095068 00067725_DHBD, C=C[C@@H]1CN2CC[C@H]1CC2[C@@H](NC(=O)Nc1ccccc1C(=O)NCCN1C(=O)c2cccc3cccc(c23)C1=O)c1ccnc2ccc(OC)cc12,0,44.01723756,-0.28351,-0.03945,-7.714704014,-1.07348973,7.157472661 00067760_DHBD, C=C[C@@H]1CN2CC[C@H]1CC2[C@@H](NC(=O)Nc1nc2ccccc2[nH]1)c1ccnc2ccc(OC)cc12,0,17.48695406,-0.28123,-0.002,-7.652662022,-0.0544228,12.06881498 00067835_DHBD, C=C[C@@H]1CN2CC[C@H]1CC2[C@@H](NC(=S)NC(=O)OCCCCC)c1ccnc2ccc(OC)cc12,1,13.14500887,-0.28269,-0.00067,-7.692390666,-0.018231638,12.24323649 00067913_DHBD, C=C[C@@H]1CN2CC[C@H]1CC2[C@@H](NC(=S)NC(C)C)c1ccnc2ccc(OC)cc12,1,11.88817465,-0.28202,0.00389,-7.674159028,0.105852346,12.84125307 00068171_DHBD, C=C[C@@H]1CN2CC[C@H]1CC2[C@@H](NC(=S)N[C@H](CN(C)C)C(C)C)c1ccnc2ccc(OC)cc12,1,27.61711825,-0.28396,0.00374,-7.726949144,0.101770636,12.82158147 00069141_DHBD, C=C[C@@H]1CN2CC[C@H]1CC2[C@@H](NS(=O)(=O)Nc1nccc(C)n1)c1ccnc2ccc(OC)cc12,6,55.46059053,-0.28711,0.00284,-7.812665054,0.077280376,12.70355188 00069176_DHBD, C=C[C@@H]1CN2CC[C@H]1CC2[C@@H](Nc1c(N/C(N)=N/S(=O)(=O)c2ccc(C)cc2)c(=O)c1=O)c1ccnc2ccc(OC)cc12,2,22.7605759,-0.29982,-0.01252,-8.158521948,-0.340686728,10.68918024 00069349_DHBD, C=C[C@@H]1CN2CC[C@H]1CC2[C@@H](Nc1c(NC(=O)OCCCCC)c(=S)c1=S)c1ccnc2ccc(OC)cc12,3,41.1468627,-0.28123,-0.02623,-7.652662022,-0.713755022,8.891196172 00069555_DHBD, C=C[C@@H]1CN2CC[C@H]1CC2[C@@H](Nc1c(NC(=O)c2cccc3ccccc23)c(=O)c(=O)c1=O)c1ccnc2ccc(OC)cc12,5,46.06929658,-0.3029,-0.04755,-8.24233306,-1.29390207,6.095206364 00069867_DHBD, C=C[C@@H]1CN2CC[C@H]1CC2[C@@H](Nc1c(NCCCC)c(=O)c(=O)c1=O)c1ccnc2ccc(OC)cc12,5,38.79766076,-0.29001,-0.02726,-7.891578114,-0.741782764,8.756117865 00071021_DHBD, C=C[C@@H]1CN2CC[C@H]1CC2[C@@H](Nc1c(Nc2cc(C(F)(F)F)cc3cc(CCCC)[nH]c23)c(=S)c1=S)c1ccnc2ccc(OC)cc12,3,12.88863172,-0.27861,-0.02219,-7.581368154,-0.603820966,9.421017881 00071223_DHBD, C=C[C@@H]1CN2CC[C@H]1CC2[C@@H](Nc1c(Nc2ccc(C(=O)OCC)cc2)c(=O)c(=O)c1=O)c1ccnc2ccc(OC)cc12,5,58.55894953,-0.29493,-0.04844,-8.025458202,-1.318120216,5.978488215 00071428_DHBD, C=C[C@@H]1CN2CC[C@H]1CC2[C@@H](Nc1c(Nc2ccc3c(c2)CC[C@@]32OC(=O)NC2=O)c(=O)c1=O)c1ccnc2ccc(OC)cc12,2,2.779064673,-0.28595,-0.00757,-7.78109983,-0.205990298,11.33834297 00071534_DHBD, C=C[C@@H]1CN2CC[C@H]1CC2[C@@H](Nc1c(Nc2cccc3c(C)c(C)[nH]c23)c1=O)c1ccnc2ccc(OC)cc12,4,11.62924116,-0.25255,-0.00337,-6.87223907,-0.091702418,11.88914772 00071722_DHBD, C=C[C@@H]1CN2CC[C@H]1CC2[C@@H](Nc1c(Nc2nc(-c3ccccc3)nc3ccccc23)c1=O)c1ccnc2ccc(OC)cc12,4,30.47420621,-0.28563,-0.0084,-7.772392182,-0.22857576,11.22949346 00071833_DHBD, C=C[C@@H]1CN2CC[C@H]1CC2[C@@H](Nc1c(Nc2nccc(OC)n2)c(=S)c1=S)c1ccnc2ccc(OC)cc12,3,49.25710929,-0.26913,-0.01601,-7.323404082,-0.435654514,10.23148772 00071852_DHBD, C=C[C@@H]1CN2CC[C@H]1CC2[C@@H](Nc1c(Nc2nn3ccccc3c2C(=O)OC)c(=O)c1=O)c1ccnc2ccc(OC)cc12,2,66.72118259,-0.27152,-0.00514,-7.388439328,-0.139866596,11.65702286 00071951_DHBD, C=C[C@@H]1CN2CC[C@H]1C[C@H]2[C@H](NC(=O)NC(=O)Nc1ccccc1)c1ccnc2ccc(OC)cc12,0,6.819550964,-0.29007,-0.00508,-7.893210798,-0.138233912,11.6648915 00072069_DHBD, C=C[C@@H]1CN2CC[C@H]1C[C@H]2[C@H](NC(=O)NCC(=O)OCCC)c1ccnc2ccc(OC)cc12,0,33.0684023,-0.28171,0.00696,-7.665723494,0.189391344,13.24386511 00072190_DHBD, C=C[C@@H]1CN2CC[C@H]1C[C@H]2[C@H](NC(=O)NS(=O)c1c(C(C)C)cc(C(C)C)cc1C(C)C)c1ccnc2ccc(OC)cc12,0,24.85107229,-0.29203,0.00179,-7.946545142,0.048708406,12.5658507 00072216_DHBD, C=C[C@@H]1CN2CC[C@H]1C[C@H]2[C@H](NC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@]1(C(=O)OCC)Cc2cc(Br)c(OC)cc2C1)c1ccnc2ccc(OC)cc12,0,23.62160319,-0.28616,0.00277,-7.786814224,0.075375578,12.6943718 00072281_DHBD, C=C[C@@H]1CN2CC[C@H]1C[C@H]2[C@H](NC(=O)N[C@H](C)c1cccc2ccccc12)c1ccnc2ccc(OC)cc12,0,3.237880769,-0.28182,0.00784,-7.668716748,0.213337376,13.35927182 00072393_DHBD, C=C[C@@H]1CN2CC[C@H]1C[C@H]2[C@H](NC(=O)Nc1cc(Cl)ccc1O)c1ccnc2ccc(OC)cc12,0,18.26489716,-0.28838,-0.00181,-7.847223532,-0.049252634,12.09373234 00072548_DHBD, C=C[C@@H]1CN2CC[C@H]1C[C@H]2[C@H](NC(=O)Nc1nc(-c2ccccc2)n[nH]1)c1ccnc2ccc(OC)cc12,0,4.972589502,-0.28816,-0.00393,-7.841237024,-0.106940802,11.81570709 00073039_DHBD, C=C[C@@H]1CN2CC[C@H]1C[C@H]2[C@H](NC(=S)Nc1c(F)c(F)nc(F)c1F)c1ccnc2ccc(OC)cc12,1,51.46109608,-0.29022,-0.00257,-7.897292508,-0.069933298,11.99406291 00073135_DHBD, C=C[C@@H]1CN2CC[C@H]1C[C@H]2[C@H](NC(=S)Nc1ccc(N2CCOCC2)cc1)c1ccnc2ccc(OC)cc12,1,25.16012475,-0.26226,0.00241,-7.136461764,0.065579474,12.64715997 00073141_DHBD, C=C[C@@H]1CN2CC[C@H]1C[C@H]2[C@H](NC(=S)Nc1ccc(OC(F)(F)F)cc1)c1ccnc2ccc(OC)cc12,1,22.22541707,-0.28587,-0.00112,-7.778922918,-0.030476768,12.18422169 00073232_DHBD, C=C[C@@H]1CN2CC[C@H]1C[C@H]2[C@H](NC(=S)Nc1nc(-c2ccc(Cl)c(Cl)c2Cl)c(-n2cncn2)s1)c1ccnc2ccc(OC)cc12,1,4.302055848,-0.29362,-0.01131,-7.989811268,-0.307760934,10.84786446 00073520_DHBD, C=C[C@@H]1CN2CC[C@H]1C[C@H]2[C@H](NS(=O)(=O)NC[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)cc3CCC21)c1ccnc2ccc(OC)cc12,6,85.48204466,-0.29227,-0.00423,-7.953075878,-0.115104222,11.77636389 00073606_DHBD, C=C[C@@H]1CN2CC[C@H]1C[C@H]2[C@H](NS(=O)(=O)N[C@@H]1CCCC[C@H]1/N=C/c1cc(OC)cc(C(C)(C)C)c1O)c1ccnc2ccc(OC)cc12,6,77.91186946,-0.27062,-0.00953,-7.363949068,-0.259324642,11.08130076 00073709_DHBD, C=C[C@@H]1CN2CC[C@H]1C[C@H]2[C@H](NS(=O)(=O)N[N+](=O)[O-])c1ccnc2ccc(OC)cc12,6,69.29348264,-0.29038,-0.00914,-7.901646332,-0.248712196,11.13244691 00074002_DHBD, C=C[C@@H]1CN2CC[C@H]1C[C@H]2[C@H](Nc1c(NC(=O)C(=C)C)c(=O)c1=O)c1ccnc2ccc(OC)cc12,2,53.29267392,-0.29054,-0.00816,-7.906000156,-0.222045024,11.26096802 00074314_DHBD, C=C[C@@H]1CN2CC[C@H]1C[C@H]2[C@H](Nc1c(NC(=O)c2ccc(OC)cc2)c(=O)c1=O)c1ccnc2ccc(OC)cc12,2,14.41349295,-0.28633,-0.01408,-7.791440162,-0.383136512,10.48459562 00074469_DHBD, C=C[C@@H]1CN2CC[C@H]1C[C@H]2[C@H](Nc1c(NC(CC)(CC)CC)c(=O)c(=O)c1=O)c1ccnc2ccc(OC)cc12,5,46.51290771,-0.28373,-0.02269,-7.720690522,-0.617426666,9.355445887 00074682_DHBD, C=C[C@@H]1CN2CC[C@H]1C[C@H]2[C@H](Nc1c(NCCCCCC)c(=O)c1=O)c1ccnc2ccc(OC)cc12,2,11.78562745,-0.28,-0.00406,-7.619192,-0.110478284,11.79865837 00074874_DHBD, C=C[C@@H]1CN2CC[C@H]1C[C@H]2[C@H](Nc1c(NC[C@@H](C(=O)N[C@H](C(=O)OC(C)(C)C)C(C)C)C(F)(F)F)c(=O)c1=O)c1ccnc2ccc(OC)cc12,2,17.11993165,-0.28535,-0.00024,-7.76477299,-0.006530736,12.2996284 00074913_DHBD, C=C[C@@H]1CN2CC[C@H]1C[C@H]2[C@H](Nc1c(NC[C@H]2CC[C@@](C)(N=C=O)CC2)c(=O)c(=O)c1=O)c1ccnc2ccc(OC)cc12,5,23.237248,-0.27999,-0.02706,-7.618919886,-0.736340484,8.782346663 00074938_DHBD, C=C[C@@H]1CN2CC[C@H]1C[C@H]2[C@H](Nc1c(NCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c(=O)c1=O)c1ccnc2ccc(OC)cc12,2,3.161662259,-0.27324,-0.00649,-7.435242936,-0.176601986,11.47997848 00075293_DHBD, C=C[C@@H]1CN2CC[C@H]1C[C@H]2[C@H](Nc1c(N[C@@H]2CCCC[C@H]2NC(C)=O)c(=O)c(=O)c1=O)c1ccnc2ccc(OC)cc12,5,47.11044336,-0.2954,-0.03621,-8.03824756,-0.985324794,7.582379179 00075873_DHBD, C=C[C@@H]1CN2CC[C@H]1C[C@H]2[C@H](Nc1c(Nc2cc(Cl)c(OC(F)(F)[C@@H](F)C(F)(F)F)cc2Cl)c(=O)c(=O)c1=O)c1ccnc2ccc(OC)cc12,5,54.3699808,-0.29202,-0.04455,-7.946273028,-1.21226787,6.488638326 00076064_DHBD, C=C[C@@H]1CN2CC[C@H]1C[C@H]2[C@H](Nc1c(Nc2ccc(C/C=N\OC(C)(C)C)cc2)c1=O)c1ccnc2ccc(OC)cc12,4,6.887929652,-0.26965,-0.00339,-7.33755401,-0.092246646,11.88652484 00076124_DHBD, C=C[C@@H]1CN2CC[C@H]1C[C@H]2[C@H](Nc1c(Nc2ccc(N3CCOCC3)cc2)c1=O)c1ccnc2ccc(OC)cc12,4,26.97825789,-0.24707,0.00196,-6.723120598,0.053334344,12.58814517 00076245_DHBD, C=C[C@@H]1CN2CC[C@H]1C[C@H]2[C@H](Nc1c(Nc2ccc3ccc4cccc5ccc2c3c45)c(=O)c(=O)c1=O)c1ccnc2ccc(OC)cc12,5,38.28819169,-0.26245,-0.04048,-7.14163193,-1.101517472,7.022394354 00076365_DHBD, C=C[C@@H]1CN2CC[C@H]1C[C@H]2[C@H](Nc1c(Nc2cccc3cccnc23)c(=O)c(=O)c1=O)c1ccnc2ccc(OC)cc12,5,70.14004666,-0.27647,-0.033,-7.523135758,-0.8979762,8.003351378 00076581_DHBD, C=C[C@@H]1CN2CC[C@H]1C[C@H]2[C@H](Nc1c(Nc2nc(OC)nc(C(C)C)n2)c(=O)c(=O)c1=O)c1ccnc2ccc(OC)cc12,5,56.16087512,-0.29561,-0.04494,-8.043961954,-1.222880316,6.43749217 00076592_DHBD, C=C[C@@H]1CN2CC[C@H]1C[C@H]2[C@H](Nc1c(Nc2nc3c(C)cccc3s2)c1=O)c1ccnc2ccc(OC)cc12,4,18.27866531,-0.2813,-0.00703,-7.65456682,-0.191296142,11.40916073 00076611_DHBD, C=C[C@@H]1CN2CC[C@H]1C[C@H]2[C@H](Nc1c(Nc2nc[nH]n2)c(=S)c1=S)c1ccnc2ccc(OC)cc12,3,29.96267624,-0.26985,-0.01138,-7.34299629,-0.309665732,10.83868438 00076668_DHBD, C=C[C@@H]1CN2CC[C@H]1C[C@H]2[C@H](Nc1c(Nc2nnc(-c3ccccc3F)s2)c1=O)c1ccnc2ccc(OC)cc12,4,43.95653346,-0.28627,-0.00764,-7.789807478,-0.207895096,11.3291629 00076988_DHBD, C=C[C@H]1CN2CCC1CC2[C@H](NC(=O)NS(=O)(=O)c1ccccc1C(=O)OCC)c1ccnc2ccc(OC)cc12,0,38.59906332,-0.29938,-0.00784,-8.146548932,-0.213337376,11.3029341 00077859_DHBD, C=C[C@H]1CN2CCC1CC2[C@H](NC(=S)Nc1cc(C)cc(C)n1)c1ccnc2ccc(OC)cc12,1,44.48919665,-0.28542,-0.00045,-7.766677788,-0.01224513,12.27208816 00078192_DHBD, C=C[C@H]1CN2CCC1CC2[C@H](NS(=O)(=O)NC(=O)c1snnc1C)c1ccnc2ccc(OC)cc12,6,22.20113912,-0.29591,-0.03385,-8.052125374,-0.92110589,7.891878989 00078604_DHBD, C=C[C@H]1CN2CCC1CC2[C@H](NS(=O)(=O)Nc1ccc(F)c(Cl)c1)c1ccnc2ccc(OC)cc12,6,75.08099274,-0.29261,-0.00568,-7.962327754,-0.154560752,11.58620511 00079117_DHBD, C=C[C@H]1CN2CCC1CC2[C@H](Nc1c(NC(=O)c2ccc([N+](=O)[O-])cc2)c(=S)c1=S)c1ccnc2ccc(OC)cc12,3,32.22780148,-0.29381,-0.06224,-7.994981434,-1.693637536,4.168701191 00079497_DHBD, C=C[C@H]1CN2CCC1CC2[C@H](Nc1c(NCCCN2CCOCC2)c(=S)c1=S)c1ccnc2ccc(OC)cc12,3,7.809332571,-0.27189,-0.00797,-7.398507546,-0.216874858,11.28588538 00079553_DHBD, C=C[C@H]1CN2CCC1CC2[C@H](Nc1c(NCCN2CCN/C2=N\C(=O)c2ccc(Cl)cc2)c(=S)c1=S)c1ccnc2ccc(OC)cc12,3,4.543582914,-0.27677,-0.01239,-7.531299178,-0.337149246,10.70622896 00079619_DHBD, C=C[C@H]1CN2CCC1CC2[C@H](Nc1c(NCCc2ccc(O)c(O)c2)c(=O)c(=O)c1=O)c1ccnc2ccc(OC)cc12,5,45.40412043,-0.27948,-0.02179,-7.605042072,-0.592936406,9.473475476 00080222_DHBD, C=C[C@H]1CN2CCC1CC2[C@H](Nc1c(N[C@H](C)C(c2ccccc2)(c2ccccc2)c2ccccc2)c1=O)c1ccnc2ccc(OC)cc12,4,25.77409391,-0.26615,-0.00487,-7.24231411,-0.132519518,11.69243174 00080303_DHBD, C=C[C@H]1CN2CCC1CC2[C@H](Nc1c(N[C@H](CP(c2ccccc2)c2ccccc2)C(C)C)c(=O)c(=O)c1=O)c1ccnc2ccc(OC)cc12,5,39.89249462,-0.29055,-0.02927,-7.90627227,-0.796477678,8.492518451 00080806_DHBD, C=C[C@H]1CN2CCC1CC2[C@H](Nc1c(Nc2ccc(C(C)(C)C)cc2C#Cc2ccccn2)c1=O)c1ccnc2ccc(OC)cc12,4,13.03629353,-0.27146,-0.00466,-7.386806644,-0.126805124,11.71997198 00080953_DHBD, C=C[C@H]1CN2CCC1CC2[C@H](Nc1c(Nc2ccc(Oc3ccc(C(F)(F)F)cc3Cl)cc2F)c(=S)c1=S)c1ccnc2ccc(OC)cc12,3,29.9997847,-0.27571,-0.01959,-7.502455094,-0.533071326,9.761992248 00081251_DHBD, C=C[C@H]1CN2CCC1CC2[C@H](Nc1c(Nc2ccccc2Nc2cccc3cccnc23)c(=O)c(=O)c1=O)c1ccnc2ccc(OC)cc12,5,60.78342858,-0.26289,-0.02562,-7.153604946,-0.697156068,8.971194004 00081649_DHBD, C=C[C@H]1CN2CCN1C[C@H]2[C@H](NC(=O)NCC(OCC)OCC)c1ccnc2ccc(OC)cc12,0,10.19470046,-0.27303,-0.00352,-7.429528542,-0.095784128,11.86947612 00081697_DHBD, C=C[C@H]1CN2CCN1C[C@H]2[C@H](NC(=O)NCCSCc1ccccn1)c1ccnc2ccc(OC)cc12,0,16.26355548,-0.2688,-0.00329,-7.31442432,-0.089525506,11.89963924 00081779_DHBD, C=C[C@H]1CN2CCN1C[C@H]2[C@H](NC(=O)N[C@@H](C)c1cccc(Cl)c1)c1ccnc2ccc(OC)cc12,0,24.20191974,-0.26685,0.00356,-7.26136209,0.096872584,12.79797555 00081854_DHBD, C=C[C@H]1CN2CCN1C[C@H]2[C@H](NC(=O)N[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)c1ccnc2ccc(OC)cc12,0,22.61295577,-0.27877,0.01485,-7.585721978,0.40408929,14.27859117 00081878_DHBD, C=C[C@H]1CN2CCN1C[C@H]2[C@H](NC(=O)N[C@H](Cc1ccccc1)C(=O)OC)c1ccnc2ccc(OC)cc12,0,27.31821069,-0.28077,-0.0028,-7.640144778,-0.07619192,11.96389979 00081977_DHBD, C=C[C@H]1CN2CCN1C[C@H]2[C@H](NC(=O)Nc1cc2cccnc2c2ncccc12)c1ccnc2ccc(OC)cc12,0,12.04253591,-0.27206,-0.00717,-7.403133484,-0.195105738,11.39080057 00081990_DHBD, C=C[C@H]1CN2CCN1C[C@H]2[C@H](NC(=O)Nc1ccc(Br)cn1)c1ccnc2ccc(OC)cc12,0,40.82350165,-0.26649,-0.00718,-7.251565986,-0.195377852,11.38948913 00082084_DHBD, C=C[C@H]1CN2CCN1C[C@H]2[C@H](NC(=O)Nc1cccc2cnccc12)c1ccnc2ccc(OC)cc12,0,12.17960149,-0.28381,-0.00167,-7.722867434,-0.045443038,12.1120925 00082412_DHBD, C=C[C@H]1CN2CCN1C[C@H]2[C@H](NC(=S)NCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)c1ccnc2ccc(OC)cc12,1,4.87198626,-0.27103,-0.00025,-7.375105742,-0.00680285,12.29831696 00082797_DHBD, C=C[C@H]1CN2CCN1C[C@H]2[C@H](NC(=S)Nc1ccccn1)c1ccnc2ccc(OC)cc12,1,46.54979542,-0.27124,0.00069,-7.380820136,0.018775866,12.42159231 00082851_DHBD, C=C[C@H]1CN2CCN1C[C@H]2[C@H](NC(=S)Nc1sc2c(c1C(=O)OCC)CCC2)c1ccnc2ccc(OC)cc12,1,41.22330099,-0.27928,-0.00595,-7.599599792,-0.16190783,11.55079623 00082884_DHBD, C=C[C@H]1CN2CCN1C[C@H]2[C@H](NS(=O)(=O)NC(=O)COc1ccc(Cl)cc1)c1ccnc2ccc(OC)cc12,6,45.1819618,-0.2838,0.00472,-7.72259532,0.128437808,12.95010258 00083155_DHBD, C=C[C@H]1CN2CCN1C[C@H]2[C@H](NS(=O)(=O)N[C@@H](CP(c1ccccc1)c1ccccc1)[C@@H](C)O[Si](C)(C)C)c1ccnc2ccc(OC)cc12,6,80.86515935,-0.28259,0.00347,-7.689669526,0.094423558,12.78617259 00083196_DHBD, C=C[C@H]1CN2CCN1C[C@H]2[C@H](NS(=O)(=O)N[C@@H]1[C@@H](CC2CCCCC2)[C@H]2CC[C@]1(C)C2(C)C)c1ccnc2ccc(OC)cc12,6,39.29027282,-0.28277,-0.0105,-7.694567578,-0.2857197,10.95409109 00083287_DHBD, C=C[C@H]1CN2CCN1C[C@H]2[C@H](NS(=O)(=O)Nc1c(Cl)c(Cl)cc(Cl)c1Cl)c1ccnc2ccc(OC)cc12,6,27.71673384,-0.27747,-0.00699,-7.550347158,-0.190207686,11.41440649 00083472_DHBD, C=C[C@H]1CN2CCN1C[C@H]2[C@H](NS(=O)(=O)Nc1ccccc1C(=O)NCCN1C(=O)c2cccc3cccc(c23)C1=O)c1ccnc2ccc(OC)cc12,6,55.84774247,-0.27349,-0.0568,-7.442045786,-1.54560752,4.882124482 00083603_DHBD, C=C[C@H]1CN2CCN1C[C@H]2[C@H](Nc1c(NC(=O)C2=CCCC2)c1=O)c1ccnc2ccc(OC)cc12,4,17.18467719,-0.28722,-0.00803,-7.815658308,-0.218507542,11.27801674 00083641_DHBD, C=C[C@H]1CN2CCN1C[C@H]2[C@H](Nc1c(NC(=O)CCCCCCC)c(=O)c1=O)c1ccnc2ccc(OC)cc12,2,43.10602334,-0.28844,-0.01602,-7.848856216,-0.435926628,10.23017628 00083957_DHBD, C=C[C@H]1CN2CCN1C[C@H]2[C@H](Nc1c(NC(=O)c2cccnc2Cl)c(=O)c1=O)c1ccnc2ccc(OC)cc12,2,23.24605546,-0.28264,-0.03025,-7.691030096,-0.82314485,8.363997343 00084308_DHBD, C=C[C@H]1CN2CCN1C[C@H]2[C@H](Nc1c(NCCCn2ccnc2)c(=O)c(=O)c1=O)c1ccnc2ccc(OC)cc12,5,36.08831252,-0.29132,-0.03871,-7.927225048,-1.053353294,7.254519211 00084357_DHBD, C=C[C@H]1CN2CCN1C[C@H]2[C@H](Nc1c(NCCOP2N(c3ccccc3)CCN2c2ccccc2)c(=O)c1=O)c1ccnc2ccc(OC)cc12,2,2.887759915,-0.27208,-0.00353,-7.403677712,-0.096056242,11.86816468 00084677_DHBD, C=C[C@H]1CN2CCN1C[C@H]2[C@H](Nc1c(N[C@@H](C(C)C)P(=O)(Oc2ccccc2)Oc2ccccc2)c(=O)c1=O)c1ccnc2ccc(OC)cc12,2,17.77503316,-0.28014,-0.01186,-7.623001596,-0.322727204,10.77573527 00085650_DHBD, C=C[C@H]1CN2CCN1C[C@H]2[C@H](Nc1c(Nc2ccc(F)c(Cl)c2)c(=S)c1=S)c1ccnc2ccc(OC)cc12,3,21.68774895,-0.26993,-0.0209,-7.345173202,-0.56871826,9.590193624 00085673_DHBD, C=C[C@H]1CN2CCN1C[C@H]2[C@H](Nc1c(Nc2ccc(N3CCOCC3)c(F)c2)c(=O)c1=O)c1ccnc2ccc(OC)cc12,2,3.167949938,-0.26826,-0.00763,-7.299730164,-0.207622982,11.33047434 00085776_DHBD, C=C[C@H]1CN2CCN1C[C@H]2[C@H](Nc1c(Nc2ccc3c(CCCC)cc(=O)[nH]c3n2)c(=O)c(=O)c1=O)c1ccnc2ccc(OC)cc12,5,74.12373716,-0.29201,-0.04888,-7.946000914,-1.330093232,5.920784861 00086145_DHBD, C=C[C@H]1CN2CCN1C[C@H]2[C@H](Nc1c(Nc2nc3c(C)cccc3s2)c(=O)c1=O)c1ccnc2ccc(OC)cc12,2,8.621021626,-0.28389,-0.0118,-7.725044346,-0.32109452,10.78360391 00086185_DHBD, C=C[C@H]1CN2CCN1C[C@H]2[C@H](Nc1c(Nc2nccc(NC(C)=O)n2)c(=O)c1=O)c1ccnc2ccc(OC)cc12,2,45.33620963,-0.27646,-0.01431,-7.522863644,-0.389395134,10.4544325 00086241_DHBD, C=C[C@H]1CN2CCN1C[C@H]2[C@H](Nc1c(Nc2nonc2-c2ccc(Cl)cc2)c(=O)c1=O)c1ccnc2ccc(OC)cc12,2,24.07211708,-0.28588,-0.01719,-7.779195032,-0.467763966,10.07673782 00086540_DHBD, C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](NC(=O)NS(=O)(=O)c1ccc(Cl)cc1)c1ccnc2ccc(OC)cc12,0,24.34086279,-0.29327,-0.00365,-7.980287278,-0.09932161,11.8524274 00086584_DHBD, C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](NC(=O)N[C@@H](c1ccccc1)[C@@H](N)c1ccccc1)c1ccnc2ccc(OC)cc12,0,46.60386515,-0.28543,0.00629,-7.766949902,0.171159706,13.15599864 00086650_DHBD, C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](NC(=O)N[C@H](CN1CCCCC1)C(C)(C)C)c1ccnc2ccc(OC)cc12,0,0.420032246,-0.27439,0.00266,-7.466536046,0.072382324,12.67994596 00086737_DHBD, C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](NC(=O)Nc1cc(Cl)c(OC(F)(F)C(F)F)c(Cl)c1)c1ccnc2ccc(OC)cc12,0,35.33808544,-0.29121,0.00032,-7.924231794,0.008707648,12.37306903 00086806_DHBD, C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](NC(=O)Nc1ccc(OC(F)(F)F)cc1)c1ccnc2ccc(OC)cc12,0,36.48935896,-0.29031,0.00111,-7.899741534,0.030204654,12.47667278 00087309_DHBD, C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](NC(=S)N[C@H](C)C(=O)O)c1ccnc2ccc(OC)cc12,1,15.06158829,-0.29445,-0.00448,-8.01239673,-0.121907072,11.74357789 00087402_DHBD, C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](NC(=S)Nc1cc(C(C)(C)C)nn1C)c1ccnc2ccc(OC)cc12,1,15.65936996,-0.285,-0.00683,-7.755249,-0.185853862,11.43538952 00087669_DHBD, C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](NS(=O)(=O)NC(=O)OCC(C)C)c1ccnc2ccc(OC)cc12,6,122.1666082,-0.29715,-0.00969,-8.08586751,-0.263678466,11.06031772 00087713_DHBD, C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](NS(=O)(=O)NC(=O)c1ccc(OCC)c(Cl)c1)c1ccnc2ccc(OC)cc12,6,33.11356837,-0.28424,0.00214,-7.734568336,0.058232396,12.61175109 00087877_DHBD, C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](NS(=O)(=O)NCc1ccc(OC)cc1)c1ccnc2ccc(OC)cc12,6,82.99344855,-0.28625,0.00046,-7.78926325,0.012517244,12.39142919 00088192_DHBD, C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](NS(=O)(=O)Nc1ccc2ccccc2c1-c1c(N(CC)CC)ccc2ccccc12)c1ccnc2ccc(OC)cc12,6,27.88234442,-0.28516,0.00222,-7.759602824,0.060409308,12.62224261 00088292_DHBD, C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](NS(=O)(=O)Nc1nnc(-c2ccc(Cl)cc2Cl)s1)c1ccnc2ccc(OC)cc12,6,7.454321054,-0.29224,-0.01336,-7.952259536,-0.363544304,10.57901929 00088555_DHBD, C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](Nc1c(NC(=O)[C@H]2CCC(=O)N2)c(=S)c1=S)c1ccnc2ccc(OC)cc12,3,17.95863923,-0.29088,-0.03939,-7.915252032,-1.071857046,7.1653413 00088668_DHBD, C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](Nc1c(NC(=O)c2ccc3ccccc3c2)c1=O)c1ccnc2ccc(OC)cc12,4,4.327017275,-0.28883,-0.01261,-7.859468662,-0.343135754,10.67737728 00088868_DHBD, C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](Nc1c(NC2=C(C(=O)OCC)[C@@H](c3ccccc3OC(C)=O)CC(=O)N2)c1=O)c1ccnc2ccc(OC)cc12,4,1.646868372,-0.2784,-0.01231,-7.57565376,-0.334972334,10.71672047 00089873_DHBD, C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](Nc1c(N[C@H](Cc2ccccc2)NC(C)=O)c(=O)c(=O)c1=O)c1ccnc2ccc(OC)cc12,5,42.66753896,-0.29509,-0.03921,-8.029812026,-1.066958994,7.188947217 00089901_DHBD, C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](Nc1c(N[C@H](c2ccnc3ccc(OC)cc23)[C@H]2C[C@@H]3CCN2C[C@@H]3CC)c(=O)c(=O)c1=O)c1ccnc2ccc(OC)cc12,5,32.37337221,-0.28596,-0.03207,-7.781371944,-0.872669598,8.125315287 00090283_DHBD, C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](Nc1c(Nc2ccc(/C=C3\CO[C@H](OCC)C3)cc2)c(=S)c1=S)c1ccnc2ccc(OC)cc12,3,40.31303905,-0.25864,-0.016,-7.037956496,-0.4353824,10.23279916 00090345_DHBD, C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](Nc1c(Nc2ccc(C(C)=O)cc2)c(=O)c(=O)c1=O)c1ccnc2ccc(OC)cc12,5,84.7201856,-0.29066,-0.04693,-7.909265524,-1.277031002,6.176515636 00090789_DHBD, C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](Nc1c(Nc2ccccc2SC(C)(C)C)c(=O)c(=O)c1=O)c1ccnc2ccc(OC)cc12,5,66.98968659,-0.27741,-0.03507,-7.548714474,-0.954303798,7.731883325 00090809_DHBD, C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](Nc1c(Nc2nc(-c3ccc(Br)cc3)cs2)c(=O)c(=O)c1=O)c1ccnc2ccc(OC)cc12,5,64.9437315,-0.28305,-0.04012,-7.70218677,-1.091721368,7.069606189 00090827_DHBD, C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](Nc1c(Nc2nc(-c3ccccc3)n[nH]2)c(=S)c1=S)c1ccnc2ccc(OC)cc12,3,35.72140137,-0.27693,-0.01967,-7.535653002,-0.535248238,9.751500729 00091243_DHBD, C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](NC(=O)NCN(C)[N+](=O)[O-])c1ccnc2ccc(OC)cc12,0,10.8828117,-0.28678,0.00344,-7.803685292,0.093607216,12.78223827 00091848_DHBD, C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](NC(=S)NC1c2ccccc2C=Cc2ccccc21)c1ccnc2ccc(OC)cc12,1,24.71431713,-0.28391,-0.00142,-7.725588574,-0.038640188,12.1448785 00092296_DHBD, C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](NC(=S)Nc1cccc2cccnc12)c1ccnc2ccc(OC)cc12,1,14.72200107,-0.28051,-0.00505,-7.633069814,-0.13741757,11.66882582 00092510_DHBD, C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](NS(=O)(=O)NC(CO)CO)c1ccnc2ccc(OC)cc12,6,96.95449901,-0.29336,0.00164,-7.982736304,0.044626696,12.5461791 00092581_DHBD, C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](NS(=O)(=O)NCCN1CCN/C1=N\C(=O)c1ccc(Cl)cc1)c1ccnc2ccc(OC)cc12,6,85.27631922,-0.28216,0.0051,-7.677968624,0.13877814,12.99993729 00092610_DHBD, C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](NS(=O)(=O)NC[C@@H](C)O)c1ccnc2ccc(OC)cc12,6,4.380836543,-0.29972,-0.01125,-8.155800808,-0.30612825,10.8557331 00092770_DHBD, C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](NS(=O)(=O)N[C@H](C[C@@](O)(C[C@@H](O)c1ccccc1)c1ccccc1)c1ccccc1)c1ccnc2ccc(OC)cc12,6,71.39250693,-0.29915,-0.01203,-8.14029031,-0.327353142,10.75344079 00092797_DHBD, C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](NS(=O)(=O)N[C@H]1[C@H]2C=C[C@H](C2)[C@H]1C(=O)OCC)c1ccnc2ccc(OC)cc12,6,19.86893991,-0.28693,0.00409,-7.807767002,0.111294626,12.86748187 00092883_DHBD, C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](NS(=O)(=O)Nc1ccc(Br)cc1)c1ccnc2ccc(OC)cc12,6,32.6463772,-0.29194,-0.0029,-7.944096116,-0.07891306,11.95078539 00093091_DHBD, C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](Nc1c(NC(=O)/C(C#N)=C(\NCc2ccccc2)SC)c1=O)c1ccnc2ccc(OC)cc12,4,27.11159607,-0.28643,-0.01483,-7.794161302,-0.403545062,10.38623763 00093126_DHBD, C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](Nc1c(NC(=O)C23C[C@H]4C[C@@H](C2)C[C@@H](C3)C4)c(=S)c1=S)c1ccnc2ccc(OC)cc12,3,23.61411983,-0.2805,-0.02385,-7.6327977,-0.64899189,9.203318862 00093386_DHBD, C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](Nc1c(NC(=O)c2ccc(C)cc2)c(=S)c1=S)c1ccnc2ccc(OC)cc12,3,23.2377592,-0.27719,-0.02865,-7.542727966,-0.77960661,8.573827723 00093474_DHBD, C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](Nc1c(NC(=O)c2ccccc2Cl)c(=S)c1=S)c1ccnc2ccc(OC)cc12,3,31.44135507,-0.28517,-0.03396,-7.759874938,-0.924099144,7.877453151 00093538_DHBD, C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](Nc1c(NC(C)(C)C(=O)O)c(=S)c1=S)c1ccnc2ccc(OC)cc12,3,1.94078978,-0.27203,-0.01434,-7.402317142,-0.390211476,10.45049818 00093728_DHBD, C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](Nc1c(NCCC(=O)O)c(=O)c(=O)c1=O)c1ccnc2ccc(OC)cc12,5,38.56663191,-0.29393,-0.03139,-7.998246802,-0.854165846,8.214493198 00093988_DHBD, C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](Nc1c(NC[C@@H]2CCCN2)c(=O)c(=O)c1=O)c1ccnc2ccc(OC)cc12,5,35.62616267,-0.28506,-0.0297,-7.756881684,-0.80817858,8.436126536 00094218_DHBD, C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](Nc1c(N[C@@H](C)C2CCCCC2)c(=S)c1=S)c1ccnc2ccc(OC)cc12,3,3.975530843,-0.27274,-0.0092,-7.421637236,-0.25034488,11.12457828 00094447_DHBD, C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](Nc1c(N[C@@H]2c3ccccc3C[C@@H]2O)c1=O)c1ccnc2ccc(OC)cc12,4,9.806881545,-0.27306,0.00236,-7.430344884,0.064218904,12.64060277 00094522_DHBD, C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](Nc1c(N[C@H](C)C(C)(C)C)c(=S)c1=S)c1ccnc2ccc(OC)cc12,3,9.083223269,-0.26449,-0.01387,-7.197143186,-0.377422118,10.51213585 00094734_DHBD, C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](Nc1c(N[C@](CC)(CC2CCCCC2)C(=O)OC)c(=S)c1=S)c1ccnc2ccc(OC)cc12,3,15.32469477,-0.26582,-0.00973,-7.233334348,-0.264766922,11.05507196 00095129_DHBD, C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](Nc1c(Nc2ccc(C)cc2C(=O)O)c(=O)c1=O)c1ccnc2ccc(OC)cc12,2,21.60283548,-0.293,-0.00422,-7.9729402,-0.114832108,11.77767533 00095433_DHBD, C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](Nc1c(Nc2cccc3cc(C(=O)Nc4ccccc4)[nH]c23)c(=O)c1=O)c1ccnc2ccc(OC)cc12,2,8.489693693,-0.27522,-0.01025,-7.489121508,-0.27891685,10.98687709 00095513_DHBD, C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](Nc1c(Nc2ccccc2C#Cc2cc([N+](=O)[O-])ccc2O)c(=O)c1=O)c1ccnc2ccc(OC)cc12,2,55.33211168,-0.28417,-0.02291,-7.732663538,-0.623413174,9.32659421 00095986_DHBD, C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](OCc1ccccc1)c1ccnc2ccc(NC(=O)NCCN3CCN/C3=N\C(=O)c3ccc(Cl)cc3)cc12,0,6.87146257,-0.28943,-0.0034,-7.875795502,-0.09251876,11.8852134 00096276_DHBD, C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](OCc1ccccc1)c1ccnc2ccc(NC(=O)Nc3cc[n+]([O-])cc3)cc12,0,22.11151505,-0.27752,-0.00599,-7.551707728,-0.162996286,11.54555047 00096283_DHBD, C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](OCc1ccccc1)c1ccnc2ccc(NC(=O)Nc3ccc(/C=[N+](\[O-])C(C)(C)C)cc3)cc12,0,13.54916395,-0.26904,-0.00174,-7.320955056,-0.047347836,12.10291242 00096447_DHBD, C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](OCc1ccccc1)c1ccnc2ccc(NC(=O)Nc3nccc(NC(C)=O)n3)cc12,0,38.89607557,-0.28757,0.00127,-7.825182298,0.034558478,12.49765582 00096545_DHBD, C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](OCc1ccccc1)c1ccnc2ccc(NC(=S)NC(=O)c3ccc(Br)cc3)cc12,1,37.25480263,-0.28651,-0.02419,-7.796338214,-0.658243766,9.158729906 00096718_DHBD, C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](OCc1ccccc1)c1ccnc2ccc(NC(=S)NCc3ccc(F)cc3)cc12,1,24.71284332,-0.28885,-0.01083,-7.86001289,-0.294699462,10.91081358 00096953_DHBD, C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](OCc1ccccc1)c1ccnc2ccc(NC(=S)Nc3cc4ccc(N(CC)CC)cc4oc3=O)cc12,1,53.93903394,-0.26214,-0.01237,-7.133196396,-0.336605018,10.70885184 00097084_DHBD, C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](OCc1ccccc1)c1ccnc2ccc(NC(=S)Nc3ccccc3C(=O)NCCN3C(=O)c4cccc5cccc(c45)C3=O)cc12,1,55.53496187,-0.28345,-0.03717,-7.71307133,-1.011447738,7.456480951 00097602_DHBD, C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](OCc1ccccc1)c1ccnc2ccc(NS(=O)(=O)Nc3cc(C(C)(C)C)nn3-c3ccccn3)cc12,6,5.643477132,-0.29872,-0.00791,-8.128589408,-0.215242174,11.29375402 00098340_DHBD, C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](OCc1ccccc1)c1ccnc2ccc(Nc3c(NC(N)=NC(=O)OC(C)(C)C)c(=O)c(=O)c3=O)cc12,5,53.30480418,-0.2858,-0.04591,-7.77701812,-1.249275374,6.310282503 00098424_DHBD, C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](OCc1ccccc1)c1ccnc2ccc(Nc3c(NC=C(c4ccc(F)cc4)c4ccc(F)cc4)c(=O)c(=O)c3=O)cc12,5,51.20369841,-0.27062,-0.04509,-7.363949068,-1.226962026,6.417820572 00098951_DHBD, C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](OCc1ccccc1)c1ccnc2ccc(Nc3c(NS(C)(=O)=O)c3=O)cc12,4,25.88293378,-0.29297,-0.01175,-7.972123858,-0.31973395,10.79016111 00099132_DHBD, C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](OCc1ccccc1)c1ccnc2ccc(Nc3c(N[C@@H]4CCCC[C@H]4N(C)Cc4ccccc4)c(=O)c(=O)c3=O)cc12,5,52.6539013,-0.28102,-0.03936,-7.646947628,-1.071040704,7.169275619 00100334_DHBD, C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](OCc1ccccc1)c1ccnc2ccc(Nc3c(Nc4cccs4)c(=S)c3=S)cc12,3,26.20436675,-0.27124,-0.02307,-7.380820136,-0.627766998,9.305611172 00100351_DHBD, C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](OCc1ccccc1)c1ccnc2ccc(Nc3c(Nc4nc(-c5ccccc5)cs4)c3=O)cc12,4,39.68937131,-0.28585,-0.01047,-7.77837869,-0.284903358,10.95802541 00100435_DHBD, C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](OCc1ccccc1)c1ccnc2ccc(Nc3c(Nc4nc5ccccc5[nH]4)c3=O)cc12,4,28.68393773,-0.27581,-0.0044,-7.505176234,-0.11973016,11.75406941 00100682_DHBD, CC(=O)CC(C)(C)NC(=O)NCCCC(=O)c1cccc(C)c1,0,36.52118896,-0.32412,-0.00187,-8.819758968,-0.050885318,12.0858637 00100776_DHBD, CC(=O)CC(C)(C)NC(=O)N[C@@H](CO)Cc1ccccc1,0,40.51707884,-0.3208,0.03904,-8.72941712,1.062333056,17.45096422 00101115_DHBD, CC(=O)CC(C)(C)NC(=S)NC(=O)OCc1ccccc1,1,46.96683887,-0.29672,0.02098,-8.074166608,0.570895172,15.08250381 00101238_DHBD, CC(=O)CC(C)(C)NC(=S)NCCSCc1c[nH]cn1,1,23.66299917,-0.29602,0.03961,-8.055118628,1.077843554,17.52571629 00101488_DHBD, CC(=O)CC(C)(C)NC(=S)Nc1ccc(F)c(Cl)c1,1,18.75229707,-0.28935,0.01997,-7.87361859,0.543411658,14.95004838 00102651_DHBD, CC(=O)CC(C)(C)Nc1c(NCC(N)=O)c(=O)c1=O,2,16.7994339,-0.2944,0.01806,-8.01103616,0.491437884,14.69956337 00102779_DHBD, CC(=O)CC(C)(C)Nc1c(NCCSCc2ccc(CN(C)C)o2)c(=O)c1=O,2,19.17939648,-0.28002,0.0309,-7.619736228,0.84083226,16.38345216 00103088_DHBD, CC(=O)CC(C)(C)Nc1c(N[C@@H](NC(=O)C(F)(F)F)c2ccccn2)c(=S)c1=S,3,2.619706399,-0.27519,-0.01431,-7.488305166,-0.389395134,10.4544325 00103186_DHBD, CC(=O)CC(C)(C)Nc1c(N[C@@H]2CCc3ccccc32)c(=O)c(=O)c1=O,5,49.17464301,-0.29148,-0.03005,-7.931578872,-0.81770257,8.390226141 00103239_DHBD, CC(=O)CC(C)(C)Nc1c(N[C@H](C(=O)N2CCC[C@@H]2c2ccccc2)C(C)(C)C)c(=O)c1=O,2,22.19806685,-0.2848,0.02732,-7.74980672,0.743415448,15.91395669 00103255_DHBD, CC(=O)CC(C)(C)Nc1c(N[C@H](C(=O)O)C(C)C)c(=O)c1=O,2,5.698027445,-0.2792,0.01935,-7.59742288,0.52654059,14.86873911 00103322_DHBD, CC(=O)CC(C)(C)Nc1c(N[C@H](C[C@@](O)(C[C@@H](O)c2ccccc2)c2ccccc2)c2ccccc2)c(=O)c(=O)c1=O,5,37.44171474,-0.28574,-0.02334,-7.775385436,-0.635114076,9.270202295 00103378_DHBD, CC(=O)CC(C)(C)Nc1c(N[C@H]2[C@@H](COC(=O)n3ccnc3)C[C@H]3C[C@@H]2C3(C)C)c(=O)c(=O)c1=O,5,46.01964469,-0.2863,-0.02677,-7.79062382,-0.728449178,8.820378419 00103415_DHBD, CC(=O)CC(C)(C)Nc1c(Nc2c(-c3ccccc3)cccc2-c2ccccc2)c(=O)c1=O,2,50.45968204,-0.27876,0.01361,-7.585449864,0.370347154,14.11597262 00103423_DHBD, CC(=O)CC(C)(C)Nc1c(Nc2c(C(C)C)cccc2C(C)C)c(=O)c1=O,2,31.18208927,-0.28482,0.02194,-7.750350948,0.597018116,15.20840204 00103434_DHBD, CC(=O)CC(C)(C)Nc1c(Nc2c(C)cccc2C)c(=O)c(=O)c1=O,5,54.133723,-0.28744,-0.0363,-7.821644816,-0.98777382,7.57057622 00103628_DHBD, CC(=O)CC(C)(C)Nc1c(Nc2cc(Nc3ccc4ncn(C)c(=O)c4c3)c(C)cc2F)c(=S)c1=S,3,57.62362355,-0.27535,-0.01904,-7.49265899,-0.518105056,9.83412144 00104188_DHBD, CC(=O)CC(C)(C)Nc1c(Nc2nc3ccccc3[nH]2)c(=S)c1=S,3,11.98744558,-0.27217,-0.02696,-7.406126738,-0.733619344,8.795461061 00104837_DHBD, CC(=O)NC(=S)NC(=O)CCCCl,1,51.97283563,-0.29652,-0.00377,-8.068724328,-0.102586978,11.83669013 00105519_DHBD, CC(=O)NS(=O)(=O)NCN(C)[N+](=O)[O-],6,30.49511986,-0.36962,0.0069,-10.05787767,0.18775866,13.23599647 00105602_DHBD, CC(=O)NS(=O)(=O)N[C@@H]1CCCC[C@H]1NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,6,86.22148827,-0.36424,-0.0179,-9.911480336,-0.48708406,9.983625586 00105927_DHBD, CC(=O)N[C@@H](Cc1ccccc1)NC(=O)NC(=O)c1c(Cl)cc(Cl)cc1Cl,0,34.7362115,-0.33331,0.0142,-9.069831734,0.38640188,14.19334758 00105990_DHBD, CC(=O)N[C@@H](Cc1ccccc1)NC(=O)NC1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1,0,6.169997463,-0.30191,0.00352,-8.215393774,0.095784128,12.79272979 00106232_DHBD, CC(=O)N[C@@H](Cc1ccccc1)NC(=O)Nc1cc(CN2CCCC2)c(O)c(CN2CCCC2)c1,0,31.82406839,-0.26403,0.04248,-7.184625942,1.155940272,17.90209954 00106644_DHBD, CC(=O)N[C@@H](Cc1ccccc1)NC(=S)N[C@@H](c1ccccc1)[C@@H](NOS(C)(=O)=O)c1ccccc1,1,19.3707952,-0.29205,0.02123,-7.94708937,0.577698022,15.11528981 00106945_DHBD, CC(=O)N[C@@H](Cc1ccccc1)NS(=O)(=O)NC(=O)C12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3,6,42.38242453,-0.33119,0.04053,-9.012143566,1.102878042,17.64636876 00106991_DHBD, CC(=O)N[C@@H](Cc1ccccc1)NS(=O)(=O)NC(=O)c1ccc(C(C)(C)C)cc1,6,71.38170471,-0.31902,0.01656,-8.680980828,0.450620784,14.50284739 00107250_DHBD, CC(=O)N[C@@H](Cc1ccccc1)NS(=O)(=O)Nc1c(-c2ccccc2)nc(-c2ccccc2)nc1-c1ccccc1,6,8.335781524,-0.3025,-0.0034,-8.2314485,-0.09251876,11.8852134 00107675_DHBD, CC(=O)N[C@@H](Cc1ccccc1)Nc1c(NC(=O)c2cc3ccccc3oc2=O)c(=O)c(=O)c1=O,5,51.80318033,-0.31474,-0.05588,-8.564516036,-1.520573032,5.00277695 00107904_DHBD, CC(=O)N[C@@H](Cc1ccccc1)Nc1c(NC2CCCCC2)c(=O)c1=O,2,20.77619537,-0.27857,0.03388,-7.580279698,0.921922232,16.77426125 00107908_DHBD, CC(=O)N[C@@H](Cc1ccccc1)Nc1c(NC2CCN(Cc3ccccc3)CC2)c(=O)c1=O,2,12.40147146,-0.28505,0.02431,-7.75660957,0.661509134,15.51921329 00107909_DHBD, CC(=O)N[C@@H](Cc1ccccc1)Nc1c(NC2CCN(Cc3ccccc3)CC2)c(=S)c1=S,3,4.737288125,-0.27049,-0.0067,-7.360411586,-0.18231638,11.45243824 00108157_DHBD, CC(=O)N[C@@H](Cc1ccccc1)Nc1c(NC[C@@H]2CCC3=NN(c4ccccc4)[C]N32)c(=S)c1=S,3,17.69837727,-0.28654,-0.02377,-7.797154556,-0.646814978,9.213810381 00108347_DHBD, CC(=O)N[C@@H](Cc1ccccc1)Nc1c(N[C@@H](C)c2ccc(Br)cc2)c(=O)c(=O)c1=O,5,38.20966996,-0.29567,-0.02968,-8.045594638,-0.807634352,8.438749416 00108413_DHBD, CC(=O)N[C@@H](Cc1ccccc1)Nc1c(N[C@@H](c2ccccc2)[C@@H](N)c2ccccc2)c(=S)c1=S,3,8.610867415,-0.27757,-0.0126,-7.553068298,-0.34286364,10.67868872 00108678_DHBD, CC(=O)N[C@@H](Cc1ccccc1)Nc1c(N[C@H]2C[C@H](N3CCCCCC3)c3ccccc3N(C)C2=O)c1=O,4,3.134336978,-0.28516,0.02894,-7.759602824,0.787497916,16.12640995 00109245_DHBD, CC(=O)N[C@@H](Cc1ccccc1)Nc1c(Nc2cccc(N)n2)c(=S)c1=S,3,24.54314182,-0.26314,-0.01256,-7.160407796,-0.341775184,10.68393448 00109319_DHBD, CC(=O)N[C@@H](Cc1ccccc1)Nc1c(Nc2ccccc2/N=C/c2ccc([N+](=O)[O-])cc2)c(=O)c(=O)c1=O,5,16.0279247,-0.28836,-0.05023,-7.846679304,-1.366828622,5.743740478 00109513_DHBD, CC(=O)N[C@@H](Cc1ccccc1)Nc1c(Nc2ncccc2-c2ccccc2)c(=S)c1=S,3,20.6239981,-0.26605,-0.013,-7.23959297,-0.3537482,10.62623112 00109526_DHBD, CC(=O)N[C@@H](Cc1ccccc1)Nc1c(Nc2nccs2)c1=O,4,19.95106028,-0.28594,0.02552,-7.780827716,0.694434928,15.67789751 00109703_DHBD, CC(=O)N[C@@H]1CCCC[C@H]1NC(=O)NCCC(C)C,0,14.41342976,-0.3161,0.07894,-8.60152354,2.148067916,22.68360931 00109738_DHBD, CC(=O)N[C@@H]1CCCC[C@H]1NC(=O)NCCc1ccccc1Cl,0,37.17073024,-0.31671,0.04403,-8.618122494,1.198117942,18.10537272 00110167_DHBD, CC(=O)N[C@@H]1CCCC[C@H]1NC(=S)NC(=O)c1ccc2ccccc2c1,1,47.21772946,-0.29507,-0.01262,-8.029267798,-0.343407868,10.67606584 00110419_DHBD, CC(=O)N[C@@H]1CCCC[C@H]1NC(=S)Nc1c(C)n(C)n(-c2ccccc2)c1=O,1,34.36731003,-0.28376,0.03245,-7.721506864,0.88300993,16.58672534 00110886_DHBD, CC(=O)N[C@@H]1CCCC[C@H]1NS(=O)(=O)N[C@@H]1C[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O,6,43.69126464,-0.34265,0.07029,-9.32398621,1.912689306,21.54921382 00110944_DHBD, CC(=O)N[C@@H]1CCCC[C@H]1NS(=O)(=O)Nc1c(C)cccc1C,6,36.62716116,-0.31911,0.03951,-8.683429854,1.075122414,17.51260189 00111021_DHBD, CC(=O)N[C@@H]1CCCC[C@H]1NS(=O)(=O)Nc1ccc(C/C=N\OC(C)(C)C)cc1,6,32.50240179,-0.30616,0.04351,-8.331042224,1.183968014,18.03717784 00111140_DHBD, CC(=O)N[C@@H]1CCCC[C@H]1NS(=O)(=O)Nc1ncccn1,6,47.73541078,-0.33184,0.00176,-9.029830976,0.047892064,12.56191638 00111389_DHBD, CC(=O)N[C@@H]1CCCC[C@H]1Nc1c(NC(=O)c2ccc(C(F)(F)F)cc2)c1=O,4,6.080449314,-0.29747,-0.01113,-8.094575158,-0.302862882,10.87147038 00111413_DHBD, CC(=O)N[C@@H]1CCCC[C@H]1Nc1c(NC(=O)c2ccc(F)cc2)c1=O,4,3.480943621,-0.29361,0.00524,-7.989539154,0.142587736,13.01829745 00111642_DHBD, CC(=O)N[C@@H]1CCCC[C@H]1Nc1c(NCC(F)(F)F)c(=O)c(=O)c1=O,5,42.97125328,-0.29298,-0.02443,-7.972395972,-0.664774502,9.127255349 00112356_DHBD, CC(=O)N[C@@H]1CCCC[C@H]1Nc1c(N[C@H]2CN(Cc3ccccc3)C[C@@H]2c2ccccc2)c(=S)c1=S,3,8.260360332,-0.26606,-0.00162,-7.239865084,-0.044082468,12.1186497 00112675_DHBD, CC(=O)N[C@@H]1CCCC[C@H]1Nc1c(Nc2ccc(C#Cc3ccc(C)cc3)cc2)c(=O)c1=O,2,134.1757874,-0.27234,-0.00963,-7.410752676,-0.262045782,11.06818636 00112901_DHBD, CC(=O)N[C@@H]1CCCC[C@H]1Nc1c(Nc2cccc(C#Cc3ccccc3)n2)c1=O,4,16.46030376,-0.27679,-0.00634,-7.531843406,-0.172520276,11.49965008 00112968_DHBD, CC(=O)N[C@@H]1CCCC[C@H]1Nc1c(Nc2cccc3cnccc23)c(=S)c1=S,3,18.06756208,-0.27875,-0.03003,-7.58517775,-0.817158342,8.392849021 00112974_DHBD, CC(=O)N[C@@H]1CCCC[C@H]1Nc1c(Nc2ccccc2-c2ccc3ccccc3n2)c(=O)c(=O)c1=O,5,49.65945595,-0.28217,-0.03046,-7.678240738,-0.828859244,8.336457106 00113011_DHBD, CC(=O)N[C@@H]1CCCC[C@H]1Nc1c(Nc2ccccc2/N=C/c2ccccc2)c(=O)c1=O,2,19.75665864,-0.27045,-0.01532,-7.35932313,-0.416878648,10.32197707 00113149_DHBD, CC(=O)N[C@@H]1CCCC[C@H]1Nc1c(Nc2nc(O)cc(-c3ccccc3)n2)c1=O,4,7.171248194,-0.27818,-0.00529,-7.569667252,-0.143948306,11.63735127 00113366_DHBD, CC(=O)N[C@H](NC(=O)NC1([C@H]2CCCS2(=O)=O)CCCCC1)C(C)C,0,16.69608821,-0.32535,0.08941,-8.85322899,2.432971274,24.05668686 00113591_DHBD, CC(=O)N[C@H](NC(=O)Nc1cc(-c2ccccn2)cc(-c2ccccn2)c1)C(C)C,0,18.24251016,-0.29427,0.00472,-8.007498678,0.128437808,12.95010258 00113775_DHBD, CC(=O)N[C@H](NC(=O)Nc1nnc(-c2ccccc2F)s1)C(C)C,0,23.3582889,-0.30089,0.00806,-8.187638146,0.219323884,13.3881235 00113854_DHBD, CC(=O)N[C@H](NC(=S)NC(=O)c1cccc(Cl)c1)C(C)C,1,43.39735059,-0.30099,-0.00852,-8.190359286,-0.231841128,11.21375619 00114358_DHBD, CC(=O)N[C@H](NS(=O)(=O)NC(=O)[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2)C(C)C,6,35.57360744,-0.35081,0.05235,-9.546031234,1.42451679,19.19649069 00114545_DHBD, CC(=O)N[C@H](NS(=O)(=O)N[C@@H](NC(=O)C(F)(F)F)c1ccccn1)C(C)C,6,9.019343689,-0.3479,0.01272,-9.46684606,0.346129008,13.99925448 00114555_DHBD, CC(=O)N[C@H](NS(=O)(=O)N[C@@H]1CCCC[C@H]1/N=C/c1cc(C(C)(C)C)cc(C(C)(C)C)c1O)C(C)C,6,92.36278038,-0.29313,0.00078,-7.976477682,0.021224892,12.43339527 00114630_DHBD, CC(=O)N[C@H](NS(=O)(=O)Nc1c(C)cccc1C(C)C)C(C)C,6,60.10757327,-0.32228,0.04104,-8.769689992,1.116755856,17.7132522 00115154_DHBD, CC(=O)N[C@H](Nc1c(NC(=O)c2ccccc2F)c(=S)c1=S)C(C)C,3,45.79019248,-0.30044,-0.04478,-8.175393016,-1.218526492,6.458475208 00115357_DHBD, CC(=O)N[C@H](Nc1c(NCCC(N)=O)c(=O)c1=O)C(C)C,2,8.642639929,-0.29863,0.01373,-8.126140382,0.373612522,14.1317099 00115666_DHBD, CC(=O)N[C@H](Nc1c(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2NC2CCCCC2)c(=S)c1=S)C(C)C,3,6.118955485,-0.29341,-0.03043,-7.984096874,-0.828042902,8.340391426 00115781_DHBD, CC(=O)N[C@H](Nc1c(N[C@@H](c2ccc(Cl)cc2)[C@@H](NC(=O)c2ccccc2)c2ccc(Cl)cc2)c(=O)c1=O)C(C)C,2,7.209393959,-0.28661,0.01219,-7.799059354,0.331706966,13.92974816 00116449_DHBD, CC(=O)N[C@H](Nc1c(Nc2ccc(F)c(F)c2F)c(=O)c1=O)C(C)C,2,38.52602057,-0.29475,0.0074,-8.02056015,0.20136436,13.30156846 00116750_DHBD, CC(=O)N[C@H](Nc1c(Nc2ccccc2NC(=O)c2ccccc2)c(=S)c1=S)C(C)C,3,21.54301604,-0.28297,-0.02014,-7.700009858,-0.548037596,9.689863055 00116901_DHBD, CC(=O)N[C@H](Nc1c(Nc2nnc(-c3ccc(C(F)(F)F)cc3)s2)c(=O)c1=O)C(C)C,2,17.10172412,-0.294,-0.02555,-8.0001516,-0.69525127,8.980374083 00116958_DHBD, CC(=O)Nc1c(N/C(N)=N/S(=O)(=O)c2ccc(C)cc2)c(=S)c1=S,3,50.16842004,-0.30291,-0.03891,-8.242605174,-1.058795574,7.228290414 00117182_DHBD, CC(=O)Nc1c(NC(=O)c2ccc(C(F)(F)F)cc2)c(=S)c1=S,3,51.32978127,-0.29339,-0.04359,-7.983552646,-1.186144926,6.614536553 00117600_DHBD, CC(=O)Nc1c(NCCc2ccccc2)c(=O)c(=O)c1=O,5,51.09670351,-0.31246,-0.04915,-8.502474044,-1.33744031,5.885375984 00117771_DHBD, CC(=O)Nc1c(NS(=O)(=O)c2cc(C#N)ccc2Oc2ccc(C)cc2)c1=O,4,21.04336751,-0.31563,-0.0093,-8.588734182,-0.25306602,11.11146388 00118025_DHBD, CC(=O)Nc1c(N[C@H](C(=O)N2CCC[C@@H]2C(c2ccccc2)c2ccccc2)C(C)(C)C)c(=O)c1=O,2,23.79435776,-0.29615,0.00693,-8.05865611,0.188575002,13.23993079 00118534_DHBD, CC(=O)Nc1c(Nc2ccc(C)cc2C(=O)O)c(=S)c1=S,3,47.38955034,-0.28694,-0.02932,-7.808039116,-0.797838248,8.485961251 00118991_DHBD, CC(=O)Nc1c(Nc2nc[nH]n2)c1=O,4,56.01219955,-0.2952,0.04198,-8.03280528,1.142334572,17.83652754 00119208_DHBD, CC(=O)Nc1cc(C(=O)N(C(C)C)C(C)C)cc2c(=O)c3cc(C(C)(C)C)cc(NC(=O)NCCCN4CCCC4=O)c3oc12,0,3.958436238,-0.28584,-0.00673,-7.778106576,-0.183132722,11.44850392 00119250_DHBD, CC(=O)Nc1cc(C(=O)N(C(C)C)C(C)C)cc2c(=O)c3cc(C(C)(C)C)cc(NC(=O)NC[C@@H]4C[C@@H]5C[C@H]4[C@H]4[C@H]6C=C[C@H](C6)[C@@H]54)c3oc12,0,31.96374038,-0.28925,-0.01592,-7.87089745,-0.433205488,10.24329068 00120268_DHBD, CC(=O)Nc1cc(C(=O)N(C(C)C)C(C)C)cc2c(=O)c3cc(C(C)(C)C)cc(NS(=O)(=O)NCCCN4CCCC[C@H]4C)c3oc12,6,58.89037606,-0.29446,-0.02497,-8.012668844,-0.679468658,9.056437596 00120321_DHBD, CC(=O)Nc1cc(C(=O)N(C(C)C)C(C)C)cc2c(=O)c3cc(C(C)(C)C)cc(NS(=O)(=O)NCc4ccc(Br)cc4)c3oc12,6,77.95893719,-0.30282,-0.02211,-8.240156148,-0.601644054,9.4315094 00120671_DHBD, CC(=O)Nc1cc(C(=O)N(C(C)C)C(C)C)cc2c(=O)c3cc(C(C)(C)C)cc(Nc4c(N/C(N)=N/S(=O)(=O)c5ccc(C)cc5)c4=O)c3oc12,4,36.78986546,-0.30073,-0.02566,-8.183284322,-0.698244524,8.965948245 00120724_DHBD, CC(=O)Nc1cc(C(=O)N(C(C)C)C(C)C)cc2c(=O)c3cc(C(C)(C)C)cc(Nc4c(NC(=O)CCC(C)C)c(=O)c(=O)c4=O)c3oc12,5,56.64318447,-0.30089,-0.03398,-8.187638146,-0.924643372,7.874830271 00121238_DHBD, CC(=O)Nc1cc(C(=O)N(C(C)C)C(C)C)cc2c(=O)c3cc(C(C)(C)C)cc(Nc4c(NCCN(Cc5ccccn5)Cc5ccccn5)c(=S)c4=S)c3oc12,3,5.161378237,-0.2769,-0.02621,-7.53483666,-0.713210794,8.893819052 00121322_DHBD, CC(=O)Nc1cc(C(=O)N(C(C)C)C(C)C)cc2c(=O)c3cc(C(C)(C)C)cc(Nc4c(NCCc5cccs5)c(=S)c4=S)c3oc12,3,31.72005797,-0.27174,-0.02835,-7.394425836,-0.77144319,8.613170919 00121349_DHBD, CC(=O)Nc1cc(C(=O)N(C(C)C)C(C)C)cc2c(=O)c3cc(C(C)(C)C)cc(Nc4c(NC[C@@H](O)c5ccccc5)c(=O)c4=O)c3oc12,2,30.76278377,-0.28452,-0.02257,-7.742187528,-0.614161298,9.371183165 00121626_DHBD, CC(=O)Nc1cc(C(=O)N(C(C)C)C(C)C)cc2c(=O)c3cc(C(C)(C)C)cc(Nc4c(N[C@@H]5CCCC[C@@H]5N)c(=S)c4=S)c3oc12,3,10.92739522,-0.27658,-0.02631,-7.526129012,-0.715931934,8.880704653 00121643_DHBD, CC(=O)Nc1cc(C(=O)N(C(C)C)C(C)C)cc2c(=O)c3cc(C(C)(C)C)cc(Nc4c(N[C@@H]5CCCC[C@H]5N(C)CCO)c4=O)c3oc12,4,22.86564689,-0.2824,-0.01468,-7.68449936,-0.399463352,10.40590922 00122001_DHBD, CC(=O)Nc1cc(C(=O)N(C(C)C)C(C)C)cc2c(=O)c3cc(C(C)(C)C)cc(Nc4c(Nc5cc(C#N)nn5-c5c(Cl)cc(C(F)(F)F)cc5Cl)c(=O)c4=O)c3oc12,2,47.27476343,-0.30099,-0.03332,-8.190359286,-0.906683848,7.961385302 00122116_DHBD, CC(=O)Nc1cc(C(=O)N(C(C)C)C(C)C)cc2c(=O)c3cc(C(C)(C)C)cc(Nc4c(Nc5cc(F)c(F)c(F)c5F)c(=O)c(=O)c4=O)c3oc12,5,49.01878614,-0.30077,-0.04801,-8.184372778,-1.306419314,6.03488013 00122161_DHBD, CC(=O)Nc1cc(C(=O)N(C(C)C)C(C)C)cc2c(=O)c3cc(C(C)(C)C)cc(Nc4c(Nc5ccc(-c6cn(Cc7ccccn7)nn6)cc5)c(=O)c4=O)c3oc12,2,13.22445869,-0.26508,-0.03044,-7.213197912,-0.828315016,8.339079986 00122280_DHBD, CC(=O)Nc1cc(C(=O)N(C(C)C)C(C)C)cc2c(=O)c3cc(C(C)(C)C)cc(Nc4c(Nc5ccc(F)cc5)c(=O)c(=O)c4=O)c3oc12,5,66.46441781,-0.28309,-0.04131,-7.703275226,-1.124102934,6.913544844 00122770_DHBD, CC(=O)Nc1cc(C(=O)N(C(C)C)C(C)C)cc2c(=O)c3cc(C(C)(C)C)cc(Nc4c(Nc5nonc5CO)c(=S)c4=S)c3oc12,3,26.57326377,-0.29472,-0.03831,-8.019743808,-1.042468734,7.306976806 00122889_DHBD, CC(=O)Nc1cc(C(C)(C)C)cc2c(=O)c3cc(C(=O)N(C(C)C)C(C)C)cc(NC(=O)NC4c5ccccc5C=Cc5ccccc54)c3oc12,0,42.85923256,-0.29314,-0.01573,-7.976749796,-0.428035322,10.26820804 00123159_DHBD, CC(=O)Nc1cc(C(C)(C)C)cc2c(=O)c3cc(C(=O)N(C(C)C)C(C)C)cc(NC(=O)Nc4ccc(Br)cn4)c3oc12,0,4.703324989,-0.29043,-0.02256,-7.903006902,-0.613889184,9.372494605 00123165_DHBD, CC(=O)Nc1cc(C(C)(C)C)cc2c(=O)c3cc(C(=O)N(C(C)C)C(C)C)cc(NC(=O)Nc4ccc(C(=O)O)cc4)c3oc12,0,41.24836192,-0.29811,-0.02244,-8.111990454,-0.610623816,9.388231884 00123650_DHBD, CC(=O)Nc1cc(C(C)(C)C)cc2c(=O)c3cc(C(=O)N(C(C)C)C(C)C)cc(NC(=S)Nc4cc(C(C)(C)C)nn4-c4ccccn4)c3oc12,1,13.51431938,-0.28934,-0.02558,-7.873346476,-0.696067612,8.976439764 00123713_DHBD, CC(=O)Nc1cc(C(C)(C)C)cc2c(=O)c3cc(C(=O)N(C(C)C)C(C)C)cc(NC(=S)Nc4ccc(I)cc4)c3oc12,1,19.77002533,-0.29181,-0.02562,-7.940558634,-0.697156068,8.971194004 00123829_DHBD, CC(=O)Nc1cc(C(C)(C)C)cc2c(=O)c3cc(C(=O)N(C(C)C)C(C)C)cc(NC(=S)Nc4nnc(C(F)(F)F)s4)c3oc12,1,34.96190698,-0.30368,-0.03147,-8.263557952,-0.856342758,8.204001679 00123860_DHBD, CC(=O)Nc1cc(C(C)(C)C)cc2c(=O)c3cc(C(=O)N(C(C)C)C(C)C)cc(NS(=O)(=O)NC(=O)CS)c3oc12,6,26.55687569,-0.31103,-0.03062,-8.463561742,-0.833213068,8.315474068 00124373_DHBD, CC(=O)Nc1cc(C(C)(C)C)cc2c(=O)c3cc(C(=O)N(C(C)C)C(C)C)cc(Nc4c(N/C(=N/c5ccccc5)c5ccccc5)c(=S)c4=S)c3oc12,3,43.7253134,-0.28715,-0.03883,-7.81375351,-1.056618662,7.238781933 00124752_DHBD, CC(=O)Nc1cc(C(C)(C)C)cc2c(=O)c3cc(C(=O)N(C(C)C)C(C)C)cc(Nc4c(NC(CO)(CO)CO)c(=O)c4=O)c3oc12,2,34.07981923,-0.29028,-0.02312,-7.898925192,-0.629127568,9.299053972 00125305_DHBD, CC(=O)Nc1cc(C(C)(C)C)cc2c(=O)c3cc(C(=O)N(C(C)C)C(C)C)cc(Nc4c(N[C@@H](NC(C)=O)C(C)C)c(=S)c4=S)c3oc12,3,23.93475216,-0.28705,-0.03769,-7.81103237,-1.025597666,7.388286078 00125872_DHBD, CC(=O)Nc1cc(C(C)(C)C)cc2c(=O)c3cc(C(=O)N(C(C)C)C(C)C)cc(Nc4c(Nc5ccc(-c6cn(Cc7ccccn7)nn6)cc5)c(=O)c4=O)c3oc12,2,42.06481113,-0.27457,-0.0227,-7.471434098,-0.61769878,9.354134447 00125956_DHBD, CC(=O)Nc1cc(C(C)(C)C)cc2c(=O)c3cc(C(=O)N(C(C)C)C(C)C)cc(Nc4c(Nc5ccc(C/C=N\OC(C)(C)C)cc5)c(=O)c4=O)c3oc12,2,31.7478401,-0.29077,-0.02461,-7.912258778,-0.669672554,9.103649431 00125958_DHBD, CC(=O)Nc1cc(C(C)(C)C)cc2c(=O)c3cc(C(=O)N(C(C)C)C(C)C)cc(Nc4c(Nc5ccc(C/C=N\OC(C)(C)C)cc5)c4=O)c3oc12,4,0.41930179,-0.26975,-0.02083,-7.34027515,-0.566813462,9.599373703 00126010_DHBD, CC(=O)Nc1cc(C(C)(C)C)cc2c(=O)c3cc(C(=O)N(C(C)C)C(C)C)cc(Nc4c(Nc5ccc(N6CCOCC6)cc5)c4=O)c3oc12,4,3.292632227,-0.25898,-0.01918,-7.047208372,-0.521914652,9.815761282 00126448_DHBD, CC(=O)Nc1cc(C(C)(C)C)cc2c(=O)c3cc(C(=O)N(C(C)C)C(C)C)cc(Nc4c(Nc5nnc(-c6ccccc6F)s5)c(=O)c4=O)c3oc12,2,21.36912075,-0.29721,-0.0307,-8.087500194,-0.83538998,8.304982549 00126622_DHBD, CC(=O)Nc1ccc(NC(=O)NCCCCc2c[nH]cn2)cc1,0,30.27122946,-0.28247,0.0427,-7.686404158,1.16192678,17.93095121 00126755_DHBD, CC(=O)Nc1ccc(NC(=O)N[C@H](C(=O)N2CCC[C@@H]2C(c2ccccc2)c2ccccc2)C(C)(C)C)cc1,0,9.444196036,-0.28166,0.04023,-7.664362924,1.094714622,17.60702557 00126936_DHBD, CC(=O)Nc1ccc(NC(=O)Nc2cccc3c(C)c(C)[nH]c23)cc1,0,25.85597169,-0.26067,0.03389,-7.093195638,0.922194346,16.77557269 00126974_DHBD, CC(=O)Nc1ccc(NC(=O)Nc2cccnc2Cl)cc1,0,0.282504995,-0.28414,0.02079,-7.731847196,0.565725006,15.05758645 00127139_DHBD, CC(=O)Nc1ccc(NC(=S)NCC(=O)OC(C)(C)C)cc1,1,27.17758528,-0.27801,0.03232,-7.565041314,0.879472448,16.56967663 00127307_DHBD, CC(=O)Nc1ccc(NC(=S)N[C@H](CN2CCCCC2)C(C)(C)C)cc1,1,21.62280749,-0.27546,0.03159,-7.495652244,0.859608126,16.47394152 00127722_DHBD, CC(=O)Nc1ccc(NS(=O)(=O)NC[C@@H](C(=O)N[C@H](C(=O)OC(C)(C)C)C(C)C)C(F)(F)F)cc1,6,31.75988155,-0.30852,0.02503,-8.395261128,0.681101342,15.61363696 00128182_DHBD, CC(=O)Nc1ccc(Nc2c(NC(=O)CS)c(=S)c2=S)cc1,3,48.70444606,-0.28439,-0.03642,-7.738650046,-0.991039188,7.554838942 00128524_DHBD, CC(=O)Nc1ccc(Nc2c(NC3=NCCS3)c(=O)c(=O)c2=O)cc1,5,55.21636228,-0.28471,-0.04705,-7.747357694,-1.28029637,6.160778357 00128798_DHBD, CC(=O)Nc1ccc(Nc2c(NC[C@@H]3CCCO3)c(=S)c2=S)cc1,3,5.395731936,-0.26126,-0.01282,-7.109250364,-0.348850148,10.64983704 00128871_DHBD, CC(=O)Nc1ccc(Nc2c(NCc3ccc4ccc5cccc6ccc3c4c56)c2=O)cc1,4,10.73253031,-0.26702,-0.01499,-7.265988028,-0.407898886,10.36525459 00129138_DHBD, CC(=O)Nc1ccc(Nc2c(N[C@@H]3[C@@H](CC4CCCCC4)[C@H]4CC[C@]3(C)C4(C)C)c(=S)c2=S)cc1,3,15.48435625,-0.26425,-0.01095,-7.19061245,-0.29796483,10.8950763 00129290_DHBD, CC(=O)Nc1ccc(Nc2c(N[C@H]3CC[C@@H](Oc4ccc(C(=O)O)cc4)CC3)c(=S)c2=S)cc1,3,17.24953154,-0.27244,-0.01431,-7.413473816,-0.389395134,10.4544325 00129386_DHBD, CC(=O)Nc1ccc(Nc2c(Nc3c(F)c(F)c(F)c(F)c3F)c(=S)c2=S)cc1,3,41.80359998,-0.28133,-0.02724,-7.655383162,-0.741238536,8.758740745 00129469_DHBD, CC(=O)Nc1ccc(Nc2c(Nc3cc(C(C)(C)C)nn3C)c(=O)c2=O)cc1,2,25.32993701,-0.27749,0.00382,-7.550891386,0.103947548,12.83207299 00129747_DHBD, CC(=O)Nc1ccc(Nc2c(Nc3ccc(NS(C)(=O)=O)c(Oc4ccccc4)c3)c2=O)cc1,4,0.043318583,-0.26892,0.02331,-7.317689688,0.634297734,15.3880693 00129879_DHBD, CC(=O)Nc1ccc(Nc2c(Nc3cccc(F)c3F)c2=O)cc1,4,58.74870889,-0.27321,0.02337,-7.434426594,0.635930418,15.39593794 00129950_DHBD, CC(=O)Nc1ccc(Nc2c(Nc3ccccc3/N=C/c3c4ccccc4cc4ccccc34)c(=S)c2=S)cc1,3,51.28492664,-0.26884,-0.03918,-7.315512776,-1.066142652,7.192881537 00129967_DHBD, CC(=O)Nc1ccc(Nc2c(Nc3ccccc3/N=C/c3ccccc3)c2=O)cc1,4,41.36375607,-0.26171,-0.00522,-7.121495494,-0.142043508,11.64653134 00130067_DHBD, CC(=O)Nc1ccc(Nc2c(Nc3nc(-c4ccccc4)nc4ccccc34)c2=O)cc1,4,0.047291228,-0.2765,-0.01306,-7.5239521,-0.355380884,10.61836248 00130174_DHBD, CC(=O)Nc1ccc(Nc2c(Nc3nnc(-c4ccc(Cl)cc4Cl)s3)c(=S)c2=S)cc1,3,43.7381676,-0.27466,-0.02965,-7.473883124,-0.80681801,8.442683736 00130468_DHBD, CC(=O)Nc1ccnc(NC(=O)N[C@@H]2CCCC[C@H]2P(c2ccccc2)c2ccccc2)n1,0,51.85277986,-0.28871,0.01883,-7.856203294,0.512390662,14.80054424 00130530_DHBD, CC(=O)Nc1ccnc(NC(=O)Nc2c(-c3ccccc3)cccc2-c2ccccc2)n1,0,61.40049196,-0.29856,0.01821,-8.124235584,0.495519594,14.71923497 00130677_DHBD, CC(=O)Nc1ccnc(NC(=O)Nc2ccccc2-c2nc3ccccc3c3nc4ccccc4n23)n1,0,14.32542997,-0.29102,-0.00962,-7.919061628,-0.261773668,11.0694978 00130687_DHBD, CC(=O)Nc1ccnc(NC(=O)Nc2ccccc2C#CC#C[Si](C)(C)C)n1,0,63.24556892,-0.28912,0.00002,-7.867359968,0.000544228,12.33372584 00131274_DHBD, CC(=O)Nc1ccnc(NC(=S)Nc2nonc2/C=C/c2ccccc2)n1,1,42.83964334,-0.2996,-0.00986,-8.15253544,-0.268304404,11.03802324 00132011_DHBD, CC(=O)Nc1ccnc(Nc2c(NC(=O)c3c(Cl)cccc3Cl)c(=O)c2=O)n1,2,46.94253308,-0.31001,-0.00798,-8.435806114,-0.217146972,11.28457394 00132049_DHBD, CC(=O)Nc1ccnc(Nc2c(NC(=O)c3ccc(C)cc3)c2=O)n1,4,6.922401946,-0.30169,-0.0038,-8.209407266,-0.10340332,11.83275581 00132661_DHBD, CC(=O)Nc1ccnc(Nc2c(NS(=O)(=O)c3ccccc3Cl)c2=O)n1,4,37.68487349,-0.30389,-0.00531,-8.269272346,-0.144492534,11.63472839 00132766_DHBD, CC(=O)Nc1ccnc(Nc2c(N[C@@H](c3ccccc3)[C@@H](NOS(C)(=O)=O)c3ccccc3)c(=O)c(=O)c2=O)n1,5,53.18492932,-0.29503,-0.04362,-8.028179342,-1.186961268,6.610602234 00133191_DHBD, CC(=O)Nc1ccnc(Nc2c(Nc3cc(C(C)(C)C)nn3-c3ccccn3)c(=O)c2=O)n1,2,16.33753451,-0.27503,-0.00056,-7.483951342,-0.015238384,12.25766233 00133195_DHBD, CC(=O)Nc1ccnc(Nc2c(Nc3cc(C(C)(C)C)nn3C)c(=O)c2=O)n1,2,26.78226296,-0.28576,-0.00358,-7.775929664,-0.097416812,11.86160748 00133271_DHBD, CC(=O)Nc1ccnc(Nc2c(Nc3cc(Cl)ccc3O)c(=O)c2=O)n1,2,53.28826061,-0.2855,0.00141,-7.7688547,0.038368074,12.51601598 00133326_DHBD, CC(=O)Nc1ccnc(Nc2c(Nc3ccc(/C=[N+](\[O-])C(C)(C)C)cc3)c(=O)c(=O)c2=O)n1,5,64.15792817,-0.27555,-0.04586,-7.49810127,-1.247914804,6.316839702 00134079_DHBD, CC(=O)OC[C@H]1C[C@@H](NC(=O)NCCCc2c[nH]cn2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O,0,21.33211953,-0.30311,0.06348,-8.248047454,1.727379672,20.65612327 00134316_DHBD, CC(=O)OC[C@H]1C[C@@H](NC(=O)Nc2ccc(Br)cn2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O,0,27.57026068,-0.31051,0.02089,-8.449411814,0.568446146,15.07070085 00134335_DHBD, CC(=O)OC[C@H]1C[C@@H](NC(=O)Nc2ccc(Cl)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O,0,11.420417,-0.29909,0.03872,-8.138657626,1.053625408,17.40899814 00134458_DHBD, CC(=O)OC[C@H]1C[C@@H](NC(=O)Nc2nonc2-c2ccc(Cl)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O,0,24.25436887,-0.31935,-0.00005,-8.68996059,-0.00136057,12.32454576 00134580_DHBD, CC(=O)OC[C@H]1C[C@@H](NC(=S)NC=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O,1,48.35929346,-0.30477,0.00819,-8.293218378,0.222861366,13.40517221 00135079_DHBD, CC(=O)OC[C@H]1C[C@@H](NS(=O)(=O)NC(C)(C)/C(=N/NC(=O)c2ccccc2O)N(C)c2ccccc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O,6,49.6963058,-0.2981,0.00118,-8.11171834,0.032109452,12.48585286 00135115_DHBD, CC(=O)OC[C@H]1C[C@@H](NS(=O)(=O)NCCC(C)(C)C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O,6,73.00379416,-0.35206,0.06626,-9.580045484,1.803027364,21.02070355 00135414_DHBD, CC(=O)OC[C@H]1C[C@@H](NS(=O)(=O)Nc2ccc3ccccc3c2-c2c(N(C)C)ccc3ccccc23)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O,6,1.234007476,-0.26839,0.01012,-7.303267646,0.275379368,13.65828011 00135427_DHBD, CC(=O)OC[C@H]1C[C@@H](NS(=O)(=O)Nc2cccc(CO)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O,6,38.69837253,-0.32395,0.02338,-8.81513303,0.636202532,15.39724938 00136216_DHBD, CC(=O)OC[C@H]1C[C@@H](Nc2c(NC[C@@H]3CCCN3)c2=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O,4,4.298457244,-0.27878,0.06619,-7.585994092,1.801122566,21.01152347 00136304_DHBD, CC(=O)OC[C@H]1C[C@@H](Nc2c(NCc3ccccc3)c2=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O,4,25.54795344,-0.28088,0.04643,-7.643138032,1.263425302,18.42011829 00136622_DHBD, CC(=O)OC[C@H]1C[C@@H](Nc2c(N[C@H](C)P(=O)(Oc3ccccc3)Oc3ccccc3)c(=O)c2=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O,2,3.110266824,-0.28645,0.02656,-7.79470553,0.722734784,15.81428726 00136733_DHBD, CC(=O)OC[C@H]1C[C@@H](Nc2c(N[C@]34CCC[C@@H](CCC3)C43Oc4ccccc4O3)c(=O)c(=O)c2=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O,5,20.05159655,-0.28644,-0.02783,-7.794433416,-0.757293262,8.681365792 00136823_DHBD, CC(=O)OC[C@H]1C[C@@H](Nc2c(Nc3c(F)cccc3F)c(=S)c2=S)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O,3,23.74354398,-0.27324,-0.01627,-7.435242936,-0.442729478,10.19739029 00137431_DHBD, CC(=O)OC[C@H]1C[C@@H](Nc2c(Nc3ccccc3SCc3ccccc3)c(=S)c2=S)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O,3,27.04953511,-0.26451,-0.01594,-7.197687414,-0.433749716,10.2406678 00138230_DHBD, CC(=O)c1ccc(NC(=S)NC(C)(C)C)cc1,1,43.22610042,-0.29344,0.00046,-7.984913216,0.012517244,12.39142919 00138283_DHBD, CC(=O)c1ccc(NC(=S)NCCN2CCCCC2)cc1,1,38.81074533,-0.27656,-0.00136,-7.525584784,-0.037007504,12.15274714 00138607_DHBD, CC(=O)c1ccc(NC(=S)Nc2ccccc2C(=O)Cc2cccc(Br)c2)cc1,1,41.40946598,-0.2998,-0.02854,-8.15797772,-0.776613356,8.588253562 00139460_DHBD, CC(=O)c1ccc(Nc2c(NC(=O)c3cccc(C)c3)c2=O)cc1,4,44.48443725,-0.29425,-0.01064,-8.00695445,-0.289529296,10.93573093 00139599_DHBD, CC(=O)c1ccc(Nc2c(NC(c3ccccc3)(c3ccccc3)[C@@H]3CCCN3Cc3ccccc3)c(=S)c2=S)cc1,3,38.66164292,-0.26831,-0.02569,-7.301090734,-0.699060866,8.962013925 00139617_DHBD, CC(=O)c1ccc(Nc2c(NC3([C@H]4CCCS4(=O)=O)CCCCC3)c(=O)c(=O)c2=O)cc1,5,53.8760812,-0.2911,-0.04867,-7.92123854,-1.324378838,5.948325098 00139730_DHBD, CC(=O)c1ccc(Nc2c(NCCCN3CCCC3=O)c(=O)c2=O)cc1,2,2.318953815,-0.28865,-0.01424,-7.85457061,-0.387490336,10.46361258 00140274_DHBD, CC(=O)c1ccc(Nc2c(N[C@H](C)C(=O)O)c(=O)c2=O)cc1,2,23.04036847,-0.29728,-0.01871,-8.089404992,-0.509125294,9.877398956 00140358_DHBD, CC(=O)c1ccc(Nc2c(N[C@H]3CCCC[C@H]3NS(=O)C(C)(C)C)c(=O)c2=O)cc1,2,55.25349761,-0.28078,-0.01342,-7.640416892,-0.365176988,10.57115065 00140391_DHBD, CC(=O)c1ccc(Nc2c(N[C@H]3[C@@H](COC(=O)n4ccnc4)C[C@H]4C[C@@H]3C4(C)C)c(=S)c2=S)cc1,3,26.09645448,-0.28546,-0.03768,-7.767766244,-1.025325552,7.389597518 00140475_DHBD, CC(=O)c1ccc(Nc2c(Nc3c(F)c(F)nc(F)c3F)c(=S)c2=S)cc1,3,51.42940144,-0.29689,-0.0452,-8.078792546,-1.22995528,6.403394734 00141524_DHBD, CC(=O)c1ccc(S(=O)(=O)NC(=O)N[C@@H]2CCCC[C@H]2N(C)C)cc1,0,33.32508642,-0.30337,-0.02086,-8.255122418,-0.567629804,9.595439384 00142458_DHBD, CC(=O)c1ccc(S(=O)(=O)NS(=O)(=O)NCCCC(=O)O)cc1,6,9.720577499,-0.35454,-0.02719,-9.647529756,-0.739877966,8.765297944 00142597_DHBD, CC(=O)c1ccc(S(=O)(=O)NS(=O)(=O)N[C@H](C(=O)N[C@]23C[C@H]4C[C@H](C[C@H](C4)C2)C3)C(C)(C)C)cc1,6,60.65803023,-0.33231,-0.02636,-9.042620334,-0.717292504,8.874147454 00142675_DHBD, CC(=O)c1ccc(S(=O)(=O)NS(=O)(=O)Nc2cc(C)ccn2)cc1,6,57.04688584,-0.32939,-0.02414,-8.963163046,-0.656883196,9.165287105 00143605_DHBD, CC(=O)c1ccc(S(=O)(=O)Nc2c(NCc3cc(C)cc(C(=O)c4ccccc4)c3)c2=O)cc1,4,26.37903775,-0.29853,-0.02989,-8.123419242,-0.813348746,8.411209179 00144133_DHBD, CC(=O)c1ccc(S(=O)(=O)Nc2c(Nc3c(F)c(F)c(F)c(F)c3F)c2=O)cc1,4,18.99668656,-0.32081,-0.03891,-8.729689234,-1.058795574,7.228290414 00144764_DHBD, CC(=O)c1ccc(S(=O)(=O)Nc2c(Nc3ccccn3)c(=S)c2=S)cc1,3,44.17718933,-0.30273,-0.04712,-8.237707122,-1.282201168,6.151598278 00144789_DHBD, CC(=O)c1ccc(S(=O)(=O)Nc2c(Nc3nc(-c4ccccc4)cs3)c2=O)cc1,4,34.30017946,-0.30009,-0.03213,-8.165869026,-0.874302282,8.117446647 00145074_DHBD, CC(C)(C)/[N+]([O-])=C/c1ccc(NC(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1,0,28.88483984,-0.26762,0.00318,-7.282314868,0.086532252,12.74814084 00145684_DHBD, CC(C)(C)/[N+]([O-])=C/c1ccc(NS(=O)(=O)NC2([C@H]3CCCS3(=O)=O)CCCCC2)cc1,6,34.21740681,-0.27967,0.00008,-7.610212238,0.002176912,12.34159448 00146208_DHBD, CC(C)(C)/[N+]([O-])=C/c1ccc(Nc2c(NC(c3cc4ccccc4c4ccccc34)c3cc4ccccc4c4ccccc34)c(=S)c2=S)cc1,3,29.16665321,-0.27146,-0.02533,-7.386806644,-0.689264762,9.009225761 00146292_DHBD, CC(C)(C)/[N+]([O-])=C/c1ccc(Nc2c(NCC3CCCCC3)c(=S)c2=S)cc1,3,20.39364162,-0.26642,-0.02398,-7.249661188,-0.652529372,9.186270143 00146643_DHBD, CC(C)(C)/[N+]([O-])=C/c1ccc(Nc2c(N[C@H](C[C@@](O)(C[C@@H](O)c3ccccc3)c3ccccc3)c3ccccc3)c(=O)c2=O)cc1,2,26.49610262,-0.27488,-0.01508,-7.479869632,-0.410347912,10.35345163 00146732_DHBD, CC(C)(C)/[N+]([O-])=C/c1ccc(Nc2c(Nc3c(Cl)cccc3Cl)c(=S)c2=S)cc1,3,47.93805536,-0.27075,-0.02493,-7.36748655,-0.678380202,9.061683356 00146843_DHBD, CC(C)(C)/[N+]([O-])=C/c1ccc(Nc2c(Nc3cc[nH]n3)c(=O)c2=O)cc1,2,0.679929412,-0.26439,-0.0054,-7.194422046,-0.14694156,11.62292543 00146969_DHBD, CC(C)(C)/[N+]([O-])=C/c1ccc(Nc2c(Nc3ccc(OC(F)(F)F)cc3)c2=O)cc1,4,51.8237708,-0.26545,0.0013,-7.22326613,0.03537482,12.50159014 00147219_DHBD, CC(C)(C)/[N+]([O-])=C/c1ccc(Nc2c(Nc3nc4ccccc4[nH]3)c(=O)c2=O)cc1,2,0.065509284,-0.27355,-0.02005,-7.44367847,-0.54558857,9.701666013 00147277_DHBD, CC(C)(C)/[N+]([O-])=C/c1ccc(Nc2c(Nc3nnc(C(F)(F)F)s3)c2=O)cc1,4,68.47376015,-0.27835,-0.00728,-7.57429319,-0.198098992,11.37637473 00147320_DHBD, CC(C)(C)C(=O)NC(=O)NC(=O)Oc1ccccc1,0,53.82730066,-0.32947,0.02548,-8.965339958,0.693346472,15.67265175 00147780_DHBD, CC(C)(C)C(=O)NC(=S)NCS(=O)(=O)O,1,41.23252748,-0.32919,-0.01121,-8.957720766,-0.305039794,10.86097886 00147859_DHBD, CC(C)(C)C(=O)NC(=S)N[PH](c1ccccc1)(c1ccccc1)c1ccccc1,1,4.671427748,-0.29735,0.02737,-8.09130979,0.744776018,15.92051389 00147865_DHBD, CC(C)(C)C(=O)NC(=S)Nc1c(Cl)cccc1Cl,1,57.89337319,-0.29491,0.00854,-8.024913974,0.232385356,13.45107261 00147950_DHBD, CC(C)(C)C(=O)NC(=S)Nc1cccc(Cl)c1Cl,1,56.47195041,-0.29581,0.00856,-8.049404234,0.232929584,13.45369549 00148097_DHBD, CC(C)(C)C(=O)NCCCNC(=O)NCC(=O)NCC(=O)O,0,34.42162025,-0.32134,0.07403,-8.744111276,2.014459942,22.03969233 00148169_DHBD, CC(C)(C)C(=O)NCCCNC(=O)N[C@@H](C(C)(C)C)P(=O)(Oc1ccccc1)Oc1ccccc1,0,44.04509968,-0.31533,0.04619,-8.580570762,1.256894566,18.38864373 00148925_DHBD, CC(C)(C)C(=O)NCCCNS(=O)(=O)N[C@H](c1ccccc1)[C@H](N)c1ccccc1,6,17.96728887,-0.32054,0.04536,-8.722342156,1.234309104,18.27979422 00149037_DHBD, CC(C)(C)C(=O)NCCCNS(=O)(=O)Nc1ccccc1,6,8.950477168,-0.30637,0.03667,-8.336756618,0.997842038,17.14015297 00149602_DHBD, CC(C)(C)C(=O)NCCCNc1c(NCN2CCOCC2)c(=S)c1=S,3,16.94358295,-0.27415,-0.00973,-7.46000531,-0.264766922,11.05507196 00150030_DHBD, CC(C)(C)C(=O)NCCCNc1c(Nc2cc(Cl)c(Oc3ncc(C(F)(F)F)cc3Cl)c(Cl)c2)c(=S)c1=S,3,30.84313574,-0.28098,-0.0315,-7.645859172,-0.8571591,8.200067359 00150169_DHBD, CC(C)(C)C(=O)NCCCNc1c(Nc2ccc(F)cc2)c(=O)c1=O,2,22.04136638,-0.28803,0.01184,-7.837699542,0.322182976,13.88384777 00150206_DHBD, CC(C)(C)C(=O)NCCCNc1c(Nc2ccc(Oc3ccc(C(F)(F)F)cc3Cl)cc2F)c(=S)c1=S,3,28.23590553,-0.27337,-0.02488,-7.438780418,-0.677019632,9.068240555 00150253_DHBD, CC(C)(C)C(=O)NCCCNc1c(Nc2ccc3cccnc3c2O)c(=O)c1=O,2,0.161787218,-0.25744,-0.00101,-7.005302816,-0.027483514,12.19864753 00150660_DHBD, CC(C)(C)C(=O)NS(=O)(=O)NC[C@@H](O)c1ccccc1,6,47.45738469,-0.33449,0.03919,-9.101941186,1.066414766,17.47063582 00150855_DHBD, CC(C)(C)C(=O)NS(=O)(=O)Nc1ccccc1NC(=O)c1cccc(N)c1,6,30.95165186,-0.30685,-0.00391,-8.34981809,-0.106396574,11.81832997 00151409_DHBD, CC(C)(C)C(=O)Nc1c(NC[C@@H]2CCC3=NN(c4ccccc4)[C]N32)c(=S)c1=S,3,25.56927531,-0.29131,-0.03054,-7.926952934,-0.831036156,8.325965587 00151999_DHBD, CC(C)(C)C(=O)Nc1c(Nc2ccc(Oc3ccc(C(F)(F)F)cc3Cl)cc2F)c(=O)c(=O)c1=O,5,84.96665411,-0.30423,-0.04611,-8.278524222,-1.254717654,6.284053705 00152013_DHBD, CC(C)(C)C(=O)Nc1c(Nc2ccc([N+](=O)[O-])c[n+]2[O-])c(=S)c1=S,3,55.35040129,-0.2922,-0.05845,-7.95117108,-1.59050633,4.665736903 00152063_DHBD, CC(C)(C)C(=O)Nc1c(Nc2cccc(/N=N/c3cccc([N+](=O)[O-])c3)c2)c(=O)c(=O)c1=O,5,84.00903736,-0.30582,-0.0509,-8.321790348,-1.38506026,5.655874006 00152157_DHBD, CC(C)(C)C(=O)Nc1c(Nc2ccccc2C#Cc2cc([N+](=O)[O-])ccc2O)c(=S)c1=S,3,44.90699905,-0.29174,-0.03507,-7.938653836,-0.954303798,7.731883325 00152523_DHBD, CC(C)(C)C(=O)Oc1cc(/C=N/[C@@H]2CCCC[C@H]2NC(=O)N[C@H]2CN(Cc3ccccc3)C[C@@H]2c2ccccc2)c(O)c(C(C)(C)C)c1,0,37.67687721,-0.28684,0.00782,-7.805317976,0.212793148,13.35664894 00152723_DHBD, CC(C)(C)C(=O)Oc1cc(/C=N/[C@@H]2CCCC[C@H]2NC(=S)NC(=O)c2ccc(-c3ccccc3)cc2)c(O)c(C(C)(C)C)c1,1,43.67894033,-0.28804,-0.00101,-7.837971656,-0.027483514,12.19864753 00152771_DHBD, CC(C)(C)C(=O)Oc1cc(/C=N/[C@@H]2CCCC[C@H]2NC(=S)NCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(O)c(C(C)(C)C)c1,1,23.74819791,-0.2862,0.01131,-7.78790268,0.307760934,13.81434145 00152905_DHBD, CC(C)(C)C(=O)Oc1cc(/C=N/[C@@H]2CCCC[C@H]2NC(=S)Nc2c3ccccc3nc3ccccc23)c(O)c(C(C)(C)C)c1,1,32.28450591,-0.27714,-0.02391,-7.541367396,-0.650624574,9.195450223 00153078_DHBD, CC(C)(C)C(=O)Oc1cc(/C=N/[C@@H]2CCCC[C@H]2NS(=O)(=O)NC(=O)c2cc(F)c(F)c(F)c2F)c(O)c(C(C)(C)C)c1,6,65.5189375,-0.3202,-0.01304,-8.71309028,-0.354836656,10.62098536 00153441_DHBD, CC(C)(C)C(=O)Oc1cc(/C=N/[C@@H]2CCCC[C@H]2Nc2c(NC(=O)C3CCCCC3)c(=O)c(=O)c2=O)c(O)c(C(C)(C)C)c1,5,50.87241025,-0.29236,-0.05182,-7.955524904,-1.410094748,5.535221538 00153705_DHBD, CC(C)(C)C(=O)Oc1cc(/C=N/[C@@H]2CCCC[C@H]2Nc2c(NC3CCCCC3)c(=O)c(=O)c2=O)c(O)c(C(C)(C)C)c1,5,41.03904727,-0.28644,-0.02986,-7.794433416,-0.812532404,8.415143498 00153748_DHBD, CC(C)(C)C(=O)Oc1cc(/C=N/[C@@H]2CCCC[C@H]2Nc2c(NCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c2=O)c(O)c(C(C)(C)C)c1,4,25.97084736,-0.27701,0.00694,-7.537829914,0.188847116,13.24124223 00154011_DHBD, CC(C)(C)C(=O)Oc1cc(/C=N/[C@@H]2CCCC[C@H]2Nc2c(NS(=O)(=O)c3ccccc3Cl)c(=S)c2=S)c(O)c(C(C)(C)C)c1,3,34.24799756,-0.28881,-0.03386,-7.858924434,-0.921378004,7.890567549 00154591_DHBD, CC(C)(C)C(=O)Oc1cc(/C=N/[C@@H]2CCCC[C@H]2Nc2c(Nc3cccc(F)c3F)c(=S)c2=S)c(O)c(C(C)(C)C)c1,3,62.33870694,-0.27184,-0.02133,-7.397146976,-0.580419162,9.53380171 00154918_DHBD, CC(C)(C)CC(C)(C)NC(=O)NC1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1,0,16.36205907,-0.29704,0.01827,-8.082874256,0.497152278,14.72710361 00155567_DHBD, CC(C)(C)CC(C)(C)NC(=S)Nc1ncccn1,1,55.10229019,-0.28323,0.02277,-7.707084822,0.619603578,15.31725155 00155818_DHBD, CC(C)(C)CC(C)(C)NS(=O)(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1,6,5.684840117,-0.33227,-0.00458,-9.041531878,-0.124628212,11.7304635 00156033_DHBD, CC(C)(C)CC(C)(C)Nc1c(NC(=O)Cc2ccccc2)c(=O)c1=O,2,17.21574063,-0.29672,0.00479,-8.074166608,0.130342606,12.95928266 00156207_DHBD, CC(C)(C)CC(C)(C)Nc1c(NC(=O)c2ccco2)c1=O,4,25.53020446,-0.28845,0.00004,-7.84912833,0.001088456,12.33634872 00156373_DHBD, CC(C)(C)CC(C)(C)Nc1c(NCCCCc2c[nH]cn2)c(=O)c1=O,2,6.940717311,-0.27374,0.04506,-7.448848636,1.226145684,18.24045102 00156857_DHBD, CC(C)(C)CC(C)(C)Nc1c(Nc2c(F)c(F)nc(F)c2F)c(=O)c1=O,2,45.01549295,-0.30379,-0.00901,-8.266551206,-0.245174714,11.14949563 00157137_DHBD, CC(C)(C)CC(C)(C)Nc1c(Nc2ccc3c(c2)C(C)(C)CC(C)(C)S3)c(=O)c1=O,2,18.21348406,-0.26184,0.01519,-7.125032976,0.413341166,14.32318012 00157357_DHBD, CC(C)(C)CC(C)(C)Nc1c(Nc2nc(C(C)(C)C)c[nH]2)c(=O)c1=O,2,9.395136545,-0.27142,0.01234,-7.385718188,0.335788676,13.94941976 00157396_DHBD, CC(C)(C)CC(C)(C)Nc1c(Nc2ncccn2)c(=O)c(=O)c1=O,5,78.67239149,-0.29687,-0.04116,-8.078248318,-1.120021224,6.933216442 00158190_DHBD, CC(C)(C)CCNC(=S)Nc1nonc1/C=C/c1ccccc1,1,44.77275627,-0.29765,-0.02275,-8.09947321,-0.61905935,9.347577248 00158240_DHBD, CC(C)(C)CCNS(=O)(=O)NC(=O)c1ccc(F)cc1,6,37.12639802,-0.34695,0.00296,-9.44099523,0.080545744,12.71928916 00158611_DHBD, CC(C)(C)CCNc1c(NC(=O)C2CCCCC2)c(=O)c1=O,2,38.76054174,-0.29715,0.01096,-8.08586751,0.298236944,13.76844106 00158940_DHBD, CC(C)(C)CCNc1c(NCC(=O)OC(C)(C)C)c(=S)c1=S,3,0.671933294,-0.26583,-0.00089,-7.233606462,-0.024218146,12.21438481 00159160_DHBD, CC(C)(C)CCNc1c(NCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c(=S)c1=S,3,13.26776707,-0.2683,-0.00429,-7.30081862,-0.116736906,11.76849525 00159217_DHBD, CC(C)(C)CCNc1c(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2NC2CCCCC2)c1=O,4,4.982375629,-0.31046,-0.02512,-8.448051244,-0.683550368,9.036765998 00159230_DHBD, CC(C)(C)CCNc1c(NS(C)(=O)=O)c(=O)c(=O)c1=O,5,54.50646976,-0.32567,-0.06039,-8.861936638,-1.643296446,4.411317567 00159239_DHBD, CC(C)(C)CCNc1c(N[C@@H](CCc2ccccc2)P(=O)(Oc2ccccc2)Oc2ccccc2)c(=O)c1=O,2,15.64394479,-0.28469,0.02241,-7.746813466,0.609807474,15.27003971 00159321_DHBD, CC(C)(C)CCNc1c(N[C@@H]2CCCC[C@H]2n2cncc2-c2ccccc2)c1=O,4,27.3733855,-0.27947,0.03647,-7.604769958,0.992399758,17.11392417 00159402_DHBD, CC(C)(C)CCNc1c(N[C@H]2CN(Cc3ccccc3)C[C@@H]2c2ccccc2)c(=O)c(=O)c1=O,5,24.47929677,-0.27973,-0.02166,-7.611844922,-0.589398924,9.490524194 00159588_DHBD, CC(C)(C)CCNc1c(Nc2cc[n+]([O-])cc2)c(=S)c1=S,3,26.73988588,-0.26985,-0.03101,-7.34299629,-0.843825514,8.264327913 00159650_DHBD, CC(C)(C)CCNc1c(Nc2ccc(C(N)=O)cc2)c(=O)c(=O)c1=O,5,51.73437464,-0.29302,-0.04357,-7.973484428,-1.185600698,6.617159433 00159912_DHBD, CC(C)(C)CCNc1c(Nc2ccccc2N)c(=S)c1=S,3,10.45081629,-0.26551,-0.01038,-7.224898814,-0.282454332,10.96982837 00160166_DHBD, CC(C)(C)NC(=O)NCCCCc1c[nH]cn1,0,38.37178639,-0.30149,0.09053,-8.203964986,2.463448042,24.20356812 00160174_DHBD, CC(C)(C)NC(=O)NCCN,0,36.87106562,-0.31779,0.09595,-8.647510806,2.61093383,24.91436854 00160275_DHBD, CC(C)(C)NC(=O)N[C@]12CC[C@H](CC1=O)C2(C)C,0,26.76129664,-0.32178,0.04516,-8.756084292,1.228866824,18.25356542 00160277_DHBD, CC(C)(C)NC(=O)N[N+](=O)[O-],0,71.98033544,-0.36637,0.00262,-9.969440618,0.071293868,12.6747002 00160596_DHBD, CC(C)(C)NC(=S)NS(=O)(=O)c1ccccc1Cl,1,44.18710402,-0.29333,-0.00162,-7.981919962,-0.044082468,12.1186497 00161126_DHBD, CC(C)(C)NS(=O)(=O)Nc1ccccc1/N=C/c1c2ccccc2cc2ccccc12,6,16.94841011,-0.27283,-0.02614,-7.424086262,-0.711305996,8.902999131 00161460_DHBD, CC(C)(C)Nc1c(NC(CO)CO)c(=S)c1=S,3,22.92899238,-0.26861,-0.00628,-7.309254154,-0.170887592,11.50751872 00161626_DHBD, CC(C)(C)Nc1c(NCCN(Cc2ccccn2)Cc2ccccn2)c(=O)c(=O)c1=O,5,38.04500889,-0.28686,-0.02779,-7.805862204,-0.756204806,8.686611552 00161999_DHBD, CC(C)(C)Nc1c(N[C@H]2CC[C@@H](Oc3ccc(C(=O)O)cc3)CC2)c(=O)c1=O,2,24.96256549,-0.2824,0.01161,-7.68449936,0.315924354,13.85368465 00162381_DHBD, CC(C)(C)Nc1c(Nc2ccc3ccccc3c2-c2c(P(c3ccccc3)c3ccccc3)ccc3ccccc23)c1=O,4,26.04256944,-0.2628,0.00427,-7.15115592,0.116192678,12.89108778 00162418_DHBD, CC(C)(C)Nc1c(Nc2cccc(F)c2F)c(=O)c(=O)c1=O,5,56.7748738,-0.29187,-0.0373,-7.942191318,-1.01498522,7.439432233 00163001_DHBD, CC(C)(C)O/N=C\Cc1ccc(NC(=O)Nc2ccccc2NC(=O)c2ccccc2)cc1,0,5.401716826,-0.28816,0.01032,-7.841237024,0.280821648,13.68450891 00163032_DHBD, CC(C)(C)O/N=C\Cc1ccc(NC(=O)Nc2nnc(C(F)(F)F)s2)cc1,0,0.036323852,-0.31073,0.00163,-8.455398322,0.044354582,12.54486766 00163756_DHBD, CC(C)(C)O/N=C\Cc1ccc(NS(=O)(=O)Nc2nc(=O)n(Cc3ccccc3)c(=O)[nH]2)cc1,6,0.727269727,-0.32048,0.00795,-8.720709472,0.21633063,13.37369766 00163942_DHBD, CC(C)(C)O/N=C\Cc1ccc(Nc2c(NC(=O)c3ccc(-c4ccccc4)cc3)c2=O)cc1,4,0.419410597,-0.28067,-0.01333,-7.637423638,-0.362727962,10.58295361 00164042_DHBD, CC(C)(C)O/N=C\Cc1ccc(Nc2c(NC(=O)c3ccoc3)c2=O)cc1,4,41.76898588,-0.28428,0.01007,-7.735656792,0.274018798,13.65172291 00164127_DHBD, CC(C)(C)O/N=C\Cc1ccc(Nc2c(NC=Cc3ccccc3)c(=O)c(=O)c2=O)cc1,5,41.39924953,-0.27883,-0.04277,-7.587354662,-1.163831578,6.722074623 00164380_DHBD, CC(C)(C)O/N=C\Cc1ccc(Nc2c(NCc3ccc(F)cc3)c(=O)c2=O)cc1,2,16.11009108,-0.28826,0.01018,-7.843958164,0.277012052,13.66614875 00164575_DHBD, CC(C)(C)O/N=C\Cc1ccc(Nc2c(N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)c(=O)c(=O)c2=O)cc1,5,36.24156404,-0.29176,-0.03791,-7.939198064,-1.031584174,7.359434401 00164738_DHBD, CC(C)(C)O/N=C\Cc1ccc(Nc2c(Nc3cc(Cl)c(F)c(Cl)c3F)c2=O)cc1,4,53.08128639,-0.27984,0.00733,-7.614838176,0.199459562,13.29238838 00164790_DHBD, CC(C)(C)O/N=C\Cc1ccc(Nc2c(Nc3cc[n+]([O-])cc3)c2=O)cc1,4,0.056109396,-0.26907,0.01229,-7.321771398,0.334428106,13.94286256 00165508_DHBD, CC(C)(C)OC(=O)CNC(=O)Nc1cc(Cl)ccc1Cl,0,29.01445802,-0.30953,0.03084,-8.422744642,0.839199576,16.37558352 00165541_DHBD, CC(C)(C)OC(=O)CNC(=O)Nc1ccc(I)cc1,0,23.53325154,-0.28926,0.03817,-7.871169564,1.038659138,17.33686895 00166072_DHBD, CC(C)(C)OC(=O)CNS(=O)(=O)NC(CO)CO,6,69.65593531,-0.34621,0.06405,-9.420858794,1.74289017,20.73087534 00166540_DHBD, CC(C)(C)OC(=O)CNc1c(NC(=O)c2ccc(Br)cc2)c1=O,4,16.46162055,-0.29641,-0.01278,-8.065731074,-0.347761692,10.6550828 00166773_DHBD, CC(C)(C)OC(=O)CNc1c(NCCCC(=O)O)c(=O)c(=O)c1=O,5,51.12228782,-0.29332,-0.02796,-7.981647848,-0.760830744,8.664317074 00167306_DHBD, CC(C)(C)OC(=O)CNc1c(Nc2cc(C#N)nn2-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(=O)c1=O,2,23.51254238,-0.30895,-0.02287,-8.40696203,-0.622324718,9.331839969 00167481_DHBD, CC(C)(C)OC(=O)CNc1c(Nc2ccc(F)cc2)c(=O)c(=O)c1=O,5,35.09388815,-0.29179,-0.03694,-7.940014406,-1.005189116,7.486644069 00167512_DHBD, CC(C)(C)OC(=O)CNc1c(Nc2ccc(O)cc2)c1=O,4,4.769162494,-0.27261,0.03269,-7.418099754,0.889540666,16.6181999 00167855_DHBD, CC(C)(C)OC(=O)N1CCC[C@H]1CNC(=O)NC(=Nc1cc([N+](=O)[O-])ccc1Cl)c1ccccc1,0,32.04372757,-0.31712,-0.03929,-8.629279168,-1.069135906,7.178455699 00167947_DHBD, CC(C)(C)OC(=O)N1CCC[C@H]1CNC(=O)NCCC(N)=O,0,24.50157421,-0.31962,0.08101,-8.697307668,2.204395514,22.95507737 00168004_DHBD, CC(C)(C)OC(=O)N1CCC[C@H]1CNC(=O)NCc1ccccc1[N+](=O)[O-],0,21.25330607,-0.31171,-0.03223,-8.482065494,-0.877023422,8.104332249 00168393_DHBD, CC(C)(C)OC(=O)N1CCC[C@H]1CNC(=S)N[C@@H]1CCCC[C@H]1/N=C/c1cc(C(C)(C)C)cc(C(C)(C)C)c1O,1,18.57204244,-0.28202,0.0033,-7.674159028,0.08979762,12.76387812 00168556_DHBD, CC(C)(C)OC(=O)N1CCC[C@H]1CNC(=S)Nc1nc(-c2ccc(Cl)c(Cl)c2Cl)c(-n2cncn2)s1,1,1.880789712,-0.29792,0.00031,-8.106820288,0.008435534,12.37175759 00168625_DHBD, CC(C)(C)OC(=O)N1CCC[C@H]1CNS(=O)(=O)NC(=O)c1ccc(C(F)(F)F)cc1,6,71.9121526,-0.32342,-0.01557,-8.800710988,-0.423681498,10.28919108 00168668_DHBD, CC(C)(C)OC(=O)N1CCC[C@H]1CNS(=O)(=O)NC=O,6,77.94918335,-0.3271,0.05091,-8.90084894,1.385332374,19.00764335 00169059_DHBD, CC(C)(C)OC(=O)N1CCC[C@H]1CNc1c(NC(=O)[C@@H]2SC(N)=C(C#N)[C@H]2c2cccs2)c1=O,4,0.54190499,-0.29593,0.01317,-8.052669602,0.358374138,14.05826927 00169087_DHBD, CC(C)(C)OC(=O)N1CCC[C@H]1CNc1c(NC(=O)c2c(Cl)cccc2Cl)c1=O,4,10.60801644,-0.29575,0.01519,-8.04777155,0.413341166,14.32318012 00169556_DHBD, CC(C)(C)OC(=O)N1CCC[C@H]1CNc1c(NCc2ccco2)c(=O)c(=O)c1=O,5,23.87573058,-0.29096,-0.02838,-7.917428944,-0.772259532,8.609236599 00169662_DHBD, CC(C)(C)OC(=O)N1CCC[C@H]1CNc1c(N[C@@H]2CCCC[C@H]2N2C(=O)c3cccc4cccc(c34)C2=O)c(=S)c1=S,3,11.23799066,-0.26666,-0.03573,-7.256191924,-0.972263322,7.645328293 00170018_DHBD, CC(C)(C)OC(=O)N1CCC[C@H]1CNc1c(Nc2ccc(Cl)c([N+](=O)[O-])c2)c(=S)c1=S,3,40.19450629,-0.27986,-0.02916,-7.615382404,-0.793484424,8.506944289 00170023_DHBD, CC(C)(C)OC(=O)N1CCC[C@H]1CNc1c(Nc2ccc(Cl)cc2)c1=O,4,12.62461802,-0.274,0.03855,-7.4559236,1.04899947,17.38670367 00170048_DHBD, CC(C)(C)OC(=O)N1CCC[C@H]1CNc1c(Nc2ccc(N3CCOCC3)cc2)c(=O)c(=O)c1=O,5,53.61254118,-0.25452,-0.02589,-6.925845528,-0.704503146,8.935785128 00170493_DHBD, CC(C)(C)OC(=O)N=C(N)NC(=O)NC=C(C=O)c1ccccc1,0,0.012836845,-0.30784,-0.02421,-8.376757376,-0.658787994,9.156107026 00170588_DHBD, CC(C)(C)OC(=O)N=C(N)NC(=O)N[C@@H]1CCCC[C@H]1N,0,15.14812915,-0.32443,0.05086,-8.828194502,1.383971804,19.00108615 00170590_DHBD, CC(C)(C)OC(=O)N=C(N)NC(=O)N[C@@H]1CCCC[C@H]1NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,0,7.956250947,-0.33585,-0.00922,-9.13894869,-0.250889108,11.1219554 00170853_DHBD, CC(C)(C)OC(=O)N=C(N)NC(=S)NC(c1ccccc1)(c1ccccc1)c1ccccc1,1,7.467126925,-0.30262,0.01406,-8.234713868,0.382592284,14.17498742 00170869_DHBD, CC(C)(C)OC(=O)N=C(N)NC(=S)NCC(F)(F)F,1,47.26161808,-0.30467,0.01014,-8.290497238,0.275923596,13.66090299 00170909_DHBD, CC(C)(C)OC(=O)N=C(N)NC(=S)NCS(=O)(=O)O,1,20.31756321,-0.32553,-0.00886,-8.858127042,-0.241093004,11.16916723 00171172_DHBD, CC(C)(C)OC(=O)N=C(N)NS(=O)(=O)NC(=O)OCc1ccccc1,6,53.94846149,-0.34078,0.03291,-9.273100892,0.895527174,16.64705158 00171435_DHBD, CC(C)(C)OC(=O)N=C(N)NS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1,6,26.3592886,-0.34714,-0.04002,-9.446165396,-1.089000228,7.082720588 00171677_DHBD, CC(C)(C)OC(=O)N=C(N)Nc1c(NC(=O)c2ccc(-c3ccccc3)cc2)c(=S)c1=S,3,63.36585464,-0.30445,-0.04778,-8.28451073,-1.300160692,6.065043247 00171810_DHBD, CC(C)(C)OC(=O)N=C(N)Nc1c(NC(c2ccc3ccccc3c2)c2ccc3ccccc3c2)c1=O,4,45.24423611,-0.28717,0.0023,-7.814297738,0.06258622,12.63273413 00172624_DHBD, CC(C)(C)OC(=O)N=C(N)Nc1c(Nc2ccc(I)cc2)c(=O)c1=O,2,0.017725286,-0.2988,-0.01805,-8.13076632,-0.49116577,9.963953988 00172773_DHBD, CC(C)(C)OC(=O)N=C(N)Nc1c(Nc2ccccc2-c2ccc3ccccc3n2)c(=S)c1=S,3,12.01206426,-0.28844,-0.02928,-7.848856216,-0.796749792,8.491207011 00173737_DHBD, CC(C)(C)OC(=O)NS(=O)(=O)NC(=O)C1CC1,6,172.4227304,-0.37159,0.0447,-10.11148413,1.21634958,18.19323919 00174411_DHBD, CC(C)(C)OC(=O)N[C@@H](COCc1ccccc1)C1(NC(=O)Nc2ccccc2/N=C/c2ccc([N+](=O)[O-])cc2)COC1,0,17.74934634,-0.29775,-0.05357,-8.10219435,-1.457714698,5.30571956 00174501_DHBD, CC(C)(C)OC(=O)N[C@@H](COCc1ccccc1)C1(NC(=S)NC(=O)c2ccc(Br)cc2)COC1,1,59.71570407,-0.29688,-0.00193,-8.078520432,-0.052518002,12.07799506 00174619_DHBD, CC(C)(C)OC(=O)N[C@@H](COCc1ccccc1)C1(NC(=S)NS(=O)(=O)c2ccccc2Cl)COC1,1,25.43145771,-0.30801,0.01111,-8.381383314,0.302318654,13.78811266 00174976_DHBD, CC(C)(C)OC(=O)N[C@@H](COCc1ccccc1)C1(NS(=O)(=O)NCc2ccc(F)cc2)COC1,6,22.42606931,-0.33078,0.02978,-9.000986892,0.810355492,16.2365709 00175221_DHBD, CC(C)(C)OC(=O)N[C@@H](COCc1ccccc1)C1(Nc2c(NC(=O)C(Cl)(Cl)Cl)c(=O)c2=O)COC1,2,57.00695256,-0.31652,-0.00987,-8.612952328,-0.268576518,11.0367118 00175405_DHBD, CC(C)(C)OC(=O)N[C@@H](COCc1ccccc1)C1(Nc2c(NC(=O)c3cccc(F)c3)c(=O)c2=O)COC1,2,42.1685972,-0.31084,-0.01612,-8.458391576,-0.438647768,10.21706188 00175601_DHBD, CC(C)(C)OC(=O)N[C@@H](COCc1ccccc1)C1(Nc2c(NCCCN3CCCC3=O)c(=O)c2=O)COC1,2,10.39887968,-0.27844,0.02714,-7.576742216,0.738517396,15.89035077 00176088_DHBD, CC(C)(C)OC(=O)N[C@@H](COCc1ccccc1)C1(Nc2c(Nc3c(F)cc(F)cc3F)c(=O)c(=O)c2=O)COC1,5,49.63462055,-0.30014,-0.04777,-8.167229596,-1.299888578,6.066354687 00177071_DHBD, CC(C)(C)OC(=O)Nc1c(NCCCCc2c[nH]cn2)c1=O,4,8.205226378,-0.28163,0.07869,-7.663546582,2.141265066,22.65082332 00177739_DHBD, CC(C)(C)OC(=O)Nc1c(Nc2ccc(Cl)c(C(F)(F)F)c2)c1=O,4,41.29876946,-0.29712,0.01081,-8.085051168,0.294155234,13.74876946 00178814_DHBD, CC(C)(C)OC(=O)[C@H]1CC[C@H]1NC(=S)Nc1ccccc1-c1ccccc1,1,18.50362286,-0.28907,0.01692,-7.865999398,0.460416888,14.55005922 00179199_DHBD, CC(C)(C)OC(=O)[C@H]1CC[C@H]1NS(=O)(=O)Nc1ccccc1NS(=O)(=O)c1ccccc1,6,8.139071753,-0.32198,0.00718,-8.761526572,0.195377852,13.27271679 00179462_DHBD, CC(C)(C)OC(=O)[C@H]1CC[C@H]1Nc1c(NC(=O)c2ccccc2Br)c(=O)c(=O)c1=O,5,53.05929616,-0.30999,-0.05127,-8.435261886,-1.395128478,5.607350731 00179542_DHBD, CC(C)(C)OC(=O)[C@H]1CC[C@H]1Nc1c(NC2=NCCS2)c(=O)c(=O)c1=O,5,37.07938286,-0.29909,-0.03895,-8.138657626,-1.05988403,7.223044654 00179711_DHBD, CC(C)(C)OC(=O)[C@H]1CC[C@H]1Nc1c(NCCc2c[nH]cn2)c(=O)c1=O,2,8.009513516,-0.28521,0.03074,-7.760963394,0.836478436,16.36246913 00179776_DHBD, CC(C)(C)OC(=O)[C@H]1CC[C@H]1Nc1c(NC[C@@H]2CCCO2)c(=S)c1=S,3,12.69288418,-0.26902,-0.00379,-7.320410828,-0.103131206,11.83406725 00180250_DHBD, CC(C)(C)OC(=O)[C@H]1CC[C@H]1Nc1c(Nc2ccc(Br)c(C(F)(F)F)c2)c(=O)c(=O)c1=O,5,53.67743673,-0.29648,-0.04927,-8.067635872,-1.340705678,5.869638706 00180914_DHBD, CC(C)(C)S(=O)N[C@@H]1CCCC[C@@H]1NC(=O)Nc1cc(Cl)ccc1O,0,17.44248635,-0.27939,0.05179,-7.602593046,1.409278406,19.12305006 00180966_DHBD, CC(C)(C)S(=O)N[C@@H]1CCCC[C@@H]1NC(=O)Nc1ccc2oc(=O)ccc2c1,0,0.95800008,-0.2984,-0.01777,-8.11988176,-0.483546578,10.0006743 00181466_DHBD, CC(C)(C)S(=O)N[C@@H]1CCCC[C@@H]1NS(=O)(=O)NCCCl,6,54.09065171,-0.2909,0.07843,-7.91579626,2.134190102,22.61672588 00181612_DHBD, CC(C)(C)S(=O)N[C@@H]1CCCC[C@@H]1NS(=O)(=O)Nc1ccc(F)c(F)c1F,6,10.00270216,-0.32401,0.03582,-8.816765714,0.974712348,17.02868058 00182359_DHBD, CC(C)(C)S(=O)N[C@@H]1CCCC[C@@H]1Nc1c(N[C@@H]2CCCC[C@H]2N2C(=O)c3cccc4cccc(c34)C2=O)c(=O)c(=O)c1=O,5,45.16881315,-0.27854,-0.04266,-7.579463356,-1.160838324,6.736500461 00182364_DHBD, CC(C)(C)S(=O)N[C@@H]1CCCC[C@@H]1Nc1c(N[C@@H]2CCCC[C@H]2NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(=O)c1=O,2,16.12046567,-0.28637,0.00031,-7.792528618,0.008435534,12.37175759 00182446_DHBD, CC(C)(C)S(=O)N[C@@H]1CCCC[C@@H]1Nc1c(N[C@]23CCC[C@@H](CCC2)C32Oc3ccccc3O2)c1=O,4,14.35365532,-0.27183,0.05655,-7.396874862,1.53880467,19.74729544 00182660_DHBD, CC(C)(C)S(=O)N[C@@H]1CCCC[C@@H]1Nc1c(Nc2ccc(Cl)c(S(N)(=O)=O)c2O)c(=O)c1=O,2,33.2835572,-0.29685,-0.02123,-8.07770409,-0.577698022,9.546916108 00182885_DHBD, CC(C)(C)S(=O)N[C@@H]1CCCC[C@@H]1Nc1c(Nc2ccccc2C#Cc2ccccc2B(O)O)c(=S)c1=S,3,19.50120931,-0.26872,-0.01681,-7.312247408,-0.457423634,10.12657253 00183044_DHBD, CC(C)(C)Sc1ccccc1NC(=O)NC#N,0,17.45542162,-0.31722,0.01675,-8.632000308,0.45579095,14.52776474 00183117_DHBD, CC(C)(C)Sc1ccccc1NC(=O)NC1(C2CC2)CC1,0,35.21065448,-0.29791,0.03858,-8.106548174,1.049815812,17.39063799 00183207_DHBD, CC(C)(C)Sc1ccccc1NC(=O)N[C@@H](NC(=O)C(F)(F)F)c1ccccn1,0,0.687830313,-0.30513,0.00694,-8.303014482,0.188847116,13.24124223 00183384_DHBD, CC(C)(C)Sc1ccccc1NC(=O)Nc1nc(O)cc(-c2ccccc2)n1,0,35.62438311,-0.29899,0.00157,-8.135936486,0.042721898,12.53699902 00183410_DHBD, CC(C)(C)Sc1ccccc1NC(=S)NC(=O)C(C)(C)C,1,53.52539842,-0.29504,0.00806,-8.028451456,0.219323884,13.3881235 00184577_DHBD, CC(C)(C)Sc1ccccc1Nc1c(NCCO)c(=O)c(=O)c1=O,5,51.71964155,-0.28072,-0.02739,-7.638784208,-0.745320246,8.739069147 00184851_DHBD, CC(C)(C)Sc1ccccc1Nc1c(N[C@@H]2[C@@H](CC3CCCCC3)[C@H]3CC[C@]2(C)C3(C)C)c(=S)c1=S,3,15.81041864,-0.26389,-0.00736,-7.180816346,-0.200275904,11.36588321 00185812_DHBD, CC(C)(C)[C@@H](CN1CCCCC1)NC(=O)Nc1ccc(-c2ccc(I)cc2)cc1,0,20.29894075,-0.27881,0.01779,-7.586810434,0.484090806,14.66415449 00185898_DHBD, CC(C)(C)[C@@H](CN1CCCCC1)NC(=O)Nc1nc(-c2ccc(Cl)c(Cl)c2Cl)c(-n2cncn2)s1,0,19.91870396,-0.30234,0.0074,-8.227094676,0.20136436,13.30156846 00185974_DHBD, CC(C)(C)[C@@H](CN1CCCCC1)NC(=S)NC(=O)c1cccc(F)c1,1,46.24226335,-0.28431,-0.00393,-7.736473134,-0.106940802,11.81570709 00186852_DHBD, CC(C)(C)[C@@H](CN1CCCCC1)Nc1c(NC(=O)c2ccccn2)c(=S)c1=S,3,29.3826779,-0.28128,-0.03975,-7.654022592,-1.08165315,7.118129464 00187163_DHBD, CC(C)(C)[C@@H](CN1CCCCC1)Nc1c(NCc2ccc(Br)cc2)c(=O)c1=O,2,20.64098318,-0.28305,0.02292,-7.70218677,0.623685288,15.33692315 00187473_DHBD, CC(C)(C)[C@@H](CN1CCCCC1)Nc1c(Nc2c(F)cccc2F)c1=O,4,35.1063941,-0.27207,0.04229,-7.403405598,1.150770106,17.87718218 00187953_DHBD, CC(C)(C)[C@@H](CN1CCCCC1)Nc1c(Nc2ncc[nH]2)c1=O,4,12.62511731,-0.27044,0.07427,-7.359051016,2.020990678,22.07116689 00188336_DHBD, CC(C)(C)[C@@H](NC(=O)Nc1nc[nH]n1)NC(=O)OCC1c2ccccc2-c2ccccc21,0,8.329038968,-0.29306,0.01857,-7.974572884,0.505315698,14.7664468 00188362_DHBD, CC(C)(C)[C@H](NC(=O)NC#N)C(=O)N[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2,0,16.68994876,-0.34403,0.06576,-9.361537942,1.789421664,20.95513156 00188807_DHBD, CC(C)(C)[C@H](NC(=O)NC1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)C(=O)N1CCC[C@@H]1C(c1ccccc1)c1ccccc1,0,10.45149803,-0.29702,0.01872,-8.082330028,0.509397408,14.7861184 00189110_DHBD, CC(C)(C)[C@H](NC(=O)NC[C@@H]1CCC2=NN(c3ccccc3)[C]N21)C(=O)NCc1ccccc1,0,17.75602867,-0.30009,0.0372,-8.165869026,1.01226408,17.20965928 00189315_DHBD, CC(C)(C)[C@H](NC(=O)N[C@@H](c1ccc(Cl)cc1)[C@@H](NC(=O)c1ccccc1)c1ccc(Cl)cc1)C(=O)N[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2,0,37.57313587,-0.31859,0.00684,-8.669279926,0.186125976,13.22812783 00189570_DHBD, CC(C)(C)[C@H](NC(=O)Nc1c(F)c(F)c(F)c(F)c1F)C(=O)N[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2,0,22.47462389,-0.32323,0.03295,-8.795540822,0.89661563,16.65229734 00189830_DHBD, CC(C)(C)[C@H](NC(=O)Nc1ccc(Cl)c(S(N)(=O)=O)c1O)C(=O)N1CCC[C@@H]1C(c1ccccc1)c1ccccc1,0,15.46587439,-0.29764,0.01175,-8.099201096,0.31973395,13.87204481 00189878_DHBD, CC(C)(C)[C@H](NC(=O)Nc1ccc(N2CCOCC2)c(F)c1)C(=O)N1CCC[C@@H]1C(c1ccccc1)c1ccccc1,0,33.87109122,-0.2613,0.04493,-7.11033882,1.222608202,18.22340231 00190045_DHBD, CC(C)(C)[C@H](NC(=O)Nc1cccc(Cl)c1Cl)P(=O)(Oc1ccccc1)Oc1ccccc1,0,6.866563934,-0.30977,0.02753,-8.429275378,0.749129842,15.94149693 00190052_DHBD, CC(C)(C)[C@H](NC(=O)Nc1cccc(N)n1)C(=O)N1CCC[C@@H]1C(c1ccccc1)c1ccccc1,0,20.10093859,-0.27677,0.03492,-7.531299178,0.950222088,16.91065099 00190114_DHBD, CC(C)(C)[C@H](NC(=O)Nc1ccccc1/N=C/c1ccc(Cl)cc1)C(=O)N1CCC[C@@H]1c1ccccc1,0,14.59014766,-0.28252,-0.01693,-7.687764728,-0.460689002,10.11083525 00190193_DHBD, CC(C)(C)[C@H](NC(=O)Nc1ccccc1N)C(=O)NCc1ccccc1,0,1.676186127,-0.28087,0.04703,-7.642865918,1.279752142,18.49880468 00190672_DHBD, CC(C)(C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)NC(=S)Nc1ccc2c(c1)CC[C@@]21OC(=O)NC1=O,1,11.18578975,-0.29085,0.00785,-7.91443569,0.21360949,13.36058326 00190870_DHBD, CC(C)(C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)NS(=O)(=O)NC[C@@H](O)c1ccccc1,6,23.34064699,-0.30108,0.01181,-8.192808312,0.321366634,13.87991345 00191032_DHBD, CC(C)(C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)NS(=O)(=O)Nc1ccccc1,6,2.226347384,-0.29507,0.01454,-8.029267798,0.395653756,14.23793653 00191087_DHBD, CC(C)(C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)Nc1c(N/C(=N/c2ccccc2)c2ccccc2)c(=O)c1=O,2,56.5736577,-0.28594,-0.00766,-7.780827716,-0.208439324,11.32654002 00191689_DHBD, CC(C)(C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)Nc1c(NS(=O)(=O)c2ncccc2OCC(F)(F)F)c1=O,4,62.58579943,-0.29101,-0.00409,-7.918789514,-0.111294626,11.79472405 00191764_DHBD, CC(C)(C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)Nc1c(N[C@@H]2CCCC[C@H]2NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(=S)c1=S,3,9.416105347,-0.27068,-0.00768,-7.365581752,-0.208983552,11.32391714 00192016_DHBD, CC(C)(C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)Nc1c(Nc2cc[n+]([O-])cc2)c(=S)c1=S,3,16.14066406,-0.2744,-0.02911,-7.46680816,-0.792123854,8.513501489 00192770_DHBD, CC(C)(C)[C@H](NC(=S)NC(=O)c1cccc(F)c1)C(=O)N1CCC[C@@H]1c1cc2cccc3ccc4cccc1c4c32,1,36.42296074,-0.26266,-0.01294,-7.147346324,-0.352115516,10.63409976 00192945_DHBD, CC(C)(C)[C@H](NC(=S)NC=C(c1ccc(F)cc1)c1ccc(F)cc1)C(=O)N1CCC[C@@H]1c1ccccc1,1,45.79023734,-0.28115,0.01333,-7.65048511,0.362727962,14.07925231 00193328_DHBD, CC(C)(C)[C@H](NC(=S)NCc1ccccc1[N+](=O)[O-])C(=O)N1CCC[C@@H]1c1cc2cccc3ccc4cccc1c4c32,1,16.05197753,-0.26457,-0.033,-7.199320098,-0.8979762,8.003351378 00193537_DHBD, CC(C)(C)[C@H](NC(=S)N[C@H](C(=O)N[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2)C(C)(C)C)C(=O)NCc1ccccc1,1,11.50458985,-0.30398,0.02013,-8.271721372,0.547765482,14.97103142 00194035_DHBD, CC(C)(C)[C@H](NC(=S)Nc1ccc(O)cc1)C(=O)N[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2,1,24.10781838,-0.29098,0.02831,-7.917973172,0.770354734,16.04378924 00194049_DHBD, CC(C)(C)[C@H](NC(=S)Nc1ccc(S(N)(=O)=O)cc1)C(=O)N1CCC[C@@H]1C(c1ccccc1)c1ccccc1,1,33.61513644,-0.30289,0.00498,-8.242060946,0.135512772,12.98420001 00194077_DHBD, CC(C)(C)[C@H](NC(=S)Nc1ccc([N+](=O)[O-])cc1Cl)C(=O)N[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2,1,40.47114166,-0.31743,-0.0384,-8.637714702,-1.04491776,7.295173847 00194148_DHBD, CC(C)(C)[C@H](NC(=S)Nc1cccc(B(O)O)c1)C(=O)NCc1ccccc1,1,34.04726405,-0.30593,0.01232,-8.324783602,0.335244448,13.94679688 00195113_DHBD, CC(C)(C)[C@H](NS(=O)(=O)NCCCN1CCOCC1)C(=O)NCc1ccccc1,6,78.3045292,-0.301,0.04159,-8.1906314,1.131722126,17.78538139 00195207_DHBD, CC(C)(C)[C@H](NS(=O)(=O)NCCc1c[nH]c2ccccc12)C(=O)N1CCC[C@@H]1c1cc2cccc3ccc4cccc1c4c32,6,24.96027701,-0.26889,-0.00931,-7.316873346,-0.253338134,11.11015244 00195263_DHBD, CC(C)(C)[C@H](NS(=O)(=O)NCN1CCCCC1)C(=O)NCc1ccccc1,6,2.701832112,-0.29284,0.03507,-7.968586376,0.954303798,16.93032259 00195279_DHBD, CC(C)(C)[C@H](NS(=O)(=O)NC[C@@H](O)c1ccccc1)C(=O)N1CCC[C@@H]1c1cc2cccc3ccc4cccc1c4c32,6,80.37127474,-0.27102,-0.01181,-7.374833628,-0.321366634,10.78229247 00195327_DHBD, CC(C)(C)[C@H](NS(=O)(=O)NCc1c(F)c(F)c(F)c(F)c1F)C(=O)N1CCC[C@@H]1c1cc2cccc3ccc4cccc1c4c32,6,70.29190121,-0.2764,-0.01853,-7.52123096,-0.504227242,9.901004874 00195631_DHBD, CC(C)(C)[C@H](NS(=O)(=O)N[C@H]1CCCC[C@H]1NS(=O)C(C)(C)C)C(=O)NCc1ccccc1,6,38.70526152,-0.30312,0.03649,-8.248319568,0.992943986,17.11654705 00195720_DHBD, CC(C)(C)[C@H](NS(=O)(=O)Nc1c(-c2ccccc2)cccc1-c1ccccc1)C(=O)N1CCC[C@@H]1c1ccccc1,6,2.920701979,-0.29789,0.01436,-8.106003946,0.390755704,14.21433061 00195829_DHBD, CC(C)(C)[C@H](NS(=O)(=O)Nc1cc(CN2CCCC2)c(O)c(CN2CCCC2)c1)C(=O)NCc1ccccc1,6,11.26701327,-0.27989,0.02808,-7.616198746,0.764096112,16.01362612 00196052_DHBD, CC(C)(C)[C@H](NS(=O)(=O)Nc1ccc(F)cc1)C(=O)N[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2,6,8.678836539,-0.30889,0.02279,-8.405329346,0.620147806,15.31987443 00196280_DHBD, CC(C)(C)[C@H](NS(=O)(=O)Nc1ccccc1-c1ccccc1)C(=O)N[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2,6,68.79968887,-0.3062,0.02512,-8.33213068,0.683550368,15.62543992 00196346_DHBD, CC(C)(C)[C@H](NS(=O)(=O)Nc1ccccc1C#Cc1ccccc1/C([O-])=C/C(=O)c1ccccc1)C(=O)N[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2,6,9.56193491,-0.30648,-0.02799,-8.339749872,-0.761647086,8.660382755 00196423_DHBD, CC(C)(C)[C@H](NS(=O)(=O)Nc1cccs1)C(=O)NCc1ccccc1,6,12.50804558,-0.30985,0.03091,-8.43145229,0.841104374,16.3847636 00196598_DHBD, CC(C)(C)[C@H](Nc1c(N/C(=N/c2ccccc2)c2ccccc2)c(=O)c1=O)C(=O)N[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2,2,36.12280429,-0.28629,-0.00083,-7.790351706,-0.022585462,12.22225345 00196778_DHBD, CC(C)(C)[C@H](Nc1c(NC(=O)C23C[C@H]4C[C@@H](C2)C[C@@H](C3)C4)c1=O)C(=O)N[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2,4,48.86328586,-0.28808,0.06179,-7.839060112,1.681392406,20.43448993 00196854_DHBD, CC(C)(C)[C@H](Nc1c(NC(=O)CCCBr)c(=O)c(=O)c1=O)C(=O)N1CCC[C@@H]1c1ccccc1,5,34.88313263,-0.30647,-0.04662,-8.339477758,-1.268595468,6.217170272 00196915_DHBD, CC(C)(C)[C@H](Nc1c(NC(=O)CCCl)c(=S)c1=S)C(=O)NCc1ccccc1,3,23.64506489,-0.28363,-0.03231,-7.717969382,-0.879200334,8.09384073 00197837_DHBD, CC(C)(C)[C@H](Nc1c(NC(=O)c2cccc([N+](=O)[O-])c2)c(=O)c(=O)c1=O)P(=O)(Oc1ccccc1)Oc1ccccc1,5,36.34432531,-0.31806,-0.05797,-8.654857884,-1.577444858,4.728686017 00199058_DHBD, CC(C)(C)[C@H](Nc1c(NCCN)c(=O)c(=O)c1=O)C(=O)N1CCC[C@@H]1c1ccccc1,5,43.38938061,-0.28479,-0.02939,-7.749534606,-0.799743046,8.476781172 00199168_DHBD, CC(C)(C)[C@H](Nc1c(NCCNCc2ccccn2)c(=S)c1=S)C(=O)N[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2,3,3.687881171,-0.25874,0.00502,-7.040677636,0.136601228,12.98944577 00199225_DHBD, CC(C)(C)[C@H](Nc1c(NCCSCc2[nH]cnc2Br)c(=O)c(=O)c1=O)C(=O)N1CCC[C@@H]1c1cc2cccc3ccc4cccc1c4c32,5,23.8543587,-0.27804,-0.03069,-7.565857656,-0.835117866,8.306293989 00199354_DHBD, CC(C)(C)[C@H](Nc1c(NCCc2ccc(Br)s2)c(=O)c1=O)C(=O)N[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2,2,18.42103257,-0.29047,0.01688,-7.904095358,0.459328432,14.54481346 00199436_DHBD, CC(C)(C)[C@H](Nc1c(NCCc2ccccc2)c1=O)C(=O)N1CCC[C@@H]1c1ccccc1,4,9.318395506,-0.28417,0.04984,-7.732663538,1.356216176,18.86731928 00199596_DHBD, CC(C)(C)[C@H](Nc1c(NC[C@@H](O)c2ccccc2)c(=S)c1=S)C(=O)N1CCC[C@@H]1C(c1ccccc1)c1ccccc1,3,0.964001252,-0.26779,-0.00548,-7.286940806,-0.149118472,11.61243391 00199670_DHBD, CC(C)(C)[C@H](Nc1c(NC[C@@H]2CCCN2)c(=S)c1=S)C(=O)N1CCC[C@@H]1c1ccccc1,3,4.812808858,-0.27286,-0.01018,-7.424902604,-0.277012052,10.99605717 00200685_DHBD, CC(C)(C)[C@H](Nc1c(N[C@@H]2CCCC[C@H]2n2cncc2-c2ccccc2)c1=O)C(=O)NCc1ccccc1,4,24.34296426,-0.28673,0.02147,-7.802324722,0.584228758,15.14676436 00201373_DHBD, CC(C)(C)[C@H](Nc1c(Nc2c(Cl)c(Cl)cc(Cl)c2Cl)c(=O)c(=O)c1=O)C(=O)N1CCC[C@@H]1c1cc2cccc3ccc4cccc1c4c32,5,63.5051663,-0.26819,-0.05139,-7.297825366,-1.398393846,5.591613453 00201674_DHBD, CC(C)(C)[C@H](Nc1c(Nc2cc(-c3ccccn3)[nH]n2)c(=S)c1=S)C(=O)N1CCC[C@@H]1c1ccccc1,3,6.222741343,-0.26875,-0.0145,-7.31306375,-0.3945653,10.42951514 00201745_DHBD, CC(C)(C)[C@H](Nc1c(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(=S)c1=S)C(=O)N1CCC[C@@H]1c1cc2cccc3ccc4cccc1c4c32,3,26.16498573,-0.27449,-0.03061,-7.469257186,-0.832940954,8.316785508 00201887_DHBD, CC(C)(C)[C@H](Nc1c(Nc2cc(Cl)cc(Cl)c2Cl)c(=O)c1=O)P(=O)(Oc1ccccc1)Oc1ccccc1,2,24.7512668,-0.29554,0.00146,-8.042057156,0.039728644,12.52257318 00201969_DHBD, CC(C)(C)[C@H](Nc1c(Nc2cc(F)c(F)c(F)c2F)c1=O)C(=O)NCc1ccccc1,4,1.208046155,-0.29461,0.0021,-8.016750554,0.05714394,12.60650533 00202042_DHBD, CC(C)(C)[C@H](Nc1c(Nc2cc3ccc(O)cc3oc2=O)c1=O)C(=O)N[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2,4,2.338180498,-0.27534,-0.02741,-7.492386876,-0.745864474,8.736446267 00202049_DHBD, CC(C)(C)[C@H](Nc1c(Nc2cc3cccnc3c3ncccc23)c(=O)c(=O)c1=O)P(=O)(Oc1ccccc1)Oc1ccccc1,5,18.30389541,-0.29285,-0.0285,-7.96885849,-0.7755249,8.593499321 00202130_DHBD, CC(C)(C)[C@H](Nc1c(Nc2ccc(-c3ccc(I)cc3)cc2)c(=S)c1=S)C(=O)N1CCC[C@@H]1c1ccccc1,3,3.942447181,-0.26438,-0.01693,-7.194149932,-0.460689002,10.11083525 00202256_DHBD, CC(C)(C)[C@H](Nc1c(Nc2ccc(Br)cc2)c1=O)C(=O)N1CCC[C@@H]1c1ccccc1,4,13.69064831,-0.28155,0.03244,-7.66136967,0.882737816,16.5854139 00202558_DHBD, CC(C)(C)[C@H](Nc1c(Nc2ccc(Cl)cc2)c(=O)c1=O)C(=O)N[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2,2,19.94179196,-0.28528,-0.00031,-7.762868192,-0.008435534,12.29044832 00202730_DHBD, CC(C)(C)[C@H](Nc1c(Nc2ccc(N3CCOCC3)cc2)c(=S)c1=S)C(=O)N1CCC[C@@H]1c1ccccc1,3,15.71583568,-0.25262,-0.01058,-6.874143868,-0.287896612,10.94359957 00202876_DHBD, CC(C)(C)[C@H](Nc1c(Nc2ccc(Oc3ccc(C(F)(F)F)cc3Cl)cc2F)c(=S)c1=S)C(=O)N[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2,3,0.996919926,-0.27435,-0.01675,-7.46544759,-0.45579095,10.13444117 00203037_DHBD, CC(C)(C)[C@H](Nc1c(Nc2ccc3c(c2)CC[C@@]32OC(=O)NC2=O)c(=O)c1=O)C(=O)NCc1ccccc1,2,11.22188628,-0.2795,0.00682,-7.6055863,0.185581748,13.22550495 00203151_DHBD, CC(C)(C)[C@H](Nc1c(Nc2ccc3cccnc3c2O)c(=O)c(=O)c1=O)C(=O)NCc1ccccc1,5,62.60589489,-0.28272,-0.0422,-7.693207008,-1.14832108,6.796826696 00203223_DHBD, CC(C)(C)[C@H](Nc1c(Nc2cccc(/N=N/c3cc(C(=O)N4CCCC4)cc(C(=O)N4CCCC4)c3)c2)c(=O)c(=O)c1=O)C(=O)NCc1ccccc1,5,38.38283984,-0.28825,-0.0455,-7.84368605,-1.2381187,6.364051538 00203656_DHBD, CC(C)(C)[C@H](Nc1c(Nc2ccccc2/N=C/c2ccc([N+](=O)[O-])cc2)c(=O)c(=O)c1=O)C(=O)N[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2,5,51.13729552,-0.28608,-0.05795,-7.784637312,-1.57690063,4.731308896 00203983_DHBD, CC(C)(C)[C@H](Nc1c(Nc2ccccc2NC(=O)c2cccc(N)c2)c1=O)C(=O)N1CCC[C@@H]1c1cc2cccc3ccc4cccc1c4c32,4,40.71501737,-0.25796,0.0002,-7.019452744,0.00544228,12.35733176 00204110_DHBD, CC(C)(C)[C@H](Nc1c(Nc2cccnc2Cl)c(=O)c(=O)c1=O)C(=O)N1CCC[C@@H]1c1ccccc1,5,41.34975179,-0.29651,-0.04789,-8.068452214,-1.303153946,6.050617408 00204297_DHBD, CC(C)(C)[C@H](Nc1c(Nc2nc(=O)n(Cc3ccccc3)c(=O)[nH]2)c1=O)C(=O)NCc1ccccc1,4,36.15949329,-0.31678,0.01479,-8.620027292,0.402456606,14.27072253 00204356_DHBD, CC(C)(C)[C@H](Nc1c(Nc2nc3ccccc3[nH]2)c(=O)c1=O)C(=O)N1CCC[C@@H]1c1ccccc1,2,3.557574456,-0.28179,0.01191,-7.667900406,0.324087774,13.89302785 00204399_DHBD, CC(C)(C)[C@H](Nc1c(Nc2nc3nc(N)ncc3cc2-c2c(Cl)cccc2Cl)c(=O)c(=O)c1=O)C(=O)NCc1ccccc1,5,61.57407389,-0.29502,-0.05214,-8.027907228,-1.418802396,5.493255462 00204446_DHBD, CC(C)(C)[C@H](Nc1c(Nc2ncc([N+](=O)[O-])s2)c(=O)c(=O)c1=O)C(=O)N1CCC[C@@H]1c1ccccc1,5,75.79897719,-0.30946,-0.05055,-8.420839844,-1.37553627,5.701774402 00205834_DHBD, CC(C)(C)c1c[nH]c(NS(=O)(=O)Nc2nc(-c3ccccc3)cs2)n1,6,6.67171981,-0.29029,0.01029,-7.899197306,0.280005306,13.68057459 00206428_DHBD, CC(C)(C)c1c[nH]c(Nc2c(NCc3ccc4oc(=O)ccc4c3)c(=O)c(=O)c2=O)n1,5,38.71944388,-0.28228,-0.05534,-7.681233992,-1.505878876,5.073594703 00206682_DHBD, CC(C)(C)c1c[nH]c(Nc2c(Nc3c(Cl)c(Cl)cc(Cl)c3Cl)c(=S)c2=S)n1,3,29.13551903,-0.27571,-0.03559,-7.502455094,-0.968453726,7.663688451 00206886_DHBD, CC(C)(C)c1c[nH]c(Nc2c(Nc3ccc(Cl)c([N+](=O)[O-])c3)c(=S)c2=S)n1,3,23.55895317,-0.28145,-0.04722,-7.65864853,-1.284922308,6.13848388 00207008_DHBD, CC(C)(C)c1c[nH]c(Nc2c(Nc3cccc(B(O)O)c3)c(=O)c(=O)c2=O)n1,5,66.5911016,-0.29108,-0.03598,-7.920694312,-0.979066172,7.612542296 00207051_DHBD, CC(C)(C)c1c[nH]c(Nc2c(Nc3ccccc3)c2=O)n1,4,0.080360941,-0.27084,0.03763,-7.369935576,1.023964982,17.2660512 00207204_DHBD, CC(C)(C)c1c[nH]c(Nc2c(Nc3nc[nH]n3)c(=O)c(=O)c2=O)n1,5,48.29040254,-0.27868,-0.05176,-7.583272952,-1.408462064,5.543090177 00207528_DHBD, CC(C)(C)c1cc(/C=N/[C@@H]2CCCC[C@H]2NC(=O)Nc2ccc(F)c(Cl)c2)c(O)c(C(C)(C)C)c1,0,16.64615789,-0.29745,0.01169,-8.09403093,0.318101266,13.86417617 00207639_DHBD, CC(C)(C)c1cc(/C=N/[C@@H]2CCCC[C@H]2NC(=S)NC(=O)CS)c(O)c(C(C)(C)C)c1,1,33.77044454,-0.28922,-0.00175,-7.870081108,-0.04761995,12.10160098 00207811_DHBD, CC(C)(C)c1cc(/C=N/[C@@H]2CCCC[C@H]2NC(=S)N[C@H]2CCCc3ccccc32)c(O)c(C(C)(C)C)c1,1,6.09094167,-0.27797,0.02538,-7.563952858,0.690625332,15.65953735 00208050_DHBD, CC(C)(C)c1cc(/C=N/[C@@H]2CCCC[C@H]2NS(=O)(=O)NC2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)c(O)c(C(C)(C)C)c1,6,54.22090853,-0.29447,0.0097,-8.012940958,0.26395058,13.60319963 00208282_DHBD, CC(C)(C)c1cc(/C=N/[C@@H]2CCCC[C@H]2NS(=O)(=O)Nc2ccccc2B2OC(C)(C)C(C)(C)O2)c(O)c(C(C)(C)C)c1,6,9.704623583,-0.29056,0.01471,-7.906544384,0.400279694,14.26023101 00208585_DHBD, CC(C)(C)c1cc(/C=N/[C@@H]2CCCC[C@H]2Nc2c(NC(CO)(CO)CO)c(=S)c2=S)c(O)c(C(C)(C)C)c1,3,9.760094952,-0.27656,-0.01717,-7.525584784,-0.467219738,10.0793607 00208750_DHBD, CC(C)(C)c1cc(/C=N/[C@@H]2CCCC[C@H]2Nc2c(NCCN3CCN/C3=N\C(=O)c3ccc(Cl)cc3)c2=O)c(O)c(C(C)(C)C)c1,4,26.58583299,-0.28688,-0.00081,-7.806406432,-0.022041234,12.22487633 00208860_DHBD, CC(C)(C)c1cc(/C=N/[C@@H]2CCCC[C@H]2Nc2c(NCc3c(F)c(F)c(F)c(F)c3F)c(=O)c2=O)c(O)c(C(C)(C)C)c1,2,18.86613538,-0.28305,0.00772,-7.70218677,0.210072008,13.34353454 00208910_DHBD, CC(C)(C)c1cc(/C=N/[C@@H]2CCCC[C@H]2Nc2c(NCc3ccco3)c2=O)c(O)c(C(C)(C)C)c1,4,7.652669024,-0.28099,0.00405,-7.646131286,0.11020617,12.86223611 00209025_DHBD, CC(C)(C)c1cc(/C=N/[C@@H]2CCCC[C@H]2Nc2c(N[C@@H]3CCc4ccccc43)c(=S)c2=S)c(O)c(C(C)(C)C)c1,3,9.321240625,-0.26819,-0.00723,-7.297825366,-0.196738422,11.38293193 00209090_DHBD, CC(C)(C)c1cc(/C=N/[C@@H]2CCCC[C@H]2Nc2c(N[C@H]3CCCc4ccccc43)c2=O)c(O)c(C(C)(C)C)c1,4,12.13249029,-0.26659,0.01989,-7.254287126,0.541234746,14.93955686 00209653_DHBD, CC(C)(C)c1cc(/C=N/[C@@H]2CCCC[C@H]2Nc2c(Nc3nc(C(C)(C)C)c[nH]3)c(=S)c2=S)c(O)c(C(C)(C)C)c1,3,7.384681644,-0.27009,-0.02696,-7.349527026,-0.733619344,8.795461061 00209661_DHBD, CC(C)(C)c1cc(/C=N/[C@@H]2CCCC[C@H]2Nc2c(Nc3nc4c(Cl)cccc4s3)c(=S)c2=S)c(O)c(C(C)(C)C)c1,3,36.05745187,-0.27752,-0.03059,-7.551707728,-0.832396726,8.319408388 00210206_DHBD, CC(C)(C)c1cc(CNC(=S)NCCc2ccccc2)cc(C(C)(C)C)c1O,1,24.33191356,-0.28147,0.04757,-7.659192758,1.294446298,18.56962243 00210543_DHBD, CC(C)(C)c1cc(CNS(=O)(=O)NCCN2CCOCC2)cc(C(C)(C)C)c1O,6,9.30441635,-0.29128,0.05765,-7.926136592,1.56873721,19.89155382 00210571_DHBD, CC(C)(C)c1cc(CNS(=O)(=O)NCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O,6,32.0652613,-0.29188,0.05277,-7.942463432,1.435945578,19.25157117 00210600_DHBD, CC(C)(C)c1cc(CNS(=O)(=O)N[C@@H](c2ccccc2)P(=O)(Oc2ccccc2)Oc2ccccc2)cc(C(C)(C)C)c1O,6,85.13822102,-0.29684,0.02394,-8.077431976,0.651440916,15.47069001 00210747_DHBD, CC(C)(C)c1cc(CNS(=O)(=O)Nc2ccccc2C#Cc2ccccc2C(=O)CC(=O)c2ccccc2)cc(C(C)(C)C)c1O,6,11.14896227,-0.28707,-0.02408,-7.811576598,-0.655250512,9.173155745 00210751_DHBD, CC(C)(C)c1cc(CNS(=O)(=O)Nc2ccccc2NC(=O)c2cccc(N)c2)cc(C(C)(C)C)c1O,6,27.35046318,-0.28811,0.01303,-7.839876454,0.354564542,14.03990911 00210935_DHBD, CC(C)(C)c1cc(CNc2c(NC(=O)c3ccc(-c4ccc(Cl)cc4C(F)(F)F)o3)c(=O)c2=O)cc(C(C)(C)C)c1O,2,2.034621168,-0.29491,-0.0337,-8.024913974,-0.91702418,7.911550587 00211090_DHBD, CC(C)(C)c1cc(CNc2c(NC3CCN(c4ncc(C(F)(F)F)cc4Cl)CC3)c(=O)c(=O)c2=O)cc(C(C)(C)C)c1O,5,48.54501879,-0.29028,-0.0313,-7.898925192,-0.85171682,8.226296157 00211110_DHBD, CC(C)(C)c1cc(CNc2c(NC=O)c(=O)c(=O)c2=O)cc(C(C)(C)C)c1O,5,43.18475923,-0.30666,-0.05158,-8.344647924,-1.403564012,5.566696095 00211192_DHBD, CC(C)(C)c1cc(CNc2c(NCCCn3ccnc3)c(=S)c2=S)cc(C(C)(C)C)c1O,3,5.919264591,-0.27891,-0.01647,-7.589531574,-0.448171758,10.17116149 00211256_DHBD, CC(C)(C)c1cc(CNc2c(NCCc3ccc(O)cc3)c(=S)c2=S)cc(C(C)(C)C)c1O,3,5.532378377,-0.26746,-0.00376,-7.277961044,-0.102314864,11.83800157 00211534_DHBD, CC(C)(C)c1cc(CNc2c(N[C@H](c3ccccc3)[C@H](N)c3ccccc3)c(=O)c(=O)c2=O)cc(C(C)(C)C)c1O,5,39.23040206,-0.28463,-0.02511,-7.745180782,-0.683278254,9.038077438 00211542_DHBD, CC(C)(C)c1cc(CNc2c(N[C@H]3CCCc4ccccc43)c(=O)c(=O)c2=O)cc(C(C)(C)C)c1O,5,18.17348419,-0.28706,-0.02771,-7.811304484,-0.754027894,8.697103071 00211675_DHBD, CC(C)(C)c1cc(CNc2c(Nc3cc(Cl)c(F)c(Cl)c3F)c(=O)c2=O)cc(C(C)(C)C)c1O,2,10.67653847,-0.29016,0.00399,-7.895659824,0.108573486,12.85436747 00211740_DHBD, CC(C)(C)c1cc(CNc2c(Nc3ccc(-c4cn(Cc5ccccn5)nn4)cc3)c(=S)c2=S)cc(C(C)(C)C)c1O,3,17.09972713,-0.26789,-0.01503,-7.289661946,-0.408987342,10.36000883 00211781_DHBD, CC(C)(C)c1cc(CNc2c(Nc3ccc(C(=O)O)cc3)c2=O)cc(C(C)(C)C)c1O,4,18.17782096,-0.28636,0.00748,-7.792256504,0.203541272,13.31205998 00211868_DHBD, CC(C)(C)c1cc(CNc2c(Nc3ccc(S(N)(=O)=O)cc3Br)c(=S)c2=S)cc(C(C)(C)C)c1O,3,17.86791402,-0.27761,-0.0254,-7.554156754,-0.69116956,9.000045682 00212320_DHBD, CC(C)(C)c1cc(NC(=O)NC(c2ccccc2)(c2ccccc2)[C@@H]2CCCN2Cc2ccccc2)n(-c2ccccc2)n1,0,22.784976,-0.29822,0.03697,-8.114983708,1.006005458,17.17949617 00212347_DHBD, CC(C)(C)c1cc(NC(=O)NCC(=O)NCC(=O)O)n(-c2ccccn2)n1,0,8.715591844,-0.29291,0.02128,-7.970491174,0.579058592,15.12184701 00212439_DHBD, CC(C)(C)c1cc(NC(=O)NC[C@@H]2CCCN2)n(-c2ccccn2)n1,0,12.80031847,-0.29109,0.01388,-7.920966426,0.377694232,14.1513815 00212530_DHBD, CC(C)(C)c1cc(NC(=O)N[C@@H]2[C@@H](CC3CCCCC3)[C@H]3CC[C@]2(C)C3(C)C)n(-c2ccccc2)n1,0,40.8977768,-0.29613,0.04178,-8.058111882,1.136892292,17.81029875 00212688_DHBD, CC(C)(C)c1cc(NC(=O)Nc2ccc(CCO)cc2)n(-c2ccccn2)n1,0,0.248654704,-0.28269,0.0102,-7.692390666,0.27755628,13.66877163 00212813_DHBD, CC(C)(C)c1cc(NC(=O)Nc2ccccc2NC(=O)c2cccc(N)c2)n(-c2ccccc2)n1,0,10.2015433,-0.28374,0.01719,-7.720962636,0.467763966,14.5854681 00212955_DHBD, CC(C)(C)c1cc(NC(=S)NC(=O)c2cc3ccccc3oc2=O)n(-c2ccccc2)n1,1,40.50509928,-0.28932,-0.04907,-7.872802248,-1.335263398,5.895867503 00212965_DHBD, CC(C)(C)c1cc(NC(=S)NC(=O)c2ccc(CCl)cc2)n(-c2ccccc2)n1,1,40.87132245,-0.29858,-0.01679,-8.124779812,-0.456879406,10.12919541 00213171_DHBD, CC(C)(C)c1cc(NC(=S)NCc2ccccc2[N+](=O)[O-])n(-c2ccccc2)n1,1,20.65570078,-0.29366,-0.03858,-7.990899724,-1.049815812,7.271567929 00213526_DHBD, CC(C)(C)c1cc(NC(=S)Nc2cccnc2Cl)n(-c2ccccc2)n1,1,38.02644264,-0.29905,-0.00122,-8.13756917,-0.033197908,12.17110729 00213597_DHBD, CC(C)(C)c1cc(NS(=O)(=O)NC(=O)C(c2ccccc2)c2ccccc2)n(-c2ccccn2)n1,6,19.3956249,-0.30765,0.02802,-8.37158721,0.762463428,16.00575748 00213639_DHBD, CC(C)(C)c1cc(NS(=O)(=O)NC(=O)[C@@H]2[C@H](/C=C(\Cl)C(F)(F)F)C2(C)C)n(-c2ccccn2)n1,6,70.10975109,-0.32766,0.00697,-8.916087324,0.189663458,13.24517655 00213655_DHBD, CC(C)(C)c1cc(NS(=O)(=O)NC(=O)c2cc(F)c(F)c(F)c2F)n(-c2ccccn2)n1,6,5.873189923,-0.31847,-0.02396,-8.666014558,-0.651985144,9.188893023 00213834_DHBD, CC(C)(C)c1cc(NS(=O)(=O)NC[C@@H](O)c2ccccc2)n(-c2ccccc2)n1,6,110.9346267,-0.31634,0.02458,-8.608054276,0.668856212,15.55462216 00214070_DHBD, CC(C)(C)c1cc(NS(=O)(=O)Nc2ccc(Br)c(C(F)(F)F)c2)n(-c2ccccn2)n1,6,1.794048897,-0.30968,0.01223,-8.426826352,0.332795422,13.93499392 00214518_DHBD, CC(C)(C)c1cc(Nc2c(NC(=O)[C@H]3CCC(=O)N3)c(=O)c(=O)c2=O)n(-c2ccccn2)n1,5,65.61407497,-0.30435,-0.05654,-8.28178959,-1.538532556,4.916221918 00214582_DHBD, CC(C)(C)c1cc(Nc2c(NC(=O)c3ccc(-c4ccc(Cl)cc4C(F)(F)F)o3)c(=O)c(=O)c2=O)n(-c2ccccn2)n1,5,31.82291658,-0.312,-0.05061,-8.4899568,-1.377168954,5.693905763 00214748_DHBD, CC(C)(C)c1cc(Nc2c(NC(=O)c3ccccc3F)c2=O)n(-c2ccccn2)n1,4,3.658130054,-0.28503,-0.01458,-7.756065342,-0.396742212,10.41902362 00214921_DHBD, CC(C)(C)c1cc(Nc2c(NC=C(c3ccc(F)cc3)c3ccc(F)cc3)c(=S)c2=S)n(-c2ccccc2)n1,3,35.80594731,-0.27253,-0.02354,-7.415922842,-0.640556356,9.243973498 00214992_DHBD, CC(C)(C)c1cc(Nc2c(NCCC(=O)NCc3ccccc3)c(=O)c2=O)n(-c2ccccn2)n1,2,18.77655259,-0.2753,0.01174,-7.49129842,0.319461836,13.87073337 00215069_DHBD, CC(C)(C)c1cc(Nc2c(NCCCP(C)(C)=O)c(=O)c(=O)c2=O)n(-c2ccccc2)n1,5,38.5929766,-0.29524,-0.04987,-8.033893736,-1.357032518,5.790952313 00215352_DHBD, CC(C)(C)c1cc(Nc2c(NCc3c(F)c(F)c(F)c(F)c3F)c(=O)c2=O)n(-c2ccccn2)n1,2,31.38895026,-0.29659,0.01012,-8.070629126,0.275379368,13.65828011 00215671_DHBD, CC(C)(C)c1cc(Nc2c(N[C@@H]3CCc4ccccc43)c(=O)c2=O)n(-c2ccccc2)n1,2,23.13194434,-0.28601,0.02325,-7.782732514,0.63266505,15.38020066 00215800_DHBD, CC(C)(C)c1cc(Nc2c(N[C@H]3CCCc4ccccc43)c(=O)c2=O)n(-c2ccccn2)n1,2,14.94048718,-0.27728,0.0031,-7.545176992,0.08435534,12.73764932 00215861_DHBD, CC(C)(C)c1cc(Nc2c(N[C@]34CCC[C@@H](CCC3)C43Oc4ccccc4O3)c(=O)c(=O)c2=O)n(-c2ccccc2)n1,5,45.5910851,-0.28799,-0.03216,-7.836611086,-0.875118624,8.113512328 00216031_DHBD, CC(C)(C)c1cc(Nc2c(Nc3cc(-c4ccccn4)cc(-c4ccccn4)c3)c(=O)c2=O)n(-c2ccccc2)n1,2,17.97526347,-0.27917,-0.00292,-7.596606538,-0.079457288,11.94816252 00216228_DHBD, CC(C)(C)c1cc(Nc2c(Nc3ccc(Br)c(C(F)(F)F)c3)c(=O)c2=O)n(-c2ccccn2)n1,2,18.22317011,-0.29008,-0.01358,-7.893482912,-0.369530812,10.55016761 00216801_DHBD, CC(C)(C)c1cc(Nc2c(Nc3ccccc3N)c(=O)c(=O)c2=O)n(-c2ccccc2)n1,5,47.01501045,-0.27741,-0.04117,-7.548714474,-1.120293338,6.931905002 00217056_DHBD, CC(C)(C)c1cc(Nc2c(Nc3nnc(C(F)(F)F)s3)c2=O)n(-c2ccccn2)n1,4,40.17925103,-0.30503,-0.00276,-8.300293342,-0.075103464,11.96914555 00217285_DHBD, CC(C)(C)c1cc2c(c(NC(=O)N[C@H]3[C@H]4C[C@@H]5C[C@H](C4)C[C@H]3C5)c1)O[C@](C(=O)Nc1ccccn1)(c1ccccc1)CC2,0,16.96805784,-0.26863,0.02124,-7.309798382,0.577970136,15.11660125 00217520_DHBD, CC(C)(C)c1cc2c(c(NC(=S)NC3c4ccccc4C=Cc4ccccc43)c1)O[C@](C(=O)Nc1ccccn1)(c1ccccc1)CC2,1,4.008090459,-0.27725,-0.01121,-7.54436065,-0.305039794,10.86097886 00217534_DHBD, CC(C)(C)c1cc2c(c(NC(=S)NCCC3=CCCCC3)c1)O[C@](C(=O)Nc1ccccn1)(c1ccccc1)CC2,1,2.698573386,-0.28183,0.01478,-7.668988862,0.402184492,14.26941109 00217770_DHBD, CC(C)(C)c1cc2c(c(NC(=S)Nc3nc(-c4ccc(Cl)c(Cl)c4Cl)c(-n4cncn4)s3)c1)O[C@](C(=O)Nc1ccccn1)(c1ccccc1)CC2,1,11.49963877,-0.2948,-0.00901,-8.02192072,-0.245174714,11.14949563 00217776_DHBD, CC(C)(C)c1cc2c(c(NC(=S)Nc3nc(O)cc(-c4ccccc4)n3)c1)O[C@](C(=O)Nc1ccccn1)(c1ccccc1)CC2,1,65.32466493,-0.27533,-0.00622,-7.492114762,-0.169254908,11.51538736 00217839_DHBD, CC(C)(C)c1cc2c(c(NS(=O)(=O)NC(=O)c3ccc(Cl)cc3)c1)O[C@](C(=O)Nc1ccccn1)(c1ccccc1)CC2,6,55.73079457,-0.30611,0.00417,-8.329681654,0.113471538,12.87797338 00217979_DHBD, CC(C)(C)c1cc2c(c(NS(=O)(=O)N[C@H](C(=O)N[C@]34C[C@H]5C[C@H](C[C@H](C5)C3)C4)C(C)(C)C)c1)O[C@](C(=O)Nc1ccccn1)(c1ccccc1)CC2,6,21.79184939,-0.29053,0.00295,-7.905728042,0.08027363,12.71797772 00217986_DHBD, CC(C)(C)c1cc2c(c(NS(=O)(=O)N[C@H]3CCCC[C@H]3NS(=O)C(C)(C)C)c1)O[C@](C(=O)Nc1ccccn1)(c1ccccc1)CC2,6,60.56599084,-0.30171,0.03335,-8.209951494,0.90750019,16.70475493 00218692_DHBD, CC(C)(C)c1cc2c(c(Nc3c(NCc4cc(C(F)(F)F)cc(C(F)(F)F)c4)c(=O)c3=O)c1)O[C@](C(=O)Nc1ccccn1)(c1ccccc1)CC2,2,4.788108749,-0.29313,-0.007,-7.976477682,-0.1904798,11.41309505 00219263_DHBD, CC(C)(C)c1cc2c(c(Nc3c(Nc4ccc([N+](=O)[O-])cn4)c(=O)c(=O)c3=O)c1)O[C@](C(=O)Nc1ccccn1)(c1ccccc1)CC2,5,66.07422219,-0.28236,-0.05444,-7.683410904,-1.481388616,5.191624292 00219951_DHBD, CC(C)(C)c1ccc(C(=O)NC(=S)NC(=O)[C@H]2CC2(C)C)cc1,1,38.98245964,-0.30787,-0.01605,-8.377573718,-0.43674297,10.22624196 00220010_DHBD, CC(C)(C)c1ccc(C(=O)NC(=S)NCC(N)=O)cc1,1,34.85317118,-0.28895,0.00623,-7.86273403,0.169527022,13.14813 00220136_DHBD, CC(C)(C)c1ccc(C(=O)NC(=S)Nc2c(F)cc(F)cc2Br)cc1,1,52.77288439,-0.30209,-0.01143,-8.220291826,-0.311026302,10.83212718 00220161_DHBD, CC(C)(C)c1ccc(C(=O)NC(=S)Nc2cc3ccc(O)cc3oc2=O)cc1,1,44.13170711,-0.28443,-0.02321,-7.739738502,-0.631576594,9.287251014 00221366_DHBD, CC(C)(C)c1ccc(C(=O)Nc2c(N[C@H](C(=O)NCc3ccccc3)C(C)(C)C)c2=O)cc1,4,3.69558979,-0.28791,0.00981,-7.834434174,0.266943834,13.61762547 00221925_DHBD, CC(C)(C)c1ccc(C(=O)Nc2c(Nc3ccccc3NS(=O)(=O)c3ccccc3)c(=S)c2=S)cc1,3,43.41517209,-0.2827,-0.03278,-7.69266278,-0.891989692,8.032203056 00221938_DHBD, CC(C)(C)c1ccc(C(=O)Nc2c(Nc3ccccn3)c2=O)cc1,4,12.76047891,-0.29249,-0.0062,-7.959062386,-0.16871068,11.51801024 00222130_DHBD, CC(C)(C)c1ccc(NC(=O)NC2(C3CC3)CC2)c(C#Cc2ccccn2)c1,0,31.55207385,-0.28106,-0.00831,-7.648036084,-0.226126734,11.24129642 00222195_DHBD, CC(C)(C)c1ccc(NC(=O)NCc2cc3ccccc3c(-c3c(O)ccc4ccccc34)c2O)c(C#Cc2ccccn2)c1,0,5.023782178,-0.28454,-0.01278,-7.742731756,-0.347761692,10.6550828 00222234_DHBD, CC(C)(C)c1ccc(NC(=O)N[C@@H]2[C@@H](CC3CCCCC3)[C@H]3CC[C@]2(C)C3(C)C)c(C#Cc2ccccn2)c1,0,7.931599705,-0.28098,-0.01573,-7.645859172,-0.428035322,10.26820804 00222243_DHBD, CC(C)(C)c1ccc(NC(=O)N[C@H](CO)c2ccccc2)c(C#Cc2ccccn2)c1,0,19.53024316,-0.28706,0.0036,-7.811304484,0.09796104,12.80322131 00222359_DHBD, CC(C)(C)c1ccc(NC(=O)Nc2ccccc2)c(C#Cc2ccccn2)c1,0,48.2314431,-0.28754,0.00405,-7.824365956,0.11020617,12.86223611 00222668_DHBD, CC(C)(C)c1ccc(NC(=S)Nc2ccc(C(F)(F)F)cc2)c(C#Cc2ccccn2)c1,1,47.50155536,-0.2926,-0.01835,-7.96205564,-0.49932919,9.924610792 00224846_DHBD, CC(C)(NC(=O)Nc1ccccc1)C(=O)O,0,38.70082247,-0.29646,0.05225,-8.067091644,1.42179565,19.18337629 00224950_DHBD, CC(C)(NC(=S)NC(=O)c1cccc(C(F)(F)F)c1)C(=O)O,1,42.87118706,-0.30063,-0.011,-8.180563182,-0.2993254,10.8885191 00224965_DHBD, CC(C)(NC(=S)NC(=S)c1ccccc1)C(=O)O,1,60.25453025,-0.28801,-0.02139,-7.837155314,-0.582051846,9.52593307 00225021_DHBD, CC(C)(NC(=S)NCCc1ccccc1)C(=O)O,1,34.4043091,-0.29131,0.04557,-7.926952934,1.240023498,18.30733446 00225088_DHBD, CC(C)(NC(=S)N[C@H](C[C@@](O)(C[C@@H](O)c1ccccc1)c1ccccc1)c1ccccc1)C(=O)O,1,28.57708563,-0.28905,0.03718,-7.86545517,1.011719852,17.2070364 00225099_DHBD, CC(C)(NC(=S)N[C@H]1[C@H]2C[C@@H]3C[C@H](C2)C[C@H]1C3)C(=O)O,1,20.4117517,-0.28575,0.05919,-7.77565755,1.610642766,20.09351556 00225160_DHBD, CC(C)(NC(=S)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)O,1,24.17889532,-0.31023,0.00481,-8.441792622,0.130886834,12.96190554 00225918_DHBD, CC(C)(Nc1c(NC2=NCCS2)c1=O)C(=O)O,4,21.01004419,-0.30821,0.04025,-8.386825594,1.09525885,17.60964845 00225937_DHBD, CC(C)(Nc1c(NC=C(C=O)c2ccccc2)c(=S)c1=S)C(=O)O,3,4.463305941,-0.27785,-0.04642,-7.56068749,-1.263153188,6.243399069 00225981_DHBD, CC(C)(Nc1c(NCCC(=O)O)c(=S)c1=S)C(=O)O,3,16.41549083,-0.26932,-0.00662,-7.328574248,-0.180139468,11.46292976 00226020_DHBD, CC(C)(Nc1c(NCCCc2c[nH]cn2)c(=O)c1=O)C(=O)O,2,17.15038576,-0.27652,0.03727,-7.524496328,1.014168878,17.21883936 00226457_DHBD, CC(C)(Nc1c(Nc2c(Cl)cccc2Cl)c(=S)c1=S)C(=O)O,3,26.14242223,-0.27219,-0.01402,-7.406670966,-0.381503828,10.49246426 00226622_DHBD, CC(C)(Nc1c(Nc2ccc(C(=C(C#N)C#N)C(=C(C#N)C#N)c3ccccc3)cc2)c1=O)C(=O)O,4,68.28037901,-0.30846,-0.08931,-8.393628444,-2.430250134,0.618633456 00227392_DHBD, CC(C)=CCC[C@](C)(NC(=O)Nc1cc(CN2CCCC2)c(O)c(CN2CCCC2)c1)[C@H]1CC=C(C)CC1,0,16.35196429,-0.2644,0.06047,-7.19469416,1.645473358,20.26137987 00227521_DHBD, CC(C)=CCC[C@](C)(NC(=O)Nc1cccnc1Cl)[C@H]1CC=C(C)CC1,0,55.93995433,-0.30379,0.0259,-8.266551206,0.70477526,15.72773223 00229058_DHBD, CC(C)=CCC[C@](C)(Nc1c(NC2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)c(=O)c1=O)[C@H]1CC=C(C)CC1,2,27.10350627,-0.2809,0.00797,-7.64368226,0.216874858,13.37632054 00229076_DHBD, CC(C)=CCC[C@](C)(Nc1c(NC=Cc2ccccc2)c1=O)[C@H]1CC=C(C)CC1,4,11.1552298,-0.25741,0.02921,-7.004486474,0.794844994,16.16181883 00229124_DHBD, CC(C)=CCC[C@](C)(Nc1c(NCCC(C)C)c1=O)[C@H]1CC=C(C)CC1,4,28.1798581,-0.26988,0.0763,-7.343812632,2.07622982,22.33738919 00229578_DHBD, CC(C)=CCC[C@](C)(Nc1c(N[C@@H]2CCCC[C@H]2N(C)C)c(=O)c1=O)[C@H]1CC=C(C)CC1,2,0.577312855,-0.27311,0.03981,-7.431705454,1.083285834,17.55194509 00229965_DHBD, CC(C)=CCC[C@](C)(Nc1c(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(=O)c(=O)c1=O)[C@H]1CC=C(C)CC1,5,55.89869615,-0.29951,-0.05012,-8.150086414,-1.363835368,5.758166316 00229992_DHBD, CC(C)=CCC[C@](C)(Nc1c(Nc2cc(C)ccc2C)c1=O)[C@H]1CC=C(C)CC1,4,1.990533834,-0.27076,0.0527,-7.367758664,1.43404078,19.24239109 00230173_DHBD, CC(C)=CCC[C@](C)(Nc1c(Nc2ccc(Cl)c(C(F)(F)F)c2)c(=O)c(=O)c1=O)[C@H]1CC=C(C)CC1,5,56.787017,-0.29306,-0.04753,-7.974572884,-1.293357842,6.097829243 00230245_DHBD, CC(C)=CCC[C@](C)(Nc1c(Nc2ccc(Oc3ccc(C(F)(F)F)cc3Cl)cc2F)c(=O)c(=O)c1=O)[C@H]1CC=C(C)CC1,5,53.13390231,-0.28106,-0.03879,-7.648036084,-1.055530206,7.244027692 00230446_DHBD, CC(C)=CCC[C@](C)(Nc1c(Nc2ccccc2/N=C/c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(=O)c1=O)[C@H]1CC=C(C)CC1,2,41.19766004,-0.27296,-0.07097,-7.427623744,-1.931193058,3.023814182 00230488_DHBD, CC(C)=CCC[C@](C)(Nc1c(Nc2ccccc2C(=O)NCCN2C(=O)c3cccc4cccc(c34)C2=O)c1=O)[C@H]1CC=C(C)CC1,4,51.90236297,-0.26237,-0.0421,-7.139455018,-1.14559994,6.809941094 00230509_DHBD, CC(C)=CCC[C@](C)(Nc1c(Nc2ccccc2SC(C)(C)C)c(=O)c(=O)c1=O)[C@H]1CC=C(C)CC1,5,56.50917621,-0.27953,-0.03404,-7.606402642,-0.926276056,7.866961632 00230547_DHBD, CC(C)=CCC[C@](C)(Nc1c(Nc2nc(-c3ccccc3)n[nH]2)c(=S)c1=S)[C@H]1CC=C(C)CC1,3,1.986382579,-0.27936,-0.02933,-7.601776704,-0.798110362,8.484649812 00230642_DHBD, CC(C)=CCC[C@](C)(Nc1c(Nc2ncccn2)c(=O)c1=O)[C@H]1CC=C(C)CC1,2,37.21363753,-0.28477,0.00895,-7.748990378,0.24354203,13.50484164 00230674_DHBD, CC(C)=CCC[C@](C)(Nc1c(Nc2nncs2)c(=O)c1=O)[C@H]1CC=C(C)CC1,2,4.21267254,-0.28987,-0.00127,-7.887768518,-0.034558478,12.16455009 00230722_DHBD, CC(C)=NOc1nc(NC(=O)NC(=O)Cc2ccccc2)nc(N(C)C)n1,0,23.43522039,-0.31071,0.02812,-8.454854094,0.765184568,16.01887188 00230967_DHBD, CC(C)=NOc1nc(NC(=O)N[C@H](C)C(=O)O)nc(N(C)C)n1,0,47.41163704,-0.31483,0.03511,-8.566965062,0.955392254,16.93556835 00231106_DHBD, CC(C)=NOc1nc(NC(=O)Nc2ccc(S(N)(=O)=O)cc2)nc(N(C)C)n1,0,33.05270271,-0.31436,0.01196,-8.554175704,0.325448344,13.89958505 00231362_DHBD, CC(C)=NOc1nc(NC(=S)NCCN(Cc2ccccn2)Cc2ccccn2)nc(N(C)C)n1,1,25.45728394,-0.28361,0.02632,-7.717425154,0.716204048,15.7828127 00232255_DHBD, CC(C)=NOc1nc(NS(=O)(=O)Nc2nonc2-c2ccc(Cl)cc2)nc(N(C)C)n1,6,18.65294339,-0.32025,-0.00837,-8.71445085,-0.227759418,11.23342778 00233630_DHBD, CC(C)=NOc1nc(Nc2c(Nc3cc(C)c4c(c3C)/C(=C3\c5ccccc5-c5ccc(N(C)C)cc53)[C@H](C)CS4)c(=S)c2=S)nc(N(C)C)n1,3,43.77045346,-0.25985,-0.02205,-7.07088229,-0.60001137,9.439378039 00233900_DHBD, CC(C)=NOc1nc(Nc2c(Nc3ccc(S(N)(=O)=O)cc3Br)c(=O)c(=O)c2=O)nc(N(C)C)n1,5,62.48459547,-0.30656,-0.04592,-8.341926784,-1.249547488,6.308971063 00234024_DHBD, CC(C)=NOc1nc(Nc2c(Nc3cccc4c(OCC(C)C)cc(C(=O)NCc5ccccc5)nc34)c(=O)c(=O)c2=O)nc(N(C)C)n1,5,59.71642225,-0.29119,-0.03545,-7.923687566,-0.96464413,7.68204861 00234176_DHBD, CC(C)=NOc1nc(Nc2c(Nc3nc(-c4ccc(Br)cc4)cs3)c(=O)c(=O)c2=O)nc(N(C)C)n1,5,58.26742279,-0.29221,-0.04472,-7.951443194,-1.216893808,6.466343848 00234217_DHBD, CC(C)=NOc1nc(Nc2c(Nc3nc(C)cc(=O)[nH]3)c(=O)c2=O)nc(N(C)C)n1,2,27.00420601,-0.30039,-0.01264,-8.174032446,-0.343952096,10.67344296 00234243_DHBD, CC(C)=NOc1nc(Nc2c(Nc3nc4c(C)cccc4s3)c2=O)nc(N(C)C)n1,4,47.52352139,-0.28526,0.01759,-7.762323964,0.478648526,14.63792569 00234349_DHBD, CC(C)C(=O)NC(=O)NC(=O)C(C)(C)C,0,53.04142824,-0.34635,0.02679,-9.42466839,0.728993406,15.84445038 00234384_DHBD, CC(C)C(=O)NC(=O)NC(=O)c1c(Cl)cc(Cl)cc1Cl,0,45.35146141,-0.35654,-0.0044,-9.701952556,-0.11973016,11.75406941 00234914_DHBD, CC(C)C(=O)NC(=S)NCCSCc1ccccn1,1,48.05559173,-0.29844,0.01501,-8.120970216,0.408443114,14.29957421 00235378_DHBD, CC(C)C(=O)NS(=O)(=O)NCc1cc2ccccc2c(-c2c(O)ccc3ccccc23)c1O,6,46.96809713,-0.27544,0.01835,-7.495108016,0.49932919,14.73759512 00235466_DHBD, CC(C)C(=O)NS(=O)(=O)N[C@H]1CCCc2ccccc21,6,13.63989824,-0.32027,0.04733,-8.714995078,1.287915562,18.53814787 00235942_DHBD, CC(C)C(=O)Nc1c(NC(C)(C)/C(=N/NC(=O)c2ccccc2O)N(C)c2ccccc2)c(=O)c(=O)c1=O,5,61.87441377,-0.28781,-0.05565,-7.831713034,-1.51431441,5.032940067 00236322_DHBD, CC(C)C(=O)Nc1c(NCc2ccc(F)cc2)c(=O)c(=O)c1=O,5,57.76223647,-0.31435,-0.05053,-8.55390359,-1.374992042,5.704397282 00236611_DHBD, CC(C)C(=O)Nc1c(N[C@H](C)P(=O)(Oc2ccccc2)Oc2ccccc2)c(=O)c1=O,2,49.39963577,-0.31031,0.00449,-8.443969534,0.122179186,12.91993946 00236618_DHBD, CC(C)C(=O)Nc1c(N[C@H](C)c2nc3ccc(F)cc3s2)c(=O)c(=O)c1=O,5,66.90925548,-0.3134,-0.0493,-8.52805276,-1.34152202,5.865704386 00236910_DHBD, CC(C)C(=O)Nc1c(Nc2ccc(Br)cn2)c(=O)c(=O)c1=O,5,87.55598826,-0.31995,-0.05476,-8.70628743,-1.490096264,5.149658216 00237245_DHBD, CC(C)C(=O)Nc1c(Nc2ccccc2NS(=O)(=O)c2ccccc2)c1=O,4,58.59550243,-0.29019,0.00633,-7.896476166,0.172248162,13.1612444 00237399_DHBD, CC(C)CC(=O)NC(=O)NC(=O)CCc1ccccc1,0,49.76224203,-0.33235,0.01782,-9.04370879,0.484907148,14.66808881 00237587_DHBD, CC(C)CC(=O)NC(=O)N[C@@H](Cc1ccccc1)c1ccccc1,0,40.54442332,-0.31657,0.0379,-8.614312898,1.03131206,17.30146008 00238021_DHBD, CC(C)CC(=O)NC(=S)N[C@@H](C)c1cccc(Cl)c1,1,52.65138928,-0.29557,0.01669,-8.042873498,0.454158266,14.51989611 00238518_DHBD, CC(C)CC(=O)NS(=O)(=O)N[C@H](CC(C)C)NC(=O)OC(C)(C)C,6,66.01075011,-0.33584,0.07231,-9.138676576,1.967656334,21.81412468 00239068_DHBD, CC(C)CC(=O)Nc1c(NC(c2ccccc2)(c2ccccc2)[C@@H]2OC(C)(C)O[C@H]2C(c2ccccc2)c2ccccc2)c(=O)c1=O,2,88.89563557,-0.30256,0.00606,-8.233081184,0.164901084,13.12583552 00239137_DHBD, CC(C)CC(=O)Nc1c(NCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(=S)c1=S,3,4.658984763,-0.30014,-0.03896,-8.167229596,-1.060156144,7.221733214 00239438_DHBD, CC(C)CC(=O)Nc1c(NP(=O)(N(C)C=O)N(CCCl)CCCl)c1=O,4,49.32323148,-0.31373,0.0345,-8.537032522,0.9387933,16.85557052 00239682_DHBD, CC(C)CC(=O)Nc1c(N[C@H](C)C(=O)O)c1=O,4,28.16565133,-0.31243,0.01644,-8.501657702,0.447355416,14.48711011 00239716_DHBD, CC(C)CC(=O)Nc1c(N[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)C(C)(C)C)c(=O)c1=O,2,8.493970174,-0.30306,0.00627,-8.246686884,0.170615478,13.15337576 00240126_DHBD, CC(C)CC(=O)Nc1c(Nc2ccc(Oc3ccc(C(F)(F)F)cc3Cl)cc2F)c1=O,4,33.34103519,-0.29124,0.01021,-7.925048136,0.277828394,13.67008307 00240592_DHBD, CC(C)CCC(=O)NC(=O)NCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,0,14.72330007,-0.36346,0.04592,-9.890255444,1.249547488,18.35323485 00240840_DHBD, CC(C)CCC(=O)NC(=O)Nc1ccc(S(N)(=O)=O)cc1,0,18.40622415,-0.32784,0.00392,-8.920985376,0.106668688,12.84518739 00240932_DHBD, CC(C)CCC(=O)NC(=S)N/C(=N/c1ccccc1)c1ccccc1,1,62.88053384,-0.2945,-0.00903,-8.0137573,-0.245718942,11.14687275 00241094_DHBD, CC(C)CCC(=O)NC(=S)NC[C@@H]1CCCN1C(=O)OC(C)(C)C,1,28.87143104,-0.29445,0.02375,-8.01239673,0.64627075,15.44577266 00241298_DHBD, CC(C)CCC(=O)NC(=S)Nc1ccc2cc3ccccc3cc2c1,1,58.44046237,-0.26885,-0.0195,-7.31578489,-0.5306223,9.773795206 00241366_DHBD, CC(C)CCC(=O)NC(=S)Nc1ncc([N+](=O)[O-])s1,1,36.12650274,-0.32337,-0.04552,-8.799350418,-1.238662928,6.361428658 00241839_DHBD, CC(C)CCC(=O)Nc1c(NC(=Nc2cc([N+](=O)[O-])ccc2Cl)c2ccccc2)c(=O)c1=O,2,47.15406344,-0.31173,-0.03244,-8.482609722,-0.882737816,8.076792011 00242185_DHBD, CC(C)CCC(=O)Nc1c(NC(c2cc3ccccc3c3ccccc23)c2cc3ccccc3c3ccccc23)c1=O,4,42.73298661,-0.28773,0.00105,-7.829536122,0.02857197,12.46880414 00242597_DHBD, CC(C)CCC(=O)Nc1c(NS(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)c1=O,4,15.23961584,-0.31151,0.0096,-8.476623214,0.26122944,13.59008524 00242826_DHBD, CC(C)CCC(=O)Nc1c(N[C@H](C)P(=O)(Oc2ccccc2)Oc2ccccc2)c(=O)c(=O)c1=O,5,58.79564776,-0.31877,-0.05647,-8.674177978,-1.536627758,4.925401997 00243124_DHBD, CC(C)CCC(=O)Nc1c(Nc2ccc(-c3nc(CS(C)(=O)=O)cc(N4CCOC[C@@H]4C)n3)cc2)c(=S)c1=S,3,63.6472798,-0.28369,-0.02792,-7.719602066,-0.759742288,8.669562834 00243157_DHBD, CC(C)CCC(=O)Nc1c(Nc2ccc(C(=O)C(F)(F)F)cc2)c1=O,4,62.56134316,-0.30478,-0.02782,-8.293490492,-0.757021148,8.682677232 00243306_DHBD, CC(C)CCC(=O)Nc1c(Nc2ccc3ccccc3c2-c2c(N(C)C)ccc3ccccc23)c(=O)c(=O)c1=O,5,81.83401277,-0.26619,-0.0462,-7.243402566,-1.25716668,6.272250747 00243484_DHBD, CC(C)CCC(=O)Nc1c(Nc2ccccc2NC(=O)c2ccccc2)c(=S)c1=S,3,13.26525463,-0.2696,-0.02131,-7.33619344,-0.579874934,9.536424589 00243771_DHBD, CC(C)CCNC(=O)NCCc1c[nH]cn1,0,3.022181333,-0.29904,0.08995,-8.137297056,2.44766543,24.12750461 00243780_DHBD, CC(C)CCNC(=O)NCN1CCCCC1,0,27.84502611,-0.28727,0.09435,-7.817018878,2.56739559,24.70453816 00244034_DHBD, CC(C)CCNC(=O)Nc1ccccc1C#Cc1ccccc1/C([O-])=C/C(=O)c1ccccc1,0,51.01145433,-0.28426,-0.01335,-7.735112564,-0.36327219,10.58033073 00244062_DHBD, CC(C)CCNC(=O)Nc1ncc([N+](=O)[O-])s1,0,15.8678285,-0.3235,-0.03099,-8.8028879,-0.843281286,8.266950793 00244065_DHBD, CC(C)CCNC(=O)Nc1ncccn1,0,47.65416014,-0.32081,0.02246,-8.729689234,0.611168044,15.27659691 00244441_DHBD, CC(C)CCNC(=S)Nc1ccc([N+](=O)[O-])cn1,1,30.9551015,-0.30975,-0.03495,-8.42873115,-0.95103843,7.747620603 00244585_DHBD, CC(C)CCNS(=O)(=O)NC(=O)c1ccc(Cl)cc1Cl,6,49.53462008,-0.34336,-0.00074,-9.343306304,-0.020136436,12.23405641 00244634_DHBD, CC(C)CCNS(=O)(=O)NCC(=O)NCC(=O)O,6,41.10438553,-0.34562,0.04618,-9.404804068,1.256622452,18.38733229 00245006_DHBD, CC(C)CCNc1c(NC(=O)C(C)C)c1=O,4,8.094375387,-0.29238,0.05206,-7.956069132,1.416625484,19.15845893 00245177_DHBD, CC(C)CCNc1c(NC(=O)c2cc3ccccc3oc2=O)c(=S)c1=S,3,18.30855852,-0.27244,-0.05655,-7.413473816,-1.53880467,4.914910478 00245366_DHBD, CC(C)CCNc1c(NC2([C@H]3CCCS3(=O)=O)CCCCC2)c1=O,4,1.377758659,-0.27434,0.08738,-7.465175476,2.377732132,23.79046456 00245600_DHBD, CC(C)CCNc1c(NCN2CCOCC2)c(=O)c1=O,2,30.49703572,-0.28017,0.03624,-7.623817938,0.986141136,17.08376106 00245860_DHBD, CC(C)CCNc1c(N[C@@H]2CCCC[C@H]2/N=C/c2cc(OC(=O)C(C)(C)C)cc(C(C)(C)C)c2O)c(=O)c1=O,2,13.42825874,-0.26903,0.02089,-7.320682942,0.568446146,15.07070085 00246238_DHBD, CC(C)CCNc1c(Nc2cc(Cl)ccc2O)c1=O,4,19.31198497,-0.28117,0.04134,-7.651029338,1.124919276,17.75259539 00246356_DHBD, CC(C)CCNc1c(Nc2ccc(Cl)cn2)c(=O)c1=O,2,9.422472111,-0.28605,0.00276,-7.78382097,0.075103464,12.69306036 00246402_DHBD, CC(C)CCNc1c(Nc2ccc(O)cc2)c1=O,4,19.06020115,-0.26147,0.04768,-7.114964758,1.297439552,18.58404827 00247718_DHBD, CC(C)CCOc1ccc(NS(=O)(=O)NC(=O)[C@@H](C)c2ccc(-c3ccccc3)c(F)c2)cc1,6,77.10952454,-0.2938,0.01056,-7.99470932,0.287352384,13.71598346 00247899_DHBD, CC(C)CCOc1ccc(NS(=O)(=O)N[C@@H]2C(=O)N(C[C@]34C[C@H]5C[C@H](C[C@H](C5)C3)C4)c3ccccc3N(c3ccccc3)C2=O)cc1,6,2.422667181,-0.29586,0.0137,-8.050764804,0.37279618,14.12777558 00248020_DHBD, CC(C)CCOc1ccc(NS(=O)(=O)Nc2ccc(C/C=N\OC(C)(C)C)cc2)cc1,6,81.14811675,-0.29563,0.03624,-8.044506182,0.986141136,17.08376106 00248504_DHBD, CC(C)CCOc1ccc(Nc2c(NC(c3ccccc3)(c3ccccc3)[C@@H]3OC(C)(C)O[C@H]3C(c3ccccc3)c3ccccc3)c2=O)cc1,4,0.155067487,-0.25405,0.03702,-6.91305617,1.007366028,17.18605337 00248569_DHBD, CC(C)CCOc1ccc(Nc2c(NCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(=O)c(=O)c2=O)cc1,5,39.94228691,-0.28077,-0.04093,-7.640144778,-1.113762602,6.963379559 00248957_DHBD, CC(C)CCOc1ccc(Nc2c(N[C@@H](Cc3ccccc3)C(N)=O)c(=O)c(=O)c2=O)cc1,5,51.33318631,-0.28243,-0.03432,-7.685315702,-0.933895248,7.830241315 00249094_DHBD, CC(C)CCOc1ccc(Nc2c(N[C@H](C(=O)N3CCC[C@@H]3c3ccccc3)C(C)(C)C)c(=O)c2=O)cc1,2,28.98371719,-0.2688,0.0175,-7.31442432,0.4761995,14.62612273 00249197_DHBD, CC(C)CCOc1ccc(Nc2c(N[C@H]3CCCc4ccccc43)c(=O)c(=O)c2=O)cc1,5,51.36329373,-0.27203,-0.0322,-7.402317142,-0.87620708,8.108266568 00249209_DHBD, CC(C)CCOc1ccc(Nc2c(N[C@H]3CN(Cc4ccccc4)C[C@@H]3c3ccccc3)c(=O)c(=O)c2=O)cc1,5,30.73674405,-0.26905,-0.03118,-7.32122717,-0.848451452,8.242033435 00249303_DHBD, CC(C)CCOc1ccc(Nc2c(Nc3c(F)cc(O)cc3F)c(=S)c2=S)cc1,3,39.19534787,-0.26288,-0.01103,-7.153332832,-0.300141742,10.88458478 00249395_DHBD, CC(C)CCOc1ccc(Nc2c(Nc3cc(F)cc(F)c3Cl)c(=S)c2=S)cc1,3,33.89104463,-0.27278,-0.03037,-7.422725692,-0.826410218,8.348260065 00249698_DHBD, CC(C)CCOc1ccc(Nc2c(Nc3cccc4cccnc34)c(=O)c2=O)cc1,2,49.58514676,-0.26427,-0.01444,-7.191156678,-0.392932616,10.43738378 00249718_DHBD, CC(C)CCOc1ccc(Nc2c(Nc3ccccc3-c3nc4ccccc4c4nc5ccccc5n34)c(=O)c2=O)cc1,2,44.74812946,-0.26976,-0.01297,-7.340547264,-0.352931858,10.63016544 00249829_DHBD, CC(C)CCOc1ccc(Nc2c(Nc3nc(-c4ccccc4)cs3)c(=O)c(=O)c2=O)cc1,5,56.4058423,-0.27687,-0.04156,-7.534020318,-1.130905784,6.880758847 00249961_DHBD, CC(C)CN(CC(C)C)C(=O)[C@@H](NC(=O)NC(=O)Oc1ccccc1)C(C)(C)C,0,22.55265742,-0.32299,0.04989,-8.789010086,1.357576746,18.87387648 00250052_DHBD, CC(C)CN(CC(C)C)C(=O)[C@@H](NC(=O)NCCCN1CCOCC1)C(C)(C)C,0,11.11525137,-0.2943,0.07486,-8.00831502,2.037045404,22.14854184 00250305_DHBD, CC(C)CN(CC(C)C)C(=O)[C@@H](NC(=O)Nc1cccc(Cl)c1Cl)C(C)(C)C,0,7.245238901,-0.30149,0.03786,-8.203964986,1.030223604,17.29621432 00250626_DHBD, CC(C)CN(CC(C)C)C(=O)[C@@H](NC(=S)N[C@H](c1ccccc1)[C@H](N)c1ccccc1)C(C)(C)C,1,14.80152441,-0.29236,0.03546,-7.955524904,0.964916244,16.98146875 00250895_DHBD, CC(C)CN(CC(C)C)C(=O)[C@@H](NS(=O)(=O)NC(c1ccccc1)(c1ccccc1)[C@@H]1CCCN1Cc1ccccc1)C(C)(C)C,6,48.56679858,-0.30107,0.03602,-8.192536198,0.980154628,17.05490938 00251430_DHBD, CC(C)CN(CC(C)C)C(=O)[C@@H](Nc1c(NC(=O)c2ccc(-c3ccc(Cl)cc3C(F)(F)F)o2)c1=O)C(C)(C)C,4,4.554806147,-0.29538,-0.03583,-8.037703332,-0.974984462,7.632213894 00251518_DHBD, CC(C)CN(CC(C)C)C(=O)[C@@H](Nc1c(NC(=O)c2ccccn2)c1=O)C(C)(C)C,4,4.020128294,-0.29097,-0.01256,-7.917701058,-0.341775184,10.68393448 00251685_DHBD, CC(C)CN(CC(C)C)C(=O)[C@@H](Nc1c(NCCC(=O)O)c(=S)c1=S)C(C)(C)C,3,10.09527707,-0.269,-0.00748,-7.3198666,-0.203541272,11.35014593 00252110_DHBD, CC(C)CN(CC(C)C)C(=O)[C@@H](Nc1c(N[C@@H]2CCCC[C@H]2N(C)C)c1=O)C(C)(C)C,4,4.950017891,-0.27672,0.07629,-7.529938608,2.075957706,22.33607775 00252312_DHBD, CC(C)CN(CC(C)C)C(=O)[C@@H](Nc1c(N[C@H]2c3ccccc3C[C@H]2O)c(=O)c1=O)C(C)(C)C,2,26.12045677,-0.2815,0.02393,-7.6600091,0.651168802,15.46937857 00252781_DHBD, CC(C)CN(CC(C)C)C(=O)[C@@H](Nc1c(Nc2ccccc2-c2ccccc2)c(=S)c1=S)C(C)(C)C,3,20.44398381,-0.26739,-0.01014,-7.276056246,-0.275923596,11.00130293 00256723_DHBD, CC(C)COC(=O)NC(=S)NCCc1c[nH]c2ccccc12,1,27.59728158,-0.28273,0.02666,-7.693479122,0.725455924,15.82740166 00257238_DHBD, CC(C)COC(=O)NS(=O)(=O)N[C@@H](c1ccc(Cl)cc1)[C@@H](NC(=O)c1ccccc1)c1ccc(Cl)cc1,6,45.87388724,-0.31759,0.01267,-8.642068526,0.344768438,13.99269728 00257646_DHBD, CC(C)COC(=O)Nc1c(NC(=O)[C@]23C[C@H]4C[C@H](C[C@H](C4)C2)C3)c(=S)c1=S,3,52.80977711,-0.28535,-0.02321,-7.76477299,-0.631576594,9.287251014 00258002_DHBD, CC(C)COC(=O)Nc1c(NCCN2CCN/C2=N\C(=O)c2ccc(Cl)cc2)c(=S)c1=S,3,35.31759639,-0.28526,-0.02958,-7.762323964,-0.804913212,8.451863815 00258156_DHBD, CC(C)COC(=O)Nc1c(NCc2cc3ccccc3c(-c3c(O)ccc4ccccc34)c2O)c(=O)c(=O)c1=O,5,52.2271804,-0.27467,-0.05484,-7.474155238,-1.492273176,5.139166697 00258429_DHBD, CC(C)COC(=O)Nc1c(N[C@H](C(=O)N2CCC[C@@H]2c2ccccc2)C(C)(C)C)c(=O)c1=O,2,21.08370346,-0.30306,0.01046,-8.246686884,0.284631244,13.70286906 00258667_DHBD, CC(C)COC(=O)Nc1c(Nc2cc(C(C)(C)C)cc3c2O[C@](C(=O)Nc2ccccn2)(c2ccccc2)CC3)c1=O,4,0.414580383,-0.27157,0.01848,-7.389799898,0.502866672,14.75464384 00259403_DHBD, CC(C)COc1cc(C(=O)NCc2c(F)c(F)c(F)c(F)c2F)nc2c(NC(=O)NCCSCc3ccccn3)cccc12,0,43.99497396,-0.29019,-0.00725,-7.896476166,-0.19728265,11.38030905 00259775_DHBD, CC(C)COc1cc(C(=O)NCc2c(F)c(F)c(F)c(F)c2F)nc2c(NC(=S)NC(=O)c3ccccc3Br)cccc12,1,28.62365787,-0.29076,-0.02262,-7.911986664,-0.615521868,9.364625966 00259860_DHBD, CC(C)COc1cc(C(=O)NCc2c(F)c(F)c(F)c(F)c2F)nc2c(NC(=S)NCN3CCOCC3)cccc12,1,17.1017302,-0.28287,-0.01144,-7.697288718,-0.311298416,10.83081574 00259882_DHBD, CC(C)COc1cc(C(=O)NCc2c(F)c(F)c(F)c(F)c2F)nc2c(NC(=S)NCc3ccc4c(c3)OCO4)cccc12,1,15.22039175,-0.28345,-0.0173,-7.71307133,-0.47075722,10.06231198 00259892_DHBD, CC(C)COc1cc(C(=O)NCc2c(F)c(F)c(F)c(F)c2F)nc2c(NC(=S)NS(=O)(=O)c3cc(C(C)C)ccc3Cl)cccc12,1,11.32485586,-0.29728,-0.02509,-8.089404992,-0.682734026,9.040700318 00260508_DHBD, CC(C)COc1cc(C(=O)NCc2c(F)c(F)c(F)c(F)c2F)nc2c(NS(=O)(=O)Nc3ccc(S(N)(=O)=O)cc3)cccc12,6,12.76660492,-0.30914,-0.02986,-8.412132196,-0.812532404,8.415143498 00260594_DHBD, CC(C)COc1cc(C(=O)NCc2c(F)c(F)c(F)c(F)c2F)nc2c(NS(=O)(=O)Nc3nnc(C(F)(F)F)s3)cccc12,6,0.62228941,-0.31887,-0.03208,-8.676899118,-0.872941712,8.124003847 00261302_DHBD, CC(C)COc1cc(C(=O)NCc2c(F)c(F)c(F)c(F)c2F)nc2c(Nc3c(NCc4ccc5oc(=O)ccc5c4)c3=O)cccc12,4,30.84035155,-0.27643,-0.01796,-7.522047302,-0.488716744,9.975756947 00261870_DHBD, CC(C)COc1cc(C(=O)NCc2c(F)c(F)c(F)c(F)c2F)nc2c(Nc3c(Nc4cc[nH]n4)c3=O)cccc12,4,3.663409318,-0.26566,-0.01409,-7.228980524,-0.383408626,10.48328418 00262084_DHBD, CC(C)COc1cc(C(=O)NCc2c(F)c(F)c(F)c(F)c2F)nc2c(Nc3c(Nc4ccc5sc(N(C)C(=O)OC(C)(C)C)nc5c4I)c(=O)c3=O)cccc12,2,70.77476998,-0.27039,-0.01523,-7.357690446,-0.414429622,10.33378003 00262259_DHBD, CC(C)COc1cc(C(=O)NCc2c(F)c(F)c(F)c(F)c2F)nc2c(Nc3c(Nc4cccnc4Cl)c(=O)c(=O)c3=O)cccc12,5,48.35511,-0.28723,-0.05451,-7.815930422,-1.483293414,5.182444212 00262331_DHBD, CC(C)COc1cc(C(=O)NCc2c(F)c(F)c(F)c(F)c2F)nc2c(Nc3c(Nc4ncccn4)c(=O)c(=O)c3=O)cccc12,5,77.20771368,-0.28765,-0.0468,-7.82735921,-1.27349352,6.193564354 00262455_DHBD, CC(C)COc1cc(C(=O)NCc2ccccc2)nc2c(NC(=O)NC(C)(C)/C(=N/NC(=O)c3ccccc3O)N(C)c3ccccc3)cccc12,0,25.09702697,-0.27935,-0.00462,-7.60150459,-0.125716668,11.72521774 00262559_DHBD, CC(C)COc1cc(C(=O)NCc2ccccc2)nc2c(NC(=O)NCc3nccn3C)cccc12,0,7.818212991,-0.28508,-0.01144,-7.757425912,-0.311298416,10.83081574 00262799_DHBD, CC(C)COc1cc(C(=O)NCc2ccccc2)nc2c(NC(=O)Nc3nc(-c4ccccc4)cs3)cccc12,0,34.78773384,-0.28481,-0.00837,-7.750078834,-0.227759418,11.23342778 00262986_DHBD, CC(C)COc1cc(C(=O)NCc2ccccc2)nc2c(NC(=S)NC[C@@H]3C[C@@H]4C[C@H]3[C@H]3[C@H]5C=C[C@H](C5)[C@@H]43)cccc12,1,25.9786558,-0.28308,-0.0122,-7.703003112,-0.33197908,10.73114631 00263280_DHBD, CC(C)COc1cc(C(=O)NCc2ccccc2)nc2c(NS(=O)(=O)NC(=O)C34C[C@H]5C[C@@H](C3)C[C@@H](C4)C5)cccc12,6,9.23781989,-0.29009,-0.00792,-7.893755026,-0.215514288,11.29244258 00263379_DHBD, CC(C)COc1cc(C(=O)NCc2ccccc2)nc2c(NS(=O)(=O)NCC(N)=O)cccc12,6,80.96568242,-0.29368,-0.01154,-7.991443952,-0.314019556,10.81770134 00263612_DHBD, CC(C)COc1cc(C(=O)NCc2ccccc2)nc2c(NS(=O)(=O)Nc3ccc(F)c(Cl)c3)cccc12,6,14.36657765,-0.30224,-0.02344,-8.224373536,-0.637835216,9.257087897 00263764_DHBD, CC(C)COc1cc(C(=O)NCc2ccccc2)nc2c(Nc3c(NC(=O)C4CC4)c3=O)cccc12,4,49.87920989,-0.27885,-0.00982,-7.58789889,-0.267215948,11.043269 00264194_DHBD, CC(C)COc1cc(C(=O)NCc2ccccc2)nc2c(Nc3c(NCCCN4CCCC4=O)c(=O)c3=O)cccc12,2,19.70645679,-0.26681,-0.01101,-7.260273634,-0.299597514,10.88720766 00264684_DHBD, CC(C)COc1cc(C(=O)NCc2ccccc2)nc2c(Nc3c(N[C@H](C(=O)O)C(C)C)c3=O)cccc12,4,39.31273844,-0.27164,-0.01617,-7.391704696,-0.440008338,10.21050468 00264745_DHBD, CC(C)COc1cc(C(=O)NCc2ccccc2)nc2c(Nc3c(N[C@H](C[C@@](O)(C[C@@H](O)c4ccccc4)c4ccccc4)c4ccccc4)c(=O)c(=O)c3=O)cccc12,5,45.32482,-0.28108,-0.03557,-7.648580312,-0.967909498,7.666311331 00264963_DHBD, CC(C)COc1cc(C(=O)NCc2ccccc2)nc2c(Nc3c(Nc4cc(F)c(F)c(F)c4F)c(=S)c3=S)cccc12,3,30.26130846,-0.27538,-0.03885,-7.493475332,-1.05716289,7.236159053 00264978_DHBD, CC(C)COc1cc(C(=O)NCc2ccccc2)nc2c(Nc3c(Nc4cc5cccnc5c5ncccc45)c(=O)c3=O)cccc12,2,58.74160776,-0.28177,-0.02067,-7.667356178,-0.562459638,9.620356741 00265175_DHBD, CC(C)COc1cc(C(=O)NCc2ccccc2)nc2c(Nc3c(Nc4ccc5ccc6cccc7ccc4c5c67)c(=S)c3=S)cccc12,3,7.910128419,-0.25958,-0.02686,-7.063535212,-0.730898204,8.80857546 00266060_DHBD, CC(C)COc1cc(C(=O)Nc2ccccc2-c2c(F)c(F)c(F)c(F)c2F)nc2c(NC(=S)NCCCC(=O)O)cccc12,1,24.11646792,-0.28239,-0.01533,-7.684227246,-0.417150762,10.32066563 00266353_DHBD, CC(C)COc1cc(C(=O)Nc2ccccc2-c2c(F)c(F)c(F)c(F)c2F)nc2c(NC(=S)Nc3ccccc3NC(=O)c3ccccc3)cccc12,1,37.02659199,-0.29468,-0.01868,-8.018655352,-0.508308952,9.881333276 00266652_DHBD, CC(C)COc1cc(C(=O)Nc2ccccc2-c2c(F)c(F)c(F)c(F)c2F)nc2c(NS(=O)(=O)N[C@H]3CCCc4ccccc43)cccc12,6,49.92910901,-0.29962,-0.01818,-8.153079668,-0.494703252,9.94690527 00266687_DHBD, CC(C)COc1cc(C(=O)Nc2ccccc2-c2c(F)c(F)c(F)c(F)c2F)nc2c(NS(=O)(=O)Nc3cc(C(C)(C)C)nn3-c3ccccc3)cccc12,6,52.80549998,-0.29598,-0.02225,-8.054030172,-0.60545365,9.413149241 00266792_DHBD, CC(C)COc1cc(C(=O)Nc2ccccc2-c2c(F)c(F)c(F)c(F)c2F)nc2c(NS(=O)(=O)Nc3ccccc3C#Cc3ccccc3C(=O)CC(=O)c3ccccc3)cccc12,6,9.597065213,-0.28779,-0.03104,-7.831168806,-0.844641856,8.260393593 00267093_DHBD, CC(C)COc1cc(C(=O)Nc2ccccc2-c2c(F)c(F)c(F)c(F)c2F)nc2c(Nc3c(NC(=O)c4ccccc4)c(=O)c(=O)c3=O)cccc12,5,74.21390575,-0.28953,-0.05042,-7.878516642,-1.371998788,5.71882312 00267214_DHBD, CC(C)COc1cc(C(=O)Nc2ccccc2-c2c(F)c(F)c(F)c(F)c2F)nc2c(Nc3c(NC4CCCCC4)c(=O)c3=O)cccc12,2,15.04895217,-0.27378,-0.0158,-7.449937092,-0.42994012,10.25902796 00267454_DHBD, CC(C)COc1cc(C(=O)Nc2ccccc2-c2c(F)c(F)c(F)c(F)c2F)nc2c(Nc3c(NC[C@@H](O)c4ccccc4)c(=O)c3=O)cccc12,2,27.578488,-0.2804,-0.03021,-7.63007656,-0.822056394,8.369243103 00267557_DHBD, CC(C)COc1cc(C(=O)Nc2ccccc2-c2c(F)c(F)c(F)c(F)c2F)nc2c(Nc3c(NP(=O)(N(C)C=O)N(CCCl)CCCl)c(=O)c(=O)c3=O)cccc12,5,50.7767677,-0.29738,-0.04794,-8.092126132,-1.304514516,6.044060209 00267743_DHBD, CC(C)COc1cc(C(=O)Nc2ccccc2-c2c(F)c(F)c(F)c(F)c2F)nc2c(Nc3c(N[C@@H]4CCc5ccccc54)c(=S)c3=S)cccc12,3,25.64997354,-0.25866,-0.03458,-7.038500724,-0.940970212,7.796143878 00268521_DHBD, CC(C)COc1cc(C(=O)Nc2ccccc2-c2c(F)c(F)c(F)c(F)c2F)nc2c(Nc3c(Nc4nc(C(C)(C)C)c[nH]4)c(=O)c(=O)c3=O)cccc12,5,43.53390258,-0.27365,-0.0571,-7.44639961,-1.55377094,4.842781285 00268847_DHBD, CC(C)C[C@@H](NC(=O)NC(CO)(CO)CO)NC(=O)[C@@H]1CCCN1C(=O)C(C)(C)C,0,17.57040325,-0.32128,0.06636,-8.742478592,1.805748504,21.03381795 00268849_DHBD, CC(C)C[C@@H](NC(=O)NC(CO)CO)NC(=O)OC(C)(C)C,0,52.01976663,-0.33938,0.08371,-9.235004932,2.277866294,23.30916613 00268851_DHBD, CC(C)C[C@@H](NC(=O)NC(CO)CO)NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C,0,29.93059079,-0.31764,0.07421,-8.643429096,2.019357994,22.06329825 00268876_DHBD, CC(C)C[C@@H](NC(=O)NC1(C2CC2)CC1)NC(=O)OC(C)(C)C,0,42.9880968,-0.32623,0.09147,-8.877175022,2.489026758,24.32684347 00269142_DHBD, CC(C)C[C@@H](NC(=O)NCc1cccs1)NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C,0,22.89866787,-0.30127,0.05045,-8.197978478,1.37281513,18.94731712 00269158_DHBD, CC(C)C[C@@H](NC(=O)NS(=O)(=O)c1ccc(Cl)cc1)NC(=O)OC(C)(C)C,0,40.0098464,-0.34257,-0.00664,-9.321809298,-0.180683696,11.46030688 00269461_DHBD, CC(C)C[C@@H](NC(=O)Nc1c(F)cc(F)cc1Br)NC(=O)OC(C)(C)C,0,46.08208251,-0.32668,0.02336,-8.889420152,0.635658304,15.3946265 00269834_DHBD, CC(C)C[C@@H](NC(=O)Nc1ccccc1SCc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)C(C)(C)C,0,56.79269982,-0.29379,0.03747,-7.994437206,1.019611158,17.24506816 00270092_DHBD, CC(C)C[C@H](NC(=O)OC(C)(C)C)NC(=S)NC[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2,1,22.76364803,-0.28781,0.05265,-7.831713034,1.43268021,19.23583389 00270168_DHBD, CC(C)C[C@H](NC(=O)OC(C)(C)C)NC(=S)N[C@H](C(=O)O)C(C)C,1,27.83686248,-0.2928,0.04909,-7.96749792,1.335807626,18.76896129 00270220_DHBD, CC(C)C[C@H](NC(=O)OC(C)(C)C)NC(=S)Nc1cc(-c2ccccn2)[nH]n1,1,14.44618096,-0.28447,-0.00602,-7.740826958,-0.163812628,11.54161615 00270583_DHBD, CC(C)C[C@H](NC(=O)OC(C)(C)C)NS(=O)(=O)N[C@@H]1CCCC[C@H]1/N=C/c1cc(C(C)(C)C)cc(C(C)(C)C)c1O,6,13.23949688,-0.27463,0.02073,-7.473066782,0.564092322,15.04971781 00271238_DHBD, CC(C)C[C@H](NC(=O)OC(C)(C)C)Nc1c(NCC(N)=O)c1=O,4,10.63966401,-0.27691,0.07205,-7.535108774,1.96058137,21.78002724 00271259_DHBD, CC(C)C[C@H](NC(=O)OC(C)(C)C)Nc1c(NCCC2=CCCCC2)c(=O)c(=O)c1=O,5,20.36722683,-0.28765,-0.0264,-7.82735921,-0.71838096,8.868901694 00271414_DHBD, CC(C)C[C@H](NC(=O)OC(C)(C)C)Nc1c(NCS(=O)(=O)O)c1=O,4,21.89640355,-0.30332,0.06912,-8.253761848,1.880851968,21.39577536 00271507_DHBD, CC(C)C[C@H](NC(=O)OC(C)(C)C)Nc1c(NCc2ccccc2)c(=O)c(=O)c1=O,5,39.15501218,-0.28423,-0.02331,-7.734296222,-0.634297734,9.274136615 00271527_DHBD, CC(C)C[C@H](NC(=O)OC(C)(C)C)Nc1c(NP(=O)(N(C)C=O)N(CCCl)CCCl)c(=O)c(=O)c1=O,5,23.39452954,-0.30968,-0.04647,-8.426826352,-1.264513758,6.23684187 00271562_DHBD, CC(C)C[C@H](NC(=O)OC(C)(C)C)Nc1c(NS(C)(=O)=O)c1=O,4,22.70882287,-0.30905,0.07414,-8.40968317,2.017453196,22.05411817 00271599_DHBD, CC(C)C[C@H](NC(=O)OC(C)(C)C)Nc1c(N[C@@H](CO)C(=O)O)c(=O)c(=O)c1=O,5,43.11918627,-0.29364,-0.03022,-7.990355496,-0.822328508,8.367931663 00271616_DHBD, CC(C)C[C@H](NC(=O)OC(C)(C)C)Nc1c(N[C@@H](Cc2ccccc2)C(N)=O)c(=O)c1=O,2,25.21069167,-0.29255,0.0176,-7.96069507,0.47892064,14.63923713 00271832_DHBD, CC(C)C[C@H](NC(=O)OC(C)(C)C)Nc1c(N[C@H](C[C@@](O)(C[C@@H](O)c2ccccc2)c2ccccc2)c2ccccc2)c(=O)c1=O,2,38.87502759,-0.27752,0.03333,-7.551707728,0.906955962,16.70213205 00271986_DHBD, CC(C)C[C@H](NC(=O)OC(C)(C)C)Nc1c(Nc2cc(C#N)nn2-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1=O,4,13.56878346,-0.30297,-0.02036,-8.244237858,-0.554024104,9.661011377 00272287_DHBD, CC(C)C[C@H](NC(=O)OC(C)(C)C)Nc1c(Nc2ccc3sc(N(C)C(=O)OC(C)(C)C)nc3c2I)c(=O)c(=O)c1=O,5,50.83243732,-0.28833,-0.0284,-7.845862962,-0.77280376,8.60661372 00272433_DHBD, CC(C)C[C@H](NC(=O)OC(C)(C)C)Nc1c(Nc2ccccc2NC(=O)c2ccccc2)c(=S)c1=S,3,15.84898237,-0.27512,-0.01669,-7.486400368,-0.454158266,10.14230981 00272474_DHBD, CC(C)C[C@H](NC(=O)OC(C)(C)C)Nc1c(Nc2nc(-c3ccccc3)cs2)c1=O,4,19.69856456,-0.27501,0.01678,-7.483407114,0.456607292,14.53169906 00272565_DHBD, CC(C)C[C@H](NC(=O)OC(C)(C)C)Nc1c(Nc2nonc2-c2ccc(Cl)cc2)c(=S)c1=S,3,37.23410982,-0.29504,-0.03966,-8.028451456,-1.079204124,7.129932423 00273633_DHBD, CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)C(C)(C)C)Nc1c(NC(=O)c2ccc(-c3ccc(Cl)cc3C(F)(F)F)o2)c(=O)c(=O)c1=O,5,39.61490586,-0.29697,-0.04234,-8.080969458,-1.152130676,6.778466537 00273671_DHBD, CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)C(C)(C)C)Nc1c(NC(=O)c2ccc(F)cc2)c(=S)c1=S,3,31.15756906,-0.27305,-0.02364,-7.43007277,-0.643277496,9.230859099 00273690_DHBD, CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)C(C)(C)C)Nc1c(NC(=O)c2cccc(F)c2)c(=O)c1=O,2,24.69463729,-0.31792,-0.02089,-8.651048288,-0.568446146,9.591505064 00274195_DHBD, CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)C(C)(C)C)Nc1c(NS(=O)(=O)c2ncccc2OCC(F)(F)F)c(=S)c1=S,3,16.15961401,-0.29285,-0.03817,-7.96885849,-1.038659138,7.325336964 00274284_DHBD, CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)C(C)(C)C)Nc1c(N[C@@H](c2ccccc2)P(=O)(Oc2ccccc2)Oc2ccccc2)c1=O,4,16.96597018,-0.27093,0.03053,-7.372384602,0.830764042,16.33492889 00274415_DHBD, CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)C(C)(C)C)Nc1c(N[C@H](C)C(=O)O)c(=S)c1=S,3,6.300918904,-0.2624,0.00103,-7.14027136,0.028027742,12.46618126 00274508_DHBD, CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)C(C)(C)C)Nc1c(N[C@H]2C[C@H](N3CCCCCC3)c3ccccc3N(C)C2=O)c1=O,4,4.790921447,-0.27818,0.03318,-7.569667252,0.902874252,16.68246046 00274515_DHBD, CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)C(C)(C)C)Nc1c(N[C@H]2[C@@H](COC(=O)n3ccnc3)C[C@H]3C[C@@H]2C3(C)C)c(=S)c1=S,3,0.739957627,-0.28186,-0.02031,-7.669805204,-0.552663534,9.667568577 00274619_DHBD, CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)C(C)(C)C)Nc1c(Nc2cc(C#N)nn2-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(=S)c1=S,3,26.88908752,-0.29143,-0.03383,-7.930218302,-0.920561662,7.894501869 00274870_DHBD, CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)C(C)(C)C)Nc1c(Nc2ccc([N+](=O)[O-])cc2Cl)c(=O)c1=O,2,28.85273956,-0.30359,-0.03985,-8.261108926,-1.08437429,7.105015066 00275711_DHBD, CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)NS(=O)(=O)NC(=O)c1cccc2ccccc12,6,46.57168341,-0.30451,-0.00453,-8.286143414,-0.123267642,11.7370207 00275865_DHBD, CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)NS(=O)(=O)N[C@@H]1CCCC[C@H]1N(C)C,6,14.55436095,-0.30061,0.06758,-8.180018954,1.838946412,21.19381362 00276324_DHBD, CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)Nc1c(NC(=O)c2cccc(Cl)c2)c1=O,4,8.23874984,-0.28781,-0.00085,-7.831713034,-0.02312969,12.21963057 00276373_DHBD, CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)Nc1c(NC(=O)c2ccoc2)c(=O)c(=O)c1=O,5,52.1375614,-0.31545,-0.05446,-8.58383613,-1.481932844,5.189001412 00276406_DHBD, CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)Nc1c(NC(CO)(CO)CO)c(=O)c1=O,2,9.446595204,-0.28704,0.02509,-7.810760256,0.682734026,15.6215056 00276421_DHBD, CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)Nc1c(NC(c2cc3ccccc3c3ccccc23)c2cc3ccccc3c3ccccc23)c(=O)c(=O)c1=O,5,11.86575518,-0.28427,-0.02223,-7.735384678,-0.604909422,9.415772121 00276461_DHBD, CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)Nc1c(NC2CCCCC2)c(=O)c(=O)c1=O,5,30.6116648,-0.27712,-0.0181,-7.540823168,-0.49252634,9.957396789 00277133_DHBD, CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)Nc1c(N[C@H]2CC[C@@H](Oc3ccc(C(=O)O)cc3)CC2)c(=O)c(=O)c1=O,5,46.39833856,-0.29143,-0.03003,-7.930218302,-0.817158342,8.392849021 00277448_DHBD, CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)Nc1c(Nc2ccc(F)c(F)c2F)c1=O,4,5.89415949,-0.28663,0.03035,-7.799603582,0.82586599,16.31132297 00277586_DHBD, CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)Nc1c(Nc2cccc(Cl)c2Cl)c(=O)c1=O,2,41.67759349,-0.28904,0.01228,-7.865183056,0.334155992,13.94155112 00277763_DHBD, CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)Nc1c(Nc2nc(C(C)(C)C)c[nH]2)c(=S)c1=S,3,3.848649554,-0.26077,-0.01581,-7.095916778,-0.430212234,10.25771652 00277915_DHBD, CC(C)Cc1ccc([C@H](C)C(=O)NC(=O)NC(=O)c2ccccc2Cl)cc1,0,63.36149759,-0.30972,-0.01417,-8.427914808,-0.385585538,10.47279266 00278463_DHBD, CC(C)Cc1ccc([C@H](C)C(=O)NC(=S)NCc2ccc3c(c2)OCO3)cc1,1,43.45242527,-0.28484,0.02062,-7.750895176,0.561099068,15.03529198 00278605_DHBD, CC(C)Cc1ccc([C@H](C)C(=O)NC(=S)Nc2cc3cccnc3c3ncccc23)cc1,1,45.65007433,-0.29476,-0.00888,-8.020832264,-0.241637232,11.16654435 00278802_DHBD, CC(C)Cc1ccc([C@H](C)C(=O)NS(=O)(=O)NC(=O)c2cccnc2Cl)cc1,6,25.29541191,-0.3102,-0.02219,-8.44097628,-0.603820966,9.421017881 00278884_DHBD, CC(C)Cc1ccc([C@H](C)C(=O)NS(=O)(=O)NCS(=O)(=O)O)cc1,6,5.882963408,-0.33634,0.01234,-9.152282276,0.335788676,13.94941976 00279060_DHBD, CC(C)Cc1ccc([C@H](C)C(=O)NS(=O)(=O)Nc2ccc(C(=O)C(F)(F)F)cc2)cc1,6,42.89023258,-0.32546,-0.02223,-8.856222244,-0.604909422,9.415772121 00279544_DHBD, CC(C)Cc1ccc([C@H](C)C(=O)Nc2c(NC3([C@H]4CCCS4(=O)=O)CCCCC3)c(=O)c2=O)cc1,2,167.2193927,-0.28946,0.00607,-7.876611844,0.165173198,13.12714696 00279781_DHBD, CC(C)Cc1ccc([C@H](C)C(=O)Nc2c(NCS(=O)(=O)O)c(=S)c2=S)cc1,3,56.53149314,-0.30637,-0.0456,-8.336756618,-1.24083984,6.350937139 00279820_DHBD, CC(C)Cc1ccc([C@H](C)C(=O)Nc2c(NC[C@@]3(O)[C@H]([C@@H]4COC(C)(C)O4)O[C@H]4OC(C)(C)O[C@H]43)c(=O)c2=O)cc1,2,28.89394895,-0.29352,0.01369,-7.987090128,0.372524066,14.12646414 00280054_DHBD, CC(C)Cc1ccc([C@H](C)C(=O)Nc2c(N[C@@H]3CCCC[C@H]3N(C)Cc3ccccc3B(O)O)c2=O)cc1,4,20.28744495,-0.28151,0.02652,-7.660281214,0.721646328,15.8090415 00280890_DHBD, CC(C)Cc1ccc([C@H](C)C(=O)Nc2c(Nc3ncc[nH]3)c2=O)cc1,4,1.452549131,-0.28115,0.02488,-7.65048511,0.677019632,15.59396536 00281526_DHBD, CC(C)NC(=O)[C@@H](NC(=O)NCN(C)[N+](=O)[O-])C(C)(C)C,0,29.71149452,-0.32586,0.00968,-8.867106804,0.263406352,13.60057675 00282198_DHBD, CC(C)NC(=O)[C@@H](NC(=S)Nc1ccccc1-c1ccccc1)C(C)(C)C,1,31.52183304,-0.28687,0.02593,-7.806134318,0.705591602,15.73166655 00282226_DHBD, CC(C)NC(=O)[C@@H](NC(=S)Nc1nc(-c2ccc(Cl)c(Cl)c2Cl)c(-n2cncn2)s1)C(C)(C)C,1,3.270014169,-0.30865,-0.00388,-8.39879861,-0.105580232,11.82226429 00282743_DHBD, CC(C)NC(=O)[C@@H](Nc1c(NC(=O)CCCBr)c(=O)c1=O)C(C)(C)C,2,20.06075137,-0.30059,0.00392,-8.179474726,0.106668688,12.84518739 00283047_DHBD, CC(C)NC(=O)[C@@H](Nc1c(NC2(C3CC3)CC2)c(=O)c1=O)C(C)(C)C,2,29.76578662,-0.28341,0.02422,-7.711982874,0.659060108,15.50741033 00283071_DHBD, CC(C)NC(=O)[C@@H](Nc1c(NC2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)c(=O)c1=O)C(C)(C)C,2,26.04692488,-0.29412,0.01615,-8.003416968,0.43946411,14.44907835 00283364_DHBD, CC(C)NC(=O)[C@@H](Nc1c(NCc2ccc(Br)cc2)c(=S)c1=S)C(C)(C)C,3,2.059793132,-0.28452,-0.0208,-7.742187528,-0.56599712,9.603308023 00283473_DHBD, CC(C)NC(=O)[C@@H](Nc1c(N[C@@H](C)c2ccccc2)c1=O)C(C)(C)C,4,29.47727697,-0.28313,0.04022,-7.704363682,1.094442508,17.60571413 00284002_DHBD, CC(C)NC(=O)[C@@H](Nc1c(Nc2ccc(C/C=N\OC(C)(C)C)cc2)c(=O)c(=O)c1=O)C(C)(C)C,5,43.76241098,-0.28789,-0.03479,-7.833889946,-0.946684606,7.768603641 00284126_DHBD, CC(C)NC(=O)[C@@H](Nc1c(Nc2ccc3ccccc3c2)c(=O)c(=O)c1=O)C(C)(C)C,5,39.07716305,-0.28806,-0.04054,-7.838515884,-1.103150156,7.014525714 00284131_DHBD, CC(C)NC(=O)[C@@H](Nc1c(Nc2ccc3ccccc3c2-c2c(N(C)C)ccc3ccccc23)c(=O)c1=O)C(C)(C)C,2,14.11987796,-0.26946,-0.01377,-7.332383844,-0.374700978,10.52525025 00284439_DHBD, CC(C)NC(=S)NC#N,1,20.59482571,-0.31145,0.02524,-8.47499053,0.686815736,15.6411772 00284569_DHBD, CC(C)NC(=S)NCCO,1,23.62444656,-0.28827,0.06097,-7.844230278,1.659079058,20.32695186 00284683_DHBD, CC(C)NC(=S)N[C@H](C1(c2ccccc2)CC1)P(=O)(OC(C)C)OC(C)C,1,16.52918498,-0.28688,0.04807,-7.806406432,1.308051998,18.63519443 00284814_DHBD, CC(C)NC(=S)Nc1cccc2cc[nH]c12,1,15.51503142,-0.27303,0.03071,-7.429528542,0.835662094,16.35853481 00284982_DHBD, CC(C)NS(=O)(=O)NCCC(=O)NCc1ccccc1,6,22.21321894,-0.32748,0.03383,-8.911189272,0.920561662,16.76770405 00285232_DHBD, CC(C)NS(=O)(=O)Nc1ccc2ccccc2c1,6,53.94819994,-0.28698,0.01281,-7.809127572,0.348578034,14.01105743 00285278_DHBD, CC(C)NS(=O)(=O)Nc1ccccc1SCc1ccccc1,6,4.994595198,-0.30777,0.02141,-8.374852578,0.582596074,15.13889573 00285568_DHBD, CC(C)Nc1c(NC(=O)c2ccccc2Br)c(=S)c1=S,3,23.22496535,-0.27869,-0.02967,-7.583545066,-0.807362238,8.440060856 00285754_DHBD, CC(C)Nc1c(NCCC(N)=O)c(=O)c(=O)c1=O,5,48.29832278,-0.29872,-0.03916,-8.128589408,-1.065598424,7.195504417 00285947_DHBD, CC(C)Nc1c(NC[C@@H]2C[C@@H]3C[C@H]2[C@H]2[C@H]4C=C[C@H](C4)[C@@H]32)c(=O)c1=O,2,22.08439957,-0.27652,0.03879,-7.524496328,1.055530206,17.41817822 00286791_DHBD, CC(C)Nc1c(Nc2cccc(Cl)c2Cl)c(=O)c1=O,2,28.20377087,-0.28536,0.00371,-7.765045104,0.100954294,12.81764715 00286983_DHBD, CC(C)Nc1c(Nc2nc3ccccc3s2)c(=O)c1=O,2,45.25566874,-0.29373,-0.004,-7.992804522,-0.1088456,11.80652701 00287492_DHBD, CC(C)OP(=O)(OC(C)C)[C@H](NC(=S)NC(=O)/C=C/c1ccccc1)C1(c2ccccc2)CC1,1,38.08478151,-0.29135,-0.01685,-7.92804139,-0.45851209,10.12132677 00287571_DHBD, CC(C)OP(=O)(OC(C)C)[C@H](NC(=S)NC(c1cc2ccccc2c2ccccc12)c1cc2ccccc2c2ccccc12)C1(c2ccccc2)CC1,1,13.49582609,-0.28256,0.00811,-7.688853184,0.220684454,13.39468069 00288049_DHBD, CC(C)OP(=O)(OC(C)C)[C@H](NS(=O)(=O)NCCN)C1(c2ccccc2)CC1,6,22.59620091,-0.32736,0.03787,-8.907923904,1.030495718,17.29752576 00288066_DHBD, CC(C)OP(=O)(OC(C)C)[C@H](NS(=O)(=O)NCCc1ccccc1)C1(c2ccccc2)CC1,6,5.400282601,-0.31899,0.05098,-8.680164486,1.387237172,19.01682343 00288614_DHBD, CC(C)OP(=O)(OC(C)C)[C@H](Nc1c(NC(=O)c2ccccc2)c1=O)C1(c2ccccc2)CC1,4,13.66622733,-0.29518,-0.0028,-8.032261052,-0.07619192,11.96389979 00288835_DHBD, CC(C)OP(=O)(OC(C)C)[C@H](Nc1c(NCCCNC(=O)C(C)(C)C)c(=O)c(=O)c1=O)C1(c2ccccc2)CC1,5,42.96030369,-0.29402,-0.03624,-8.000695828,-0.986141136,7.57844486 00288870_DHBD, CC(C)OP(=O)(OC(C)C)[C@H](Nc1c(NCCN2CCN/C2=N\C(=O)c2ccc(Cl)cc2)c1=O)C1(c2ccccc2)CC1,4,18.76286066,-0.28174,0.0117,-7.666539836,0.31837338,13.86548761 00289453_DHBD, CC(C)OP(=O)(OC(C)C)[C@H](Nc1c(Nc2c(Cl)c(Cl)cc(Cl)c2Cl)c(=S)c1=S)C1(c2ccccc2)CC1,3,34.5951976,-0.27554,-0.02074,-7.497829156,-0.564364436,9.611176662 00290149_DHBD, CC(C)[C@@H](CN(C)C)NC(=O)NC(=O)c1ccc(Cl)cc1,0,39.88406311,-0.30643,-0.00048,-8.338389302,-0.013061472,12.26815384 00290171_DHBD, CC(C)[C@@H](CN(C)C)NC(=O)NC(=S)c1ccccc1,0,45.83905253,-0.28936,-0.01095,-7.873890704,-0.29796483,10.8950763 00290269_DHBD, CC(C)[C@@H](CN(C)C)NC(=O)NCc1ccccc1,0,13.1539003,-0.30188,0.04989,-8.214577432,1.357576746,18.87387648 00290311_DHBD, CC(C)[C@@H](CN(C)C)NC(=O)N[C@@H]1CCCC[C@H]1N(C)Cc1ccccc1B(O)O,0,32.64832095,-0.28838,0.03034,-7.847223532,0.825593876,16.31001153 00290324_DHBD, CC(C)[C@@H](CN(C)C)NC(=O)N[C@H](C(=O)N1CCC[C@@H]1C(c1ccccc1)c1ccccc1)C(C)(C)C,0,30.41781392,-0.29541,0.04481,-8.038519674,1.219342834,18.20766503 00290764_DHBD, CC(C)[C@@H](CN(C)C)NC(=S)N[C@H](CN(C)C)C(C)C,1,4.657541838,-0.28028,0.06316,-7.626811192,1.718672024,20.61415719 00291447_DHBD, CC(C)[C@@H](CN(C)C)Nc1c(NC(=O)CCl)c1=O,4,47.32459212,-0.3036,0.0378,-8.26138104,1.02859092,17.28834568 00291771_DHBD, CC(C)[C@@H](CN(C)C)Nc1c(NC=O)c1=O,4,13.60751202,-0.29158,0.04896,-7.934300012,1.332270144,18.75191257 00291836_DHBD, CC(C)[C@@H](CN(C)C)Nc1c(NCCCN2CCCC2=O)c(=O)c(=O)c1=O,5,49.23528181,-0.29264,-0.03277,-7.963144096,-0.891717578,8.033514495 00291873_DHBD, CC(C)[C@@H](CN(C)C)Nc1c(NCCN)c(=O)c1=O,2,18.48963792,-0.26784,0.04745,-7.288301376,1.29118093,18.55388515 00291989_DHBD, CC(C)[C@@H](CN(C)C)Nc1c(NC[C@@H]2CCCCC2=O)c(=O)c1=O,2,15.90239778,-0.27448,0.02934,-7.468985072,0.798382476,16.17886754 00292023_DHBD, CC(C)[C@@H](CN(C)C)Nc1c(NCc2c(F)c(F)c(F)c(F)c2F)c1=O,4,9.143768928,-0.28933,0.02495,-7.873074362,0.67892443,15.60314544 00292693_DHBD, CC(C)[C@@H](CN(C)C)Nc1c(Nc2ccc(I)cc2)c(=O)c1=O,2,38.19702939,-0.29163,0.00434,-7.935660582,0.118097476,12.90026786 00292786_DHBD, CC(C)[C@@H](CN(C)C)Nc1c(Nc2ccc3ccccc3c2-c2c(P(c3ccccc3)c3ccccc3)ccc3ccccc23)c(=S)c1=S,3,29.8059836,-0.26457,-0.01859,-7.199320098,-0.505859926,9.893136235 00293295_DHBD, CC(C)[C@@H](CP(c1ccccc1)c1ccccc1)NC(=O)N[C@@H]1CCCC[C@H]1/N=C/c1cc(OC(=O)C(C)(C)C)cc(C(C)(C)C)c1O,0,6.087539889,-0.28414,0.01056,-7.731847196,0.287352384,13.71598346 00293523_DHBD, CC(C)[C@@H](CP(c1ccccc1)c1ccccc1)NC(=S)NC(=O)C1=CCCC1,1,34.89930883,-0.28686,0.008,-7.805862204,0.2176912,13.38025486 00294781_DHBD, CC(C)[C@@H](CP(c1ccccc1)c1ccccc1)Nc1c(NCC(N)=O)c1=O,4,9.554155597,-0.28683,0.02011,-7.805045862,0.547221254,14.96840854 00294842_DHBD, CC(C)[C@@H](CP(c1ccccc1)c1ccccc1)Nc1c(NCCCc2c[nH]cn2)c(=O)c(=O)c1=O,5,22.16905854,-0.2805,-0.01822,-7.6327977,-0.495791708,9.94165951 00294870_DHBD, CC(C)[C@@H](CP(c1ccccc1)c1ccccc1)Nc1c(NCCN2CCOCC2)c(=O)c(=O)c1=O,5,44.86087145,-0.28387,-0.04337,-7.724500118,-1.180158418,6.64338823 00295095_DHBD, CC(C)[C@@H](CP(c1ccccc1)c1ccccc1)Nc1c(N[C@@H](C(=O)N(C)Cc2ccccc2)C(C)(C)C)c(=O)c1=O,2,20.29798981,-0.28084,0.03114,-7.642049576,0.847362996,16.41492672 00295138_DHBD, CC(C)[C@@H](CP(c1ccccc1)c1ccccc1)Nc1c(N[C@@H](Cc2c[nH]cn2)C(=O)O)c(=O)c(=O)c1=O,5,34.40452331,-0.28401,-0.03059,-7.728309714,-0.832396726,8.319408388 00295263_DHBD, CC(C)[C@@H](CP(c1ccccc1)c1ccccc1)Nc1c(N[C@H](C(=O)N(C)C)C(C)(C)C)c(=O)c1=O,2,31.89575771,-0.28002,0.0243,-7.619736228,0.66123702,15.51790185 00295362_DHBD, CC(C)[C@@H](CP(c1ccccc1)c1ccccc1)Nc1c(N[C@H]2CC[C@H](C)CC2)c(=O)c(=O)c1=O,5,27.10104285,-0.27874,-0.02006,-7.584905636,-0.545860684,9.700354573 00295621_DHBD, CC(C)[C@@H](CP(c1ccccc1)c1ccccc1)Nc1c(Nc2ccc(C(=O)O)cc2)c1=O,4,11.61835398,-0.28194,0.00975,-7.671982116,0.26531115,13.60975683 00295730_DHBD, CC(C)[C@@H](CP(c1ccccc1)c1ccccc1)Nc1c(Nc2ccc([N+](=O)[O-])cc2Cl)c(=O)c(=O)c1=O,5,59.46791571,-0.29844,-0.04984,-8.120970216,-1.356216176,5.794886633 00295974_DHBD, CC(C)[C@@H](CP(c1ccccc1)c1ccccc1)Nc1c(Nc2nc(-c3ccccc3)nc3ccccc23)c(=O)c(=O)c1=O,5,53.83639534,-0.28744,-0.04063,-7.821644816,-1.105599182,7.002722756 00296045_DHBD, CC(C)[C@@H](CP(c1ccccc1)c1ccccc1)Nc1c(Nc2nnc(-c3ccncc3)s2)c1=O,4,4.880159498,-0.28663,-0.01428,-7.799603582,-0.388578792,10.45836682 00297180_DHBD, CC(C)[C@H](C(=O)NS(=O)(=O)Nc1c(F)c(F)c(F)c(F)c1F)c1ccc(Cl)cc1,6,31.33702955,-0.33331,0.01278,-9.069831734,0.347761692,14.00712312 00297246_DHBD, CC(C)[C@H](C(=O)NS(=O)(=O)Nc1ccc(NS(C)(=O)=O)c(Oc2ccccc2)c1)c1ccc(Cl)cc1,6,6.275934928,-0.3074,0.0177,-8.36478436,0.48164178,14.65235153 00297961_DHBD, CC(C)[C@H](C(=O)Nc1c(NC[C@@H]2C[C@@H]3C[C@H]2[C@H]2[C@H]4C=C[C@H](C4)[C@@H]32)c(=S)c1=S)c1ccc(Cl)cc1,3,14.88771757,-0.28518,-0.03088,-7.760147052,-0.840288032,8.281376631 00298020_DHBD, CC(C)[C@H](C(=O)Nc1c(NCc2ccccc2[N+](=O)[O-])c(=O)c1=O)c1ccc(Cl)cc1,2,10.8333989,-0.30365,-0.04761,-8.26274161,-1.295534754,6.087337725 00298103_DHBD, CC(C)[C@H](C(=O)Nc1c(N[C@@H](CP(c2ccccc2)c2ccccc2)[C@@H](C)O[Si](C)(C)C)c(=O)c(=O)c1=O)c1ccc(Cl)cc1,5,60.00684929,-0.29661,-0.0386,-8.071173354,-1.05036004,7.26894505 00298409_DHBD, CC(C)[C@H](C(=O)Nc1c(Nc2c(F)cc(F)cc2Br)c(=S)c1=S)c1ccc(Cl)cc1,3,53.74728063,-0.28984,-0.03055,-7.886952176,-0.83130827,8.324654147 00299201_DHBD, CC(C)[C@H](C)NC(=O)NCc1ccccc1,0,16.04014635,-0.31722,0.05018,-8.632000308,1.365468052,18.91190824 00299991_DHBD, CC(C)[C@H](C)NS(=O)(=O)NCC1CCCCC1,6,54.15047509,-0.33878,0.08459,-9.218678092,2.301812326,23.42457284 00300115_DHBD, CC(C)[C@H](C)NS(=O)(=O)N[C@H](C(=O)N1CCC[C@@H]1c1ccccc1)C(C)(C)C,6,12.11816562,-0.31791,0.04554,-8.650776174,1.239207156,18.30340014 00300340_DHBD, CC(C)[C@H](C)Nc1c(NC(=O)C(Cl)(Cl)Cl)c(=O)c1=O,2,31.63061122,-0.31034,-0.01342,-8.444785876,-0.365176988,10.57115065 00300413_DHBD, CC(C)[C@H](C)Nc1c(NC(=O)OC(C)(C)C)c(=S)c1=S,3,28.55109676,-0.2764,-0.01952,-7.52123096,-0.531166528,9.771172327 00300430_DHBD, CC(C)[C@H](C)Nc1c(NC(=O)[C@@H](C)C2=CCCCC2)c1=O,4,12.20981294,-0.28899,0.05572,-7.863822486,1.516219208,19.63844593 00300567_DHBD, CC(C)[C@H](C)Nc1c(NC(=O)c2ccccc2Br)c(=O)c(=O)c1=O,5,77.83470191,-0.30535,-0.0469,-8.30900099,-1.27621466,6.180449955 00300630_DHBD, CC(C)[C@H](C)Nc1c(NC(CO)CO)c1=O,4,38.16285554,-0.27715,0.08497,-7.54163951,2.312152658,23.47440756 00301057_DHBD, CC(C)[C@H](C)Nc1c(N[C@@H](C)C(C)C)c(=S)c1=S,3,7.079170239,-0.26395,-0.00024,-7.18244903,-0.006530736,12.2996284 00301500_DHBD, CC(C)[C@H](C)Nc1c(Nc2cc(F)c(F)c(F)c2F)c(=O)c1=O,2,30.16333895,-0.29141,0.00672,-7.929674074,0.182860608,13.21239055 00301545_DHBD, CC(C)[C@H](C)Nc1c(Nc2ccc(/N=N/c3ccccc3)cc2)c(=S)c1=S,3,19.13081923,-0.27538,-0.03775,-7.493475332,-1.02723035,7.380417439 00301612_DHBD, CC(C)[C@H](C)Nc1c(Nc2ccc(Cl)cc2)c(=O)c1=O,2,25.73608209,-0.28707,0.00777,-7.811576598,0.211432578,13.35009174 00301619_DHBD, CC(C)[C@H](C)Nc1c(Nc2ccc(F)c(Cl)c2)c(=O)c(=O)c1=O,5,51.55725302,-0.28978,-0.04266,-7.885319492,-1.160838324,6.736500461 00301805_DHBD, CC(C)[C@H](C)Nc1c(Nc2ccccc2-c2ccc3ccccc3n2)c(=S)c1=S,3,22.28659044,-0.26868,-0.01633,-7.311158952,-0.444362162,10.18952165 00301847_DHBD, CC(C)[C@H](C)Nc1c(Nc2ccccc2C#CC#C[Si](C)(C)C)c(=O)c(=O)c1=O,5,49.43031814,-0.28266,-0.03488,-7.691574324,-0.949133632,7.756800682 00301939_DHBD, CC(C)[C@H](C)Nc1c(Nc2nc(C(C)(C)C)c[nH]2)c(=O)c(=O)c1=O,5,50.601589,-0.28995,-0.04462,-7.88994543,-1.214172668,6.479458246 00302289_DHBD, CC(C)[C@H](NC(=O)NCCSCc1[nH]cnc1Br)P(=O)(Oc1ccccc1)Oc1ccccc1,0,7.028630947,-0.29493,0.03575,-8.025458202,0.97280755,17.0195005 00302322_DHBD, CC(C)[C@H](NC(=O)NC[C@@H](C(=O)N[C@H](C(=O)OC(C)(C)C)C(C)C)C(F)(F)F)C(=O)O,0,32.73931899,-0.33821,0.0603,-9.203167594,1.64084742,20.23908539 00302323_DHBD, CC(C)[C@H](NC(=O)NC[C@@H](C)O)C(=O)O,0,33.71292063,-0.32789,0.06392,-8.922345946,1.739352688,20.71382662 00302478_DHBD, CC(C)[C@H](NC(=O)N[C@H](C(=O)N1CCC[C@@H]1c1cc2cccc3ccc4cccc1c4c32)C(C)(C)C)P(=O)(Oc1ccccc1)Oc1ccccc1,0,23.03605866,-0.26775,-0.0097,-7.28585235,-0.26395058,11.05900628 00302939_DHBD, CC(C)[C@H](NC(=O)[C@H](CNC(=O)NC(=O)c1ccccc1F)C(F)(F)F)C(=O)OC(C)(C)C,0,41.22895226,-0.3438,-0.0027,-9.35527932,-0.07347078,11.97701419 00303265_DHBD, CC(C)[C@H](NC(=O)[C@H](CNC(=O)Nc1ccccc1SC(C)(C)C)C(F)(F)F)C(=O)OC(C)(C)C,0,3.596489945,-0.3117,0.0245,-8.48179338,0.6666793,15.54413065 00303332_DHBD, CC(C)[C@H](NC(=O)[C@H](CNC(=S)NC(=O)[C@H](c1ccc(Cl)cc1)C(C)C)C(F)(F)F)C(=O)OC(C)(C)C,1,56.01007422,-0.31574,-0.00206,-8.591727436,-0.056055484,12.06094634 00303519_DHBD, CC(C)[C@H](NC(=O)[C@H](CNC(=S)N[C@@H]1[C@@H](CC2CCCCC2)[C@H]2CC[C@]1(C)C2(C)C)C(F)(F)F)C(=O)OC(C)(C)C,1,14.99456791,-0.30039,0.04688,-8.174032446,1.275670432,18.47913308 00303593_DHBD, CC(C)[C@H](NC(=O)[C@H](CNC(=S)Nc1cc2ccc(O)cc2oc1=O)C(F)(F)F)C(=O)OC(C)(C)C,1,25.18849745,-0.27789,-0.01833,-7.561775946,-0.498784962,9.927233671 00303881_DHBD, CC(C)[C@H](NC(=O)[C@H](CNS(=O)(=O)NC[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2)C(F)(F)F)C(=O)OC(C)(C)C,6,76.5391823,-0.3355,0.05095,-9.1294247,1.38642083,19.01288911 00303946_DHBD, CC(C)[C@H](NC(=O)[C@H](CNS(=O)(=O)N[C@H](C(=O)N(C)C)C(C)(C)C)C(F)(F)F)C(=O)OC(C)(C)C,6,48.08127301,-0.32786,0.06575,-8.921529604,1.78914955,20.95382012 00304148_DHBD, CC(C)[C@H](NC(=O)[C@H](CNc1c(N/C(=N/c2ccccc2)c2ccccc2)c(=S)c1=S)C(F)(F)F)C(=O)OC(C)(C)C,3,38.77270623,-0.28382,-0.02764,-7.723139548,-0.752123096,8.70628315 00304542_DHBD, CC(C)[C@H](NC(=O)[C@H](CNc1c(NCC(=O)O)c(=O)c(=O)c1=O)C(F)(F)F)C(=O)OC(C)(C)C,5,17.83429368,-0.28937,-0.02706,-7.874162818,-0.736340484,8.782346663 00304642_DHBD, CC(C)[C@H](NC(=O)[C@H](CNc1c(NCCN2CCCCC2)c(=O)c(=O)c1=O)C(F)(F)F)C(=O)OC(C)(C)C,5,43.95487626,-0.28479,-0.03159,-7.749534606,-0.859608126,8.1882644 00304665_DHBD, CC(C)[C@H](NC(=O)[C@H](CNc1c(NCCOP2N(c3ccccc3)CCN2c2ccccc2)c1=O)C(F)(F)F)C(=O)OC(C)(C)C,4,18.59794783,-0.28237,0.03657,-7.683683018,0.995120898,17.12703857 00304755_DHBD, CC(C)[C@H](NC(=O)[C@H](CNc1c(NC[C@@H]2CCCCC2=O)c(=O)c1=O)C(F)(F)F)C(=O)OC(C)(C)C,2,14.69580293,-0.28625,0.02317,-7.78926325,0.630488138,15.36970914 00305384_DHBD, CC(C)[C@H](NC(=O)[C@H](CNc1c(Nc2ccc(C(=O)C(F)(F)F)cc2)c(=S)c1=S)C(F)(F)F)C(=O)OC(C)(C)C,3,16.50182308,-0.287,-0.04626,-7.8096718,-1.258799364,6.264382107 00305444_DHBD, CC(C)[C@H](NC(=O)[C@H](CNc1c(Nc2ccc(F)cc2)c(=S)c1=S)C(F)(F)F)C(=O)OC(C)(C)C,3,23.73726485,-0.26903,-0.01472,-7.320682942,-0.400551808,10.40066347 00305522_DHBD, CC(C)[C@H](NC(=O)[C@H](CNc1c(Nc2ccc3cc4ccccc4cc3c2)c(=O)c(=O)c1=O)C(F)(F)F)C(=O)OC(C)(C)C,5,53.83998382,-0.27499,-0.04173,-7.482862886,-1.135531722,6.85846437 00305643_DHBD, CC(C)[C@H](NC(=O)[C@H](CNc1c(Nc2ccccc2/N=C/c2ccc([N+](=O)[O-])cc2)c(=O)c1=O)C(F)(F)F)C(=O)OC(C)(C)C,2,18.13528137,-0.28478,-0.05458,-7.749262492,-1.485198212,5.173264133 00305694_DHBD, CC(C)[C@H](NC(=O)[C@H](CNc1c(Nc2ccccc2NC(=O)c2cccc(N)c2)c(=O)c(=O)c1=O)C(F)(F)F)C(=O)OC(C)(C)C,5,30.29387086,-0.28272,-0.03251,-7.693207008,-0.884642614,8.067611932 00306105_DHBD, CC(C)[C@H](NC(=S)NCCSCc1c[nH]cn1)C(=O)O,1,13.4192126,-0.28734,0.05864,-7.818923676,1.595676496,20.02138637 00306127_DHBD, CC(C)[C@H](NC(=S)NCCc1cccs1)C(=O)O,1,8.800800272,-0.29153,0.04717,-7.932939442,1.283561738,18.51716484 00306279_DHBD, CC(C)[C@H](NC(=S)N[C@@H]1C[C@@H]2C[C@H]([C@H]1C)C2(C)C)P(=O)(Oc1ccccc1)Oc1ccccc1,1,5.894919423,-0.29114,0.0403,-7.922326996,1.09661942,17.61620564 00306730_DHBD, CC(C)[C@H](NS(=O)(=O)NC(=O)Cc1ccccc1)P(=O)(Oc1ccccc1)Oc1ccccc1,6,60.03973434,-0.32831,0.02421,-8.933774734,0.658787994,15.50609889 00307283_DHBD, CC(C)[C@H](NS(=O)(=O)Nc1cc[n+]([O-])cc1)P(=O)(Oc1ccccc1)Oc1ccccc1,6,7.16571222,-0.29142,0.00525,-7.929946188,0.14285985,13.01960889 00307402_DHBD, CC(C)[C@H](NS(=O)(=O)Nc1cccc(CO)c1)C(=O)O,6,5.966264174,-0.31528,0.03032,-8.579210192,0.825049648,16.30738865 00307834_DHBD, CC(C)[C@H](Nc1c(NC(=O)[C@H]2SC(N)=C(C#N)[C@@H]2c2ccc(Cl)cc2)c1=O)C(=O)O,4,1.043636465,-0.30356,0.01336,-8.260292584,0.363544304,14.08318663 00307958_DHBD, CC(C)[C@H](Nc1c(NC(=O)c2ccc(F)cc2)c(=O)c1=O)C(=O)O,2,19.56245489,-0.3056,-0.01512,-8.31580384,-0.411436368,10.34820587 00308026_DHBD, CC(C)[C@H](Nc1c(NC(=O)c2cccc3ccccc23)c1=O)C(=O)O,4,19.49549843,-0.31007,-0.01761,-8.437438798,-0.479192754,10.02165734 00308032_DHBD, CC(C)[C@H](Nc1c(NC(=O)c2ccccc2)c(=S)c1=S)C(=O)O,3,32.50219957,-0.28177,-0.03186,-7.667356178,-0.866955204,8.152855524 00308228_DHBD, CC(C)[C@H](Nc1c(NC2([C@H](COCc3ccccc3)NC(=O)OC(C)(C)C)COC2)c(=O)c(=O)c1=O)C(=O)O,5,22.43230858,-0.30229,-0.03892,-8.225734106,-1.059067688,7.226978974 00308331_DHBD, CC(C)[C@H](Nc1c(NCC(=O)O)c1=O)P(=O)(Oc1ccccc1)Oc1ccccc1,4,8.831736343,-0.28873,0.03791,-7.856747522,1.031584174,17.30277151 00308693_DHBD, CC(C)[C@H](Nc1c(NCN2CCCCC2)c(=O)c(=O)c1=O)P(=O)(Oc1ccccc1)Oc1ccccc1,5,24.63405878,-0.28008,-0.02373,-7.621368912,-0.645726522,9.21905614 00308864_DHBD, CC(C)[C@H](Nc1c(NCc2ccc3c(c2)OCO3)c(=O)c(=O)c1=O)C(=O)O,5,26.70154289,-0.28644,-0.02774,-7.794433416,-0.754844236,8.693168751 00309153_DHBD, CC(C)[C@H](Nc1c(N[C@@H](c2ccccc2)[C@H](C)N(C)C)c(=O)c(=O)c1=O)P(=O)(Oc1ccccc1)Oc1ccccc1,5,39.88730513,-0.29034,-0.0361,-7.900557876,-0.98233154,7.596805018 00309241_DHBD, CC(C)[C@H](Nc1c(N[C@@H]2CCCC[C@H]2NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(=O)c(=O)c1=O)P(=O)(Oc1ccccc1)Oc1ccccc1,5,45.93630445,-0.29553,-0.03192,-8.041785042,-0.868587888,8.144986885 00309854_DHBD, CC(C)[C@H](Nc1c(Nc2cc(Cl)ccc2Cl)c(=O)c1=O)C(=O)O,2,16.67737443,-0.29285,0.00603,-7.96885849,0.164084742,13.1219012 00309921_DHBD, CC(C)[C@H](Nc1c(Nc2cc[nH]n2)c(=S)c1=S)P(=O)(Oc1ccccc1)Oc1ccccc1,3,34.55318478,-0.27687,-0.01417,-7.534020318,-0.385585538,10.47279266 00310476_DHBD, CC(C)[C@H](Nc1c(Nc2ccccc2-c2ccc3ccccc3n2)c(=O)c(=O)c1=O)C(=O)O,5,37.1862672,-0.28433,-0.0332,-7.737017362,-0.90341848,7.977122581 00310564_DHBD, CC(C)[C@H](Nc1c(Nc2ccccc2C#CC#C[Si](C)(C)C)c(=O)c(=O)c1=O)C(=O)O,5,37.46805348,-0.28879,-0.03834,-7.858380206,-1.043285076,7.303042486 00310702_DHBD, CC(C)[C@H](Nc1c(Nc2nc(-c3ccc(Br)cc3)cs2)c(=O)c1=O)C(=O)O,2,0.737447441,-0.28249,-0.00482,-7.686948386,-0.131158948,11.69898894 00310894_DHBD, CC(C)[C@H](Nc1c(Nc2nncs2)c(=O)c1=O)C(=O)O,2,0.045718932,-0.29699,-0.00584,-8.081513686,-0.158914576,11.56522207 00311026_DHBD, CC(C)[Si](OCCNC(=O)NCC(N)=O)(C(C)C)C(C)C,0,5.308655109,-0.32404,0.07764,-8.817582056,2.112693096,22.51312213 00311388_DHBD, CC(C)[Si](OCCNC(=S)NC(=O)c1ccc(-c2ccc(Cl)cc2C(F)(F)F)o1)(C(C)C)C(C)C,1,42.29418912,-0.29647,-0.01985,-8.067363758,-0.54014629,9.727894811 00312024_DHBD, CC(C)[Si](OCCNS(=O)(=O)Nc1c(-c2ccccc2)nc(-c2ccccc2)nc1-c1ccccc1)(C(C)C)C(C)C,6,44.80748726,-0.30758,-0.00857,-8.369682412,-0.233201698,11.20719899 00312649_DHBD, CC(C)[Si](OCCNc1c(NCCCN2CCOCC2)c(=S)c1=S)(C(C)C)C(C)C,3,8.05099445,-0.26764,-0.00233,-7.282859096,-0.063402562,12.02553747 00312677_DHBD, CC(C)[Si](OCCNc1c(NCCN)c(=S)c1=S)(C(C)C)C(C)C,3,18.68542478,-0.26584,-0.00149,-7.233878576,-0.040544986,12.13569842 00312712_DHBD, CC(C)[Si](OCCNc1c(NCCSCc2c[nH]cn2)c(=O)c1=O)(C(C)C)C(C)C,2,0.639245164,-0.2677,0.04348,-7.28449178,1.183151672,18.03324352 00313481_DHBD, CC(C)[Si](OCCNc1c(Nc2ccc(N(C)C)cc2)c(=S)c1=S)(C(C)C)C(C)C,3,2.282751015,-0.2485,-0.00375,-6.7620329,-0.10204275,11.83931301 00313944_DHBD, CC(C)c1cc(C(C)C)c(C(NC(=O)NC(C)(C)/C(=N/NC(=O)c2ccccc2O)N(C)c2ccccc2)c2c(C(C)C)cc(C(C)C)cc2C(C)C)c(C(C)C)c1,0,44.90885975,-0.27764,0.01148,-7.554973096,0.312386872,13.83663593 00314433_DHBD, CC(C)c1cc(C(C)C)c(C(NC(=S)NCCOP2N(c3ccccc3)CCN2c2ccccc2)c2c(C(C)C)cc(C(C)C)cc2C(C)C)c(C(C)C)c1,1,24.28265927,-0.2849,0.04237,-7.75252786,1.152947018,17.8876737 00314770_DHBD, CC(C)c1cc(C(C)C)c(C(NS(=O)(=O)NC(=O)[C@H]2CC2(C)C)c2c(C(C)C)cc(C(C)C)cc2C(C)C)c(C(C)C)c1,6,101.8632267,-0.30665,0.0394,-8.34437581,1.07212916,17.49817606 00315366_DHBD, CC(C)c1cc(C(C)C)c(C(Nc2c(NC(=O)c3ccc(CCl)cc3)c2=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)c(C(C)C)c1,4,23.77034807,-0.28856,-0.01614,-7.852121584,-0.439191996,10.214439 00315780_DHBD, CC(C)c1cc(C(C)C)c(C(Nc2c(NC[C@@H]3CCCCC3=O)c(=O)c2=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)c(C(C)C)c1,2,5.482629797,-0.27831,0.0306,-7.573204734,0.83266884,16.34410897 00316286_DHBD, CC(C)c1cc(C(C)C)c(C(Nc2c(Nc3c(F)cccc3F)c2=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)c(C(C)C)c1,4,1.749630526,-0.2757,0.03851,-7.50218298,1.047911014,17.38145791 00316417_DHBD, CC(C)c1cc(C(C)C)c(C(Nc2c(Nc3ccc(Br)c(C(F)(F)F)c3)c(=S)c2=S)c2c(C(C)C)cc(C(C)C)cc2C(C)C)c(C(C)C)c1,3,25.08193635,-0.27588,-0.02864,-7.507081032,-0.779334496,8.575139163 00316457_DHBD, CC(C)c1cc(C(C)C)c(C(Nc2c(Nc3ccc(C(N)=O)cc3)c(=S)c2=S)c2c(C(C)C)cc(C(C)C)cc2C(C)C)c(C(C)C)c1,3,21.44809383,-0.26766,-0.02068,-7.283403324,-0.562731752,9.619045301 00316821_DHBD, CC(C)c1cc(C(C)C)c(C(Nc2c(Nc3nc4ccccc4[nH]3)c(=S)c2=S)c2c(C(C)C)cc(C(C)C)cc2C(C)C)c(C(C)C)c1,3,1.300510305,-0.27171,-0.03043,-7.393609494,-0.828042902,8.340391426 00317173_DHBD, CC(C)c1cc(C(C)C)c(S(=O)NC(=O)Nc2c(F)cccc2F)c(C(C)C)c1,0,48.48749401,-0.31841,0.02197,-8.664381874,0.597834458,15.21233636 00317307_DHBD, CC(C)c1cc(C(C)C)c(S(=O)NC(=O)Nc2nc3ccccc3[nH]2)c(C(C)C)c1,0,16.24354458,-0.28687,0.01311,-7.806134318,0.356741454,14.05040063 00317394_DHBD, CC(C)c1cc(C(C)C)c(S(=O)NC(=S)NC(=O)c2ccco2)c(C(C)C)c1,1,33.14220201,-0.29437,-0.00727,-8.010219818,-0.197826878,11.37768617 00317423_DHBD, CC(C)c1cc(C(C)C)c(S(=O)NC(=S)NC=O)c(C(C)C)c1,1,25.36332929,-0.29922,0.00254,-8.142195108,0.069116956,12.66420869 00317488_DHBD, CC(C)c1cc(C(C)C)c(S(=O)NC(=S)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(C(C)C)c1,1,12.48942641,-0.30272,-0.00095,-8.237435008,-0.02585083,12.20651617 00317511_DHBD, CC(C)c1cc(C(C)C)c(S(=O)NC(=S)N[C@@H](C(C)(C)C)P(=O)(Oc2ccccc2)Oc2ccccc2)c(C(C)C)c1,1,9.031410046,-0.29818,0.00366,-8.113895252,0.099593724,12.81108995 00317712_DHBD, CC(C)c1cc(C(C)C)c(S(=O)NC(=S)Nc2ccccc2C#CC#C[Si](C)(C)C)c(C(C)C)c1,1,19.34022138,-0.29477,-0.0151,-8.021104378,-0.41089214,10.35082875 00318106_DHBD, CC(C)c1cc(C(C)C)c(S(=O)NS(=O)(=O)Nc2ccc3c(c2)CC[C@@]32OC(=O)NC2=O)c(C(C)C)c1,6,16.3992592,-0.32524,0.0132,-8.850235736,0.35919048,14.06220359 00318335_DHBD, CC(C)c1cc(C(C)C)c(S(=O)Nc2c(NC(=O)[C@H]3CCC(=O)N3)c2=O)c(C(C)C)c1,4,16.51740739,-0.30779,0.00809,-8.375396806,0.220140226,13.39205781 00318734_DHBD, CC(C)c1cc(C(C)C)c(S(=O)Nc2c(NCCc3c[nH]cn3)c(=S)c2=S)c(C(C)C)c1,3,2.082952255,-0.27181,-0.00856,-7.396330634,-0.232929584,11.20851043 00318760_DHBD, CC(C)c1cc(C(C)C)c(S(=O)Nc2c(NCCc3cccs3)c(=O)c(=O)c2=O)c(C(C)C)c1,5,8.523699882,-0.29511,-0.02665,-8.030356254,-0.72518381,8.836115697 00318874_DHBD, CC(C)c1cc(C(C)C)c(S(=O)Nc2c(NCc3ccccc3[N+](=O)[O-])c(=S)c2=S)c(C(C)C)c1,3,6.706452695,-0.27359,-0.03377,-7.444766926,-0.918928978,7.902370508 00318949_DHBD, CC(C)c1cc(C(C)C)c(S(=O)Nc2c(N[C@@H](C)c3cccc(Cl)c3)c(=O)c2=O)c(C(C)C)c1,2,3.917382439,-0.29654,0.00895,-8.069268556,0.24354203,13.50484164 00319863_DHBD, CC(C)c1cc(C(C)C)c(S(=O)Nc2c(Nc3ncccc3-c3ccccc3)c2=O)c(C(C)C)c1,4,12.40400685,-0.27739,0.01219,-7.548170246,0.331706966,13.92974816 00320295_DHBD, CC(C)c1ccc(Cl)c(S(=O)(=O)NC(=O)Nc2ccccc2B(F)F)c1,0,9.336559913,-0.32095,-0.00553,-8.73349883,-0.150479042,11.60587671 00320446_DHBD, CC(C)c1ccc(Cl)c(S(=O)(=O)NC(=S)NCC2CCCCC2)c1,1,22.61227864,-0.29787,0.00264,-8.105459718,0.071838096,12.67732308 00320454_DHBD, CC(C)c1ccc(Cl)c(S(=O)(=O)NC(=S)NCCCCCc2cnc[nH]2)c1,1,21.72637232,-0.29744,0.00594,-8.093758816,0.161635716,13.11009824 00320563_DHBD, CC(C)c1ccc(Cl)c(S(=O)(=O)NC(=S)N[C@@H]2C[C@@H]3C[C@H]([C@H]2C)C3(C)C)c1,1,28.11435171,-0.30121,0.01954,-8.196345794,0.531710756,14.89365647 00320666_DHBD, CC(C)c1ccc(Cl)c(S(=O)(=O)NC(=S)Nc2ccc(Cl)c(S(N)(=O)=O)c2O)c1,1,21.139033,-0.30821,-0.01096,-8.386825594,-0.298236944,10.89376486 00320845_DHBD, CC(C)c1ccc(Cl)c(S(=O)(=O)NS(=O)(=O)NC(C)(C)/C(=N/NC(=O)c2ccccc2O)N(C)c2ccccc2)c1,6,28.19234552,-0.27438,-0.00796,-7.466263932,-0.216602744,11.28719682 00321731_DHBD, CC(C)c1ccc(Cl)c(S(=O)(=O)Nc2c(NCCSCc3c[nH]cn3)c(=O)c2=O)c1,2,11.20874677,-0.29935,0.00592,-8.14573259,0.161091488,13.10747536 00322221_DHBD, CC(C)c1ccc(Cl)c(S(=O)(=O)Nc2c(N[C@H]3C[C@H](N4CCCCCC4)c4ccccc4N(C)C3=O)c2=O)c1,4,54.00974495,-0.29055,0.00243,-7.90627227,0.066123702,12.64978285 00323214_DHBD, CC(C)c1ccc2c(c1)CCC1[C@]2(C)CCC[C@@]1(C)CNC(=O)Nc1cc(CN2CCCC2)c(O)c(CN2CCCC2)c1,0,25.45864089,-0.2695,0.05662,-7.3334723,1.540709468,19.75647552 00323808_DHBD, CC(C)c1ccc2c(c1)CCC1[C@]2(C)CCC[C@@]1(C)CNS(=O)(=O)NC(=O)Cc1ccccc1,6,29.77299006,-0.30322,0.03157,-8.251040708,0.859063898,16.47131864 00324021_DHBD, CC(C)c1ccc2c(c1)CCC1[C@]2(C)CCC[C@@]1(C)CNS(=O)(=O)N[C@H](C(=O)NCc1ccccc1)C(C)(C)C,6,59.04189145,-0.30538,0.05351,-8.309817332,1.456082014,19.34861772 00324176_DHBD, CC(C)c1ccc2c(c1)CCC1[C@]2(C)CCC[C@@]1(C)CNS(=O)(=O)Nc1ccccc1C#CC#C[Si](C)(C)C,6,0.783285781,-0.29149,-0.00917,-7.931850986,-0.249528538,11.12851259 00324205_DHBD, CC(C)c1ccc2c(c1)CCC1[C@]2(C)CCC[C@@]1(C)CNS(=O)(=O)Nc1nc[nH]n1,6,61.15262262,-0.3033,0.05613,-8.25321762,1.527375882,19.69221496 00324730_DHBD, CC(C)c1ccc2c(c1)CCC1[C@]2(C)CCC[C@@]1(C)CNc1c(NCCN2CCOCC2)c(=O)c1=O,2,28.50194441,-0.27869,0.03885,-7.583545066,1.05716289,17.42604686 00325262_DHBD, CC(C)c1ccc2c(c1)CCC1[C@]2(C)CCC[C@@]1(C)CNc1c(N[C@H]2[C@H]3C[C@@H]4C[C@H](C3)C[C@H]2C4)c(=O)c1=O,2,5.494508308,-0.27467,0.04072,-7.474155238,1.108048208,17.67128612 00325910_DHBD, CC(C)c1ccc2c(c1)CCC1[C@]2(C)CCC[C@@]1(C)CNc1c(Nc2nccs2)c(=O)c1=O,2,10.84448854,-0.28501,0.00175,-7.755521114,0.04761995,12.56060494 00326130_DHBD, CC(C)c1cccc(C(C)C)c1NC(=O)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1NC1CCCCC1,0,29.79259369,-0.3113,-0.02335,-8.47090882,-0.63538619,9.268890855 00326135_DHBD, CC(C)c1cccc(C(C)C)c1NC(=O)N[C@@H](C(=O)N(C)Cc1ccccc1)C(C)(C)C,0,6.701979257,-0.30721,0.04315,-8.359614194,1.17417191,17.98996601 00326641_DHBD, CC(C)c1cccc(C(C)C)c1NC(=S)N[C@]12CC[C@H](CC1=O)C2(C)C,1,20.5151406,-0.27852,0.04446,-7.578919128,1.209818844,18.16176463 00327505_DHBD, CC(C)c1cccc(C(C)C)c1Nc1c(NC(=O)c2ccccn2)c(=O)c1=O,2,26.22443668,-0.29398,-0.02218,-7.999607372,-0.603548852,9.422329321 00327858_DHBD, CC(C)c1cccc(C(C)C)c1Nc1c(NC[C@@H]2CCCN2C(=O)OC(C)(C)C)c(=S)c1=S,3,6.238082396,-0.27175,-0.00725,-7.39469795,-0.19728265,11.38030905 00328123_DHBD, CC(C)c1cccc(C(C)C)c1Nc1c(N[C@@H]2C[C@@H]3C[C@H]([C@H]2C)C3(C)C)c1=O,4,3.294000264,-0.27577,0.05223,-7.504087778,1.421251422,19.18075341 00328228_DHBD, CC(C)c1cccc(C(C)C)c1Nc1c(N[C@H]2CCCC[C@H]2NS(=O)C(C)(C)C)c(=O)c(=O)c1=O,5,20.98738833,-0.27384,-0.01276,-7.451569776,-0.347217464,10.65770568 00328343_DHBD, CC(C)c1cccc(C(C)C)c1Nc1c(Nc2c(F)cc(O)cc2F)c1=O,4,2.142533018,-0.2748,0.04292,-7.47769272,1.167913288,17.95980289 00328706_DHBD, CC(C)c1cccc(C(C)C)c1Nc1c(Nc2cccc3c2N[C@@H](C)CC3)c(=S)c1=S,3,10.77844818,-0.26511,-0.00875,-7.214014254,-0.23809975,11.18359307 00328732_DHBD, CC(C)c1cccc(C(C)C)c1Nc1c(Nc2ccccc2-c2ccc3ccccc3n2)c(=O)c(=O)c1=O,5,82.08975266,-0.28523,-0.03943,-7.761507622,-1.072945502,7.16009554 00328896_DHBD, CC(C)c1cccc(C(C)C)c1Nc1c(Nc2ncc([N+](=O)[O-])s2)c(=O)c(=O)c1=O,5,47.60085958,-0.30532,-0.06669,-8.308184648,-1.814728266,3.585110448 00329189_DHBD, CC1(C)CC(C)(C)c2cc(NC(=O)Nc3cc(Cl)c(OC(F)(F)[C@@H](F)C(F)(F)F)cc3Cl)ccc2S1,0,46.57603042,-0.27371,0.01624,-7.448032294,0.441913136,14.46088131 00329238_DHBD, CC1(C)CC(C)(C)c2cc(NC(=O)Nc3ccc([N+](=O)[O-])cc3)ccc2S1,0,23.05711848,-0.27769,-0.0254,-7.556333666,-0.69116956,9.000045682 00329352_DHBD, CC1(C)CC(C)(C)c2cc(NC(=S)NC(=O)c3c(F)cccc3F)ccc2S1,1,48.84954496,-0.27775,-0.0081,-7.55796635,-0.22041234,11.26883666 00329837_DHBD, CC1(C)CC(C)(C)c2cc(NS(=O)(=O)N[C@@H](CO)C(=O)O)ccc2S1,6,9.961086628,-0.29015,0.03148,-7.89538771,0.856614872,16.45951568 00329859_DHBD, CC1(C)CC(C)(C)c2cc(NS(=O)(=O)N[C@@H]3c4ccccc4C[C@@H]3O)ccc2S1,6,19.40996013,-0.28437,0.03275,-7.738105818,0.89117335,16.62606854 00330089_DHBD, CC1(C)CC(C)(C)c2cc(Nc3c(NC(=O)CCCBr)c(=S)c3=S)ccc2S1,3,42.06059103,-0.27921,-0.03483,-7.597694994,-0.947773062,7.763357882 00330492_DHBD, CC1(C)CC(C)(C)c2cc(Nc3c(NCCOP4N(c5ccccc5)CCN4c4ccccc4)c(=O)c3=O)ccc2S1,2,21.38502329,-0.27619,0.01394,-7.515516566,0.379326916,14.15925014 00330599_DHBD, CC1(C)CC(C)(C)c2cc(Nc3c(NCc4cc5ccccc5c(-c5c(O)ccc6ccccc56)c4O)c(=O)c(=O)c3=O)ccc2S1,5,55.38480859,-0.27618,-0.03604,-7.515244452,-0.980698856,7.604673657 00330794_DHBD, CC1(C)CC(C)(C)c2cc(Nc3c(N[C@H](CN4CCCCC4)C(C)(C)C)c3=O)ccc2S1,4,13.33160405,-0.26529,0.03457,-7.218912306,0.940698098,16.8647506 00330885_DHBD, CC1(C)CC(C)(C)c2cc(Nc3c(Nc4c(Cl)c(Cl)cc(Cl)c4Cl)c(=S)c3=S)ccc2S1,3,46.46537354,-0.27348,-0.02522,-7.441773672,-0.686271508,9.023651599 00331012_DHBD, CC1(C)CC(C)(C)c2cc(Nc3c(Nc4cc5cccnc5c5ncccc45)c(=O)c3=O)ccc2S1,2,22.40073403,-0.26958,-0.01679,-7.335649212,-0.456879406,10.12919541 00331182_DHBD, CC1(C)CC(C)(C)c2cc(Nc3c(Nc4ccc5c(c4)C(C)(C)CC(C)(C)S5)c3=O)ccc2S1,4,0.182082609,-0.25524,0.03775,-6.945437736,1.02723035,17.28178848 00331329_DHBD, CC1(C)CC(C)(C)c2cc(Nc3c(Nc4ccccc4C(=O)Cc4cccc(Br)c4)c(=S)c3=S)ccc2S1,3,68.04330963,-0.27079,-0.03397,-7.368575006,-0.924371258,7.876141711 00331595_DHBD, CC1(C)C[C@@H]1C(=O)NC(=O)NCCSCc1ccccn1,0,1.934588142,-0.31297,0.00584,-8.516351858,0.158914576,13.09698384 00331916_DHBD, CC1(C)C[C@@H]1C(=O)NC(=S)NCCCC(N)=O,1,171.9236179,-0.30845,0.00823,-8.39335633,0.223949822,13.41041797 00332006_DHBD, CC1(C)C[C@@H]1C(=O)NC(=S)N[C@H]1CC[C@@H](Oc2ccc(C(=O)O)cc2)CC1,1,43.71018871,-0.29472,0.01236,-8.019743808,0.336332904,13.95204264 00332008_DHBD, CC1(C)C[C@@H]1C(=O)NC(=S)N[C@H]1CN(Cc2ccccc2)C[C@@H]1c1ccccc1,1,37.22438401,-0.28479,0.02372,-7.749534606,0.645454408,15.44183834 00332322_DHBD, CC1(C)C[C@@H]1C(=O)NS(=O)(=O)N[C@@H](Cc1ccccc1)c1ccccc1,6,49.95356881,-0.31777,0.05058,-8.646966578,1.376352612,18.96436583 00332336_DHBD, CC1(C)C[C@@H]1C(=O)NS(=O)(=O)N[C@@H]1CCc2ccccc21,6,34.88205086,-0.31765,0.04975,-8.64370121,1.35376715,18.85551632 00332977_DHBD, CC1(C)C[C@@H]1C(=O)Nc1c(NCCc2ccccc2)c(=O)c(=O)c1=O,5,48.76254601,-0.30788,-0.04561,-8.377845832,-1.241111954,6.349625699 00333437_DHBD, CC1(C)C[C@@H]1C(=O)Nc1c(Nc2ccc(Br)cc2)c(=O)c(=O)c1=O,5,72.84258735,-0.30228,-0.05124,-8.225461992,-1.394312136,5.611285051 00333506_DHBD, CC1(C)C[C@@H]1C(=O)Nc1c(Nc2ccc(F)cc2)c(=O)c1=O,2,60.45860522,-0.2975,0.00129,-8.0953915,0.035102706,12.5002787 00333938_DHBD, CC1(C)C[C@@](CO)(CN2CCCC2)Oc2c(NC(=O)NC3=NCCS3)cc(Cl)cc21,0,35.02798286,-0.29036,0.03491,-7.901102104,0.949949974,16.90933955 00334097_DHBD, CC1(C)C[C@@](CO)(CN2CCCC2)Oc2c(NC(=O)Nc3cc4ccc(O)cc4oc3=O)cc(Cl)cc21,0,12.99192943,-0.27944,-0.0082,-7.603953616,-0.22313348,11.25572226 00334254_DHBD, CC1(C)C[C@@](CO)(CN2CCCC2)Oc2c(NC(=S)NC(=O)c3ccc(CCl)cc3)cc(Cl)cc21,1,47.90733343,-0.2903,-0.01398,-7.89946942,-0.380415372,10.49771002 00334839_DHBD, CC1(C)C[C@@](CO)(CN2CCCC2)Oc2c(NS(=O)(=O)Nc3ccc4ccccc4c3-c3c(P(c4ccccc4)c4ccccc4)ccc4ccccc34)cc(Cl)cc21,6,18.59215737,-0.27741,-0.00843,-7.548714474,-0.229392102,11.22555915 00335017_DHBD, CC1(C)C[C@@](CO)(CN2CCCC2)Oc2c(Nc3c(NC(=O)[C@@H]4[C@H](/C=C(\Cl)C(F)(F)F)C4(C)C)c(=O)c(=O)c3=O)cc(Cl)cc21,5,53.94864044,-0.29528,-0.047,-8.034982192,-1.2789358,6.167335557 00335262_DHBD, CC1(C)C[C@@](CO)(CN2CCCC2)Oc2c(Nc3c(NCCC(=O)NCc4ccccc4)c(=O)c3=O)cc(Cl)cc21,2,14.10720601,-0.28879,0.01128,-7.858380206,0.306944592,13.81040713 00335729_DHBD, CC1(C)C[C@@](CO)(CN2CCCC2)Oc2c(Nc3c(Nc4c(Cl)cc(Cl)cc4Cl)c(=O)c(=O)c3=O)cc(Cl)cc21,5,63.50338098,-0.28528,-0.04201,-7.762868192,-1.143150914,6.821744053 00335771_DHBD, CC1(C)C[C@@](CO)(CN2CCCC2)Oc2c(Nc3c(Nc4c5ccccc5nc5ccccc45)c(=S)c3=S)cc(Cl)cc21,3,33.13596065,-0.2683,-0.04053,-7.30081862,-1.102878042,7.015837154 00335909_DHBD, CC1(C)C[C@@](CO)(CN2CCCC2)Oc2c(Nc3c(Nc4ccc(CCO)cc4)c(=O)c(=O)c3=O)cc(Cl)cc21,5,55.39198108,-0.28174,-0.03883,-7.666539836,-1.056618662,7.238781933 00336044_DHBD, CC1(C)C[C@@](CO)(CN2CCCC2)Oc2c(Nc3c(Nc4cccc(/N=N/c5cccc([N+](=O)[O-])c5)c4)c3=O)cc(Cl)cc21,4,52.79594474,-0.27095,-0.04123,-7.37292883,-1.121926022,6.924036363 00336060_DHBD, CC1(C)C[C@@](CO)(CN2CCCC2)Oc2c(Nc3c(Nc4cccc(Cl)c4Cl)c3=O)cc(Cl)cc21,4,2.112715477,-0.27244,0.0253,-7.413473816,0.68844842,15.64904584 00336453_DHBD, CC1(C)OB(c2ccccc2NC(=O)N[C@@H](CO)Cc2ccccc2)OC1(C)C,0,4.34514381,-0.28611,0.03098,-7.785453654,0.843009172,16.39394368 00336473_DHBD, CC1(C)OB(c2ccccc2NC(=O)N[C@H](CO)c2ccccc2)OC1(C)C,0,43.52758964,-0.29668,0.04053,-8.073078152,1.102878042,17.64636876 00336534_DHBD, CC1(C)OB(c2ccccc2NC(=O)Nc2ccc(C(=O)O)cc2)OC1(C)C,0,14.87102891,-0.29045,0.0097,-7.90355113,0.26395058,13.60319963 00336750_DHBD, CC1(C)OB(c2ccccc2NC(=S)NCCc2ccc(O)cc2)OC1(C)C,1,34.27790304,-0.27873,0.01389,-7.584633522,0.377966346,14.15269294 00337036_DHBD, CC1(C)OB(c2ccccc2NS(=O)(=O)NC(c2ccccc2)(c2ccccc2)[C@@H]2CCCN2Cc2ccccc2)OC1(C)C,6,66.19594603,-0.30126,0.03537,-8.197706364,0.962467218,16.96966579 00337138_DHBD, CC1(C)OB(c2ccccc2NS(=O)(=O)N[C@@H]2[C@@H](CC3CCCCC3)[C@H]3CC[C@]2(C)C3(C)C)OC1(C)C,6,86.3701323,-0.31595,0.02727,-8.59744183,0.742054878,15.90739949 00337207_DHBD, CC1(C)OB(c2ccccc2NS(=O)(=O)Nc2ccc(Cl)c(S(N)(=O)=O)c2O)OC1(C)C,6,56.86229636,-0.29819,-0.00007,-8.114167366,-0.001904798,12.32192288 00337499_DHBD, CC1(C)OB(c2ccccc2Nc2c(NC(=O)c3cccc(Oc4ccc(C(F)(F)F)cc4Cl)c3)c(=O)c(=O)c2=O)OC1(C)C,5,58.00967611,-0.29217,-0.04604,-7.950354738,-1.252812856,6.293233785 00337785_DHBD, CC1(C)OB(c2ccccc2Nc2c(NCN3CCCCC3)c(=S)c2=S)OC1(C)C,3,10.97053154,-0.26076,-0.01126,-7.095644664,-0.306400364,10.85442166 00338017_DHBD, CC1(C)OB(c2ccccc2Nc2c(N[C@H]3CC[C@@H](Oc4ccc(C(=O)O)cc4)CC3)c(=S)c2=S)OC1(C)C,3,12.04827203,-0.26847,-0.01057,-7.305444558,-0.287624498,10.94491101 00338238_DHBD, CC1(C)OB(c2ccccc2Nc2c(Nc3ccc(C(=O)O)cc3)c2=O)OC1(C)C,4,0.615489054,-0.27263,0.00889,-7.418643982,0.241909346,13.496973 00338257_DHBD, CC1(C)OB(c2ccccc2Nc2c(Nc3ccc(Cl)c(S(N)(=O)=O)c3O)c(=S)c2=S)OC1(C)C,3,12.30472444,-0.26242,-0.01586,-7.140815588,-0.431572804,10.25115932 00338491_DHBD, CC1(C)OB(c2ccccc2Nc2c(Nc3ccccc3C(=O)NCCN3C(=O)c4cccc5cccc(c45)C3=O)c(=O)c(=O)c2=O)OC1(C)C,5,51.14011773,-0.27017,-0.03035,-7.351703938,-0.82586599,8.350882945 00338845_DHBD, CC1(C)OC[C@@H]([C@@H]2O[C@H]3OC(C)(C)O[C@H]3[C@@]2(O)CNC(=O)N[C@]23CC[C@H](CC2=O)C3(C)C)O1,0,15.64143558,-0.32424,0.03743,-8.823024336,1.018522702,17.2398224 00338915_DHBD, CC1(C)OC[C@@H]([C@@H]2O[C@H]3OC(C)(C)O[C@H]3[C@@]2(O)CNC(=O)Nc2ccc(NC(=O)c3ccc(F)cc3)cc2)O1,0,35.10798971,-0.28847,0.00548,-7.849672558,0.149118472,13.04977201 00338946_DHBD, CC1(C)OC[C@@H]([C@@H]2O[C@H]3OC(C)(C)O[C@H]3[C@@]2(O)CNC(=O)Nc2cccc3cnccc23)O1,0,9.581784436,-0.28385,0.0051,-7.72395589,0.13877814,12.99993729 00339200_DHBD, CC1(C)OC[C@@H]([C@@H]2O[C@H]3OC(C)(C)O[C@H]3[C@@]2(O)CNC(=S)N[C@H]2CCCc3ccccc32)O1,1,18.46932752,-0.30313,0.03908,-8.248591682,1.063421512,17.45620998 00339517_DHBD, CC1(C)OC[C@@H]([C@@H]2O[C@H]3OC(C)(C)O[C@H]3[C@@]2(O)CNS(=O)(=O)NCc2ccccc2[N+](=O)[O-])O1,6,0.209911835,-0.34184,-0.02513,-9.301944976,-0.683822482,9.035454558 00339519_DHBD, CC1(C)OC[C@@H]([C@@H]2O[C@H]3OC(C)(C)O[C@H]3[C@@]2(O)CNS(=O)(=O)NCc2cccs2)O1,6,74.77316738,-0.32231,0.03326,-8.770506334,0.905051164,16.69295197 00339847_DHBD, CC1(C)OC[C@@H]([C@@H]2O[C@H]3OC(C)(C)O[C@H]3[C@@]2(O)CNc2c(NC(=O)[C@H]3CC3(C)C)c(=O)c(=O)c2=O)O1,5,50.3060817,-0.30605,-0.04272,-8.32804897,-1.162471008,6.728631822 00340011_DHBD, CC1(C)OC[C@@H]([C@@H]2O[C@H]3OC(C)(C)O[C@H]3[C@@]2(O)CNc2c(NC(c3ccc(Cl)cc3)c3ccc(Cl)cc3)c(=O)c(=O)c2=O)O1,5,44.75039379,-0.29665,-0.03775,-8.07226181,-1.02723035,7.380417439 00340166_DHBD, CC1(C)OC[C@@H]([C@@H]2O[C@H]3OC(C)(C)O[C@H]3[C@@]2(O)CNc2c(NCCN)c2=O)O1,4,31.03395134,-0.2771,0.08004,-7.54027894,2.178000456,22.8278677 00340254_DHBD, CC1(C)OC[C@@H]([C@@H]2O[C@H]3OC(C)(C)O[C@H]3[C@@]2(O)CNc2c(NC[C@@H](O)c3ccccc3)c2=O)O1,4,42.73310978,-0.29188,0.0407,-7.942463432,1.10750398,17.66866324 00340745_DHBD, CC1(C)OC[C@@H]([C@@H]2O[C@H]3OC(C)(C)O[C@H]3[C@@]2(O)CNc2c(Nc3ccc(Br)cc3)c(=S)c2=S)O1,3,6.472351489,-0.27455,-0.02181,-7.47088987,-0.593480634,9.470852596 00341156_DHBD, CC1(C)OC[C@@H]([C@@H]2O[C@H]3OC(C)(C)O[C@H]3[C@@]2(O)CNc2c(Nc3nnc(-c4ccccc4F)s3)c(=O)c2=O)O1,2,11.40305721,-0.28559,-0.01445,-7.771303726,-0.39320473,10.43607234 00341258_DHBD, CC1(C)O[C@@H](C(c2ccccc2)c2ccccc2)[C@H](C(NC(=O)NC(c2ccc3ccccc3c2)c2ccc3ccccc3c2)(c2ccccc2)c2ccccc2)O1,0,6.105353717,-0.29219,0.00871,-7.950898966,0.237011294,13.47336709 00341345_DHBD, CC1(C)O[C@@H](C(c2ccccc2)c2ccccc2)[C@H](C(NC(=O)N[C@@H](C(C)(C)C)P(=O)(Oc2ccccc2)Oc2ccccc2)(c2ccccc2)c2ccccc2)O1,0,14.73485499,-0.31002,0.0387,-8.436078228,1.05308118,17.40637526 00341408_DHBD, CC1(C)O[C@@H](C(c2ccccc2)c2ccccc2)[C@H](C(NC(=O)Nc2c(F)cccc2F)(c2ccccc2)c2ccccc2)O1,0,24.26147429,-0.30473,0.03502,-8.292129922,0.952943228,16.92376539 00342143_DHBD, CC1(C)O[C@@H](C(c2ccccc2)c2ccccc2)[C@H](C(NS(=O)(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)c2ccccc2)O1,6,44.49888223,-0.31233,0.00433,-8.498936562,0.117825362,12.89895642 00342146_DHBD, CC1(C)O[C@@H](C(c2ccccc2)c2ccccc2)[C@H](C(NS(=O)(=O)Nc2cc(Cl)c(OC(F)(F)C(F)F)c(Cl)c2)(c2ccccc2)c2ccccc2)O1,6,1.805572727,-0.31829,0.01459,-8.661116506,0.397014326,14.24449373 00342186_DHBD, CC1(C)O[C@@H](C(c2ccccc2)c2ccccc2)[C@H](C(NS(=O)(=O)Nc2ccc(N3CCOCC3)cc2)(c2ccccc2)c2ccccc2)O1,6,31.711152,-0.26795,0.04199,-7.29129463,1.142606686,17.83783898 00342343_DHBD, CC1(C)O[C@@H](C(c2ccccc2)c2ccccc2)[C@H](C(Nc2c(NC(=O)CCl)c2=O)(c2ccccc2)c2ccccc2)O1,4,15.36067958,-0.30704,0.03098,-8.354988256,0.843009172,16.39394368 00342580_DHBD, CC1(C)O[C@@H](C(c2ccccc2)c2ccccc2)[C@H](C(Nc2c(NC3([C@H]4CCCS4(=O)=O)CCCCC3)c(=O)c(=O)c2=O)(c2ccccc2)c2ccccc2)O1,5,53.43949326,-0.27439,-0.01578,-7.466536046,-0.429395892,10.26165084 00342623_DHBD, CC1(C)O[C@@H](C(c2ccccc2)c2ccccc2)[C@H](C(Nc2c(NCC(=O)NCC(=O)O)c2=O)(c2ccccc2)c2ccccc2)O1,4,22.05809771,-0.28792,0.03088,-7.834706288,0.840288032,16.38082928 00342684_DHBD, CC1(C)O[C@@H](C(c2ccccc2)c2ccccc2)[C@H](C(Nc2c(NCCCNC(=O)C(C)(C)C)c(=O)c(=O)c2=O)(c2ccccc2)c2ccccc2)O1,5,0.904474132,-0.28591,-0.02743,-7.780011374,-0.746408702,8.733823387 00342749_DHBD, CC1(C)O[C@@H](C(c2ccccc2)c2ccccc2)[C@H](C(Nc2c(NCCc3c[nH]c4ccccc34)c(=O)c2=O)(c2ccccc2)c2ccccc2)O1,2,16.70039637,-0.27162,0.03007,-7.391160468,0.818246798,16.27460265 00342819_DHBD, CC1(C)O[C@@H](C(c2ccccc2)c2ccccc2)[C@H](C(Nc2c(NC[C@@H]3C[C@@H]4C[C@H]3[C@H]3[C@H]5C=C[C@H](C5)[C@@H]43)c2=O)(c2ccccc2)c2ccccc2)O1,4,1.406606025,-0.27426,0.04144,-7.462998564,1.127640416,17.76570979 00342924_DHBD, CC1(C)O[C@@H](C(c2ccccc2)c2ccccc2)[C@H](C(Nc2c(N[C@@H](Cc3c[nH]cn3)C(=O)O)c(=O)c(=O)c2=O)(c2ccccc2)c2ccccc2)O1,5,26.32779501,-0.2819,-0.02648,-7.67089366,-0.720557872,8.858410175 00343042_DHBD, CC1(C)O[C@@H](C(c2ccccc2)c2ccccc2)[C@H](C(Nc2c(N[C@H](C[C@@](O)(C[C@@H](O)c3ccccc3)c3ccccc3)c3ccccc3)c(=S)c2=S)(c2ccccc2)c2ccccc2)O1,3,9.175663999,-0.25555,0.00576,-6.95387327,0.156737664,13.08649232 00343209_DHBD, CC1(C)O[C@@H](C(c2ccccc2)c2ccccc2)[C@H](C(Nc2c(Nc3cc(Cl)c(OC(F)(F)C(F)F)c(Cl)c3)c(=O)c2=O)(c2ccccc2)c2ccccc2)O1,2,18.54515424,-0.29783,-0.00928,-8.104371262,-0.252521792,11.11408676 00343366_DHBD, CC1(C)O[C@@H](C(c2ccccc2)c2ccccc2)[C@H](C(Nc2c(Nc3ccc(N4CCOCC4)c(F)c3)c(=S)c2=S)(c2ccccc2)c2ccccc2)O1,3,30.43923606,-0.25947,-0.01559,-7.060541958,-0.424225726,10.2865682 00343436_DHBD, CC1(C)O[C@@H](C(c2ccccc2)c2ccccc2)[C@H](C(Nc2c(Nc3ccc4ccccc4c3)c(=O)c(=O)c2=O)(c2ccccc2)c2ccccc2)O1,5,53.19045843,-0.2785,-0.04062,-7.5783749,-1.105327068,7.004034195 00343503_DHBD, CC1(C)O[C@@H](C(c2ccccc2)c2ccccc2)[C@H](C(Nc2c(Nc3cccc4cnccc34)c2=O)(c2ccccc2)c2ccccc2)O1,4,42.63956936,-0.27542,-0.0029,-7.494563788,-0.07891306,11.95078539 00343714_DHBD, CC1(C)O[C@@H](C(c2ccccc2)c2ccccc2)[C@H](C(Nc2c(Nc3nncs3)c(=S)c2=S)(c2ccccc2)c2ccccc2)O1,3,50.78095338,-0.29151,-0.03634,-7.932395214,-0.988862276,7.565330461 00343906_DHBD, CC1(C)[C@@H](/C=C(\Cl)C(F)(F)F)[C@H]1C(=O)NC(=O)N[C@H]1CCCC[C@H]1NS(=O)C(C)(C)C,0,2.024585009,-0.32007,0.04369,-8.709552798,1.188866066,18.06078376 00344071_DHBD, CC1(C)[C@@H](/C=C(\Cl)C(F)(F)F)[C@H]1C(=O)NC(=S)NC(=O)C(c1ccccc1)c1ccccc1,1,50.47948486,-0.302,-0.01312,-8.2178428,-0.357013568,10.61049385 00344248_DHBD, CC1(C)[C@@H](/C=C(\Cl)C(F)(F)F)[C@H]1C(=O)NC(=S)N[C@H]1OC[C@@H](O)[C@H](O)[C@H]1O,1,40.12571092,-0.29735,0.01342,-8.09130979,0.365176988,14.09105527 00344582_DHBD, CC1(C)[C@@H](/C=C(\Cl)C(F)(F)F)[C@H]1C(=O)NS(=O)(=O)N[C@H]1CC[C@@H](Oc2ccc(C(=O)O)cc2)CC1,6,44.21143095,-0.31557,0.01342,-8.587101498,0.365176988,14.09105527 00345062_DHBD, CC1(C)[C@@H](/C=C(\Cl)C(F)(F)F)[C@H]1C(=O)Nc1c(NC=O)c1=O,4,68.52095853,-0.32065,0.00988,-8.72533541,0.268848632,13.62680555 00345831_DHBD, CC1(C)[C@@H](/C=C(\Cl)C(F)(F)F)[C@H]1C(=O)Nc1c(Nc2cccc(B(O)O)c2)c(=O)c(=O)c1=O,5,75.38761843,-0.31014,-0.0544,-8.439343596,-1.48030016,5.196870051 00345874_DHBD, CC1(C)[C@@H](/C=C(\Cl)C(F)(F)F)[C@H]1C(=O)Nc1c(Nc2ccccc2)c1=O,4,47.07848356,-0.29067,0.01024,-7.909537638,0.278644736,13.67401739 00346220_DHBD, CC1(C)[C@@H]2CC[C@@]1(C)[C@H](NC(=O)NCc1cc3ccccc3c(-c3c(O)ccc4ccccc34)c1O)[C@H]2CC1CCCCC1,0,11.54888025,-0.26971,0.0191,-7.339186694,0.51973774,14.83595311 00346421_DHBD, CC1(C)[C@@H]2CC[C@@]1(C)[C@H](NC(=S)NC(=Nc1cc([N+](=O)[O-])ccc1Cl)c1ccccc1)[C@H]2CC1CCCCC1,1,41.77538304,-0.29776,-0.03263,-8.102466464,-0.887907982,8.051874654 00346425_DHBD, CC1(C)[C@@H]2CC[C@@]1(C)[C@H](NC(=S)NC(=O)C(c1ccccc1)c1ccccc1)[C@H]2CC1CCCCC1,1,40.60468249,-0.28728,0.02349,-7.817290992,0.639195786,15.41167522 00346432_DHBD, CC1(C)[C@@H]2CC[C@@]1(C)[C@H](NC(=S)NC(=O)CCCl)[C@H]2CC1CCCCC1,1,40.39303585,-0.29069,0.02215,-7.910081866,0.60273251,15.23594228 00346471_DHBD, CC1(C)[C@@H]2CC[C@@]1(C)[C@H](NC(=S)NC(=O)c1ccccc1)[C@H]2CC1CCCCC1,1,42.79124769,-0.28743,0.00386,-7.821372702,0.105036004,12.83731875 00346825_DHBD, CC1(C)[C@@H]2CC[C@@]1(C)[C@H](NS(=O)(=O)NC1CCN(c3ncc(C(F)(F)F)cc3Cl)CC1)[C@H]2CC1CCCCC1,6,72.51208445,-0.3048,0.0111,-8.29403472,0.30204654,13.78680122 00347013_DHBD, CC1(C)[C@@H]2CC[C@@]1(C)[C@H](NS(=O)(=O)Nc1ccc3ccccc3c1)[C@H]2CC1CCCCC1,6,2.869973059,-0.2935,0.00451,-7.9865459,0.122723414,12.92256234 00347043_DHBD, CC1(C)[C@@H]2CC[C@@]1(C)[C@H](NS(=O)(=O)Nc1ccccc1C#Cc1ccccc1B(O)O)[C@H]2CC1CCCCC1,6,14.42831264,-0.2957,-0.00342,-8.04641098,-0.093062988,11.88259052 00347083_DHBD, CC1(C)[C@@H]2CC[C@@]1(C)[C@H](Nc1c(N/C(=N/c3ccccc3)c3ccccc3)c(=O)c(=O)c1=O)[C@H]2CC1CCCCC1,5,54.02673168,-0.28116,-0.03852,-7.650757224,-1.048183128,7.279436569 00347263_DHBD, CC1(C)[C@@H]2CC[C@@]1(C)[C@H](Nc1c(NC(=O)c3ccc4ccccc4c3)c(=O)c(=O)c1=O)[C@H]2CC1CCCCC1,5,65.22928035,-0.30049,-0.04518,-8.176753586,-1.229411052,6.406017614 00347721_DHBD, CC1(C)[C@@H]2CC[C@@]1(C)[C@H](Nc1c(N[C@@H](c3ccccc3)[C@@H](N)c3ccccc3)c(=S)c1=S)[C@H]2CC1CCCCC1,3,1.071904353,-0.26262,0,-7.146257868,0,12.33110296 00347884_DHBD, CC1(C)[C@@H]2CC[C@@]1(C)[C@H](Nc1c(Nc3c(F)cccc3F)c(=O)c1=O)[C@H]2CC1CCCCC1,2,36.90271139,-0.28045,0.01735,-7.63143713,0.47211779,14.60645114 00348907_DHBD, CC1(C)[C@@H]2CC[C@@]1(NC(=S)N[C@@H]1CCCC[C@H]1N)C(=O)C2,1,21.06422093,-0.28449,0.03864,-7.741371186,1.051448496,17.39850663 00349033_DHBD, CC1(C)[C@@H]2CC[C@@]1(NC(=S)Nc1ccccc1B(F)F)C(=O)C2,1,46.93560355,-0.28832,0.00302,-7.845590848,0.082178428,12.7271578 00349116_DHBD, CC1(C)[C@@H]2CC[C@@]1(NS(=O)(=O)NC(=O)c1ccc(CCl)cc1)C(=O)C2,6,55.0179598,-0.32825,0.00707,-8.93214205,0.192384598,13.25829095 00349271_DHBD, CC1(C)[C@@H]2CC[C@@]1(NS(=O)(=O)Nc1c(Cl)cccc1Cl)C(=O)C2,6,24.30769879,-0.33246,0.01356,-9.046702044,0.368986584,14.10941543 00349419_DHBD, CC1(C)[C@@H]2CC[C@@]1(Nc1c(NC(=Nc3cc([N+](=O)[O-])ccc3Cl)c3ccccc3)c(=O)c1=O)C(=O)C2,2,52.43184264,-0.30236,-0.01883,-8.227638904,-0.512390662,9.861661678 00349562_DHBD, CC1(C)[C@@H]2CC[C@@]1(Nc1c(NC(=O)c3ccc(C(F)(F)F)cc3)c(=O)c(=O)c1=O)C(=O)C2,5,54.483051,-0.31129,-0.04581,-8.470636706,-1.246554234,6.323396902 00349623_DHBD, CC1(C)[C@@H]2CC[C@@]1(Nc1c(NC(=O)c3ccccc3Br)c(=O)c1=O)C(=O)C2,2,38.54890624,-0.2966,-0.00853,-8.07090124,-0.232113242,11.21244475 00349895_DHBD, CC1(C)[C@@H]2CC[C@@]1(Nc1c(NCN3CCOCC3)c(=O)c1=O)C(=O)C2,2,5.331446079,-0.2835,0.0305,-7.7144319,0.8299477,16.33099457 00350983_DHBD, CC1(C)[C@H]2C[C@H](COC(=O)n3ccnc3)[C@H](NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)[C@@H]1C2,0,15.7045648,-0.30927,0.01775,-8.415669678,0.48300235,14.65890873 00351105_DHBD, CC1(C)[C@H]2C[C@H](COC(=O)n3ccnc3)[C@H](NC(=S)NC(=O)Oc3ccccc3)[C@@H]1C2,1,39.89508427,-0.30504,0.01483,-8.300565456,0.403545062,14.27596829 00351530_DHBD, CC1(C)[C@H]2C[C@H](COC(=O)n3ccnc3)[C@H](NS(=O)(=O)NCCc3c[nH]c4ccccc34)[C@@H]1C2,6,52.48653167,-0.27723,0.02499,-7.543816422,0.680012886,15.6083912 00351656_DHBD, CC1(C)[C@H]2C[C@H](COC(=O)n3ccnc3)[C@H](NS(=O)(=O)Nc3ccc(C(F)(F)F)cc3)[C@@H]1C2,6,52.59993357,-0.32934,0.01341,-8.961802476,0.364904874,14.08974383 00351763_DHBD, CC1(C)[C@H]2C[C@H](COC(=O)n3ccnc3)[C@H](Nc3c(NC#N)c3=O)[C@@H]1C2,4,36.22570833,-0.30791,0.0211,-8.378662174,0.57416054,15.09824109 00351962_DHBD, CC1(C)[C@H]2C[C@H](COC(=O)n3ccnc3)[C@H](Nc3c(NC(=O)c4cccc([N+](=O)[O-])c4)c(=S)c3=S)[C@@H]1C2,3,7.563714599,-0.29364,-0.04763,-7.990355496,-1.296078982,6.084714845 00352084_DHBD, CC1(C)[C@H]2C[C@H](COC(=O)n3ccnc3)[C@H](Nc3c(NCC(=O)O)c(=O)c(=O)c3=O)[C@@H]1C2,5,34.05917752,-0.28845,-0.02686,-7.84912833,-0.730898204,8.80857546 00352216_DHBD, CC1(C)[C@H]2C[C@H](COC(=O)n3ccnc3)[C@H](Nc3c(NCCc4ccc(O)c(O)c4)c(=O)c(=O)c3=O)[C@@H]1C2,5,29.38436954,-0.28932,-0.03054,-7.872802248,-0.831036156,8.325965587 00352418_DHBD, CC1(C)[C@H]2C[C@H](COC(=O)n3ccnc3)[C@H](Nc3c(N[C@@H]4CCCC[C@H]4N4C(=O)c5cccc6cccc(c56)C4=O)c(=S)c3=S)[C@@H]1C2,3,0.966797099,-0.27058,-0.04815,-7.362860612,-1.31022891,6.016519971 00352435_DHBD, CC1(C)[C@H]2C[C@H](COC(=O)n3ccnc3)[C@H](Nc3c(N[C@@H]4CCc5ccccc54)c3=O)[C@@H]1C2,4,31.75210541,-0.28199,0.03114,-7.673342686,0.847362996,16.41492672 00352809_DHBD, CC1(C)[C@H]2C[C@H](COC(=O)n3ccnc3)[C@H](Nc3c(Nc4ccc([N+](=O)[O-])cn4)c(=O)c3=O)[C@@H]1C2,2,6.681473594,-0.30547,-0.04352,-8.312266358,-1.184240128,6.623716632 00353055_DHBD, CC1(C)[C@H]2C[C@H](COC(=O)n3ccnc3)[C@H](Nc3c(Nc4ncc[nH]4)c3=O)[C@@H]1C2,4,47.17438116,-0.29078,0.01658,-7.912530892,0.451165012,14.50547027 00353129_DHBD, CCC(=O)NC(=O)NC(=O)CCC(C)C,0,51.93929626,-0.35161,0.02641,-9.567800354,0.718653074,15.79461566 00353190_DHBD, CCC(=O)NC(=O)NC(=O)c1cccc(C(F)(F)F)c1,0,48.24393296,-0.35975,-0.01463,-9.78930115,-0.398102782,10.41246642 00354705_DHBD, CCC(=O)NS(=O)(=O)N[C@H](c1ccnc2ccc(OC)cc12)[C@H]1C[C@@H]2CCN1C[C@@H]2CC,6,46.3909242,-0.28816,-0.00499,-7.841237024,-0.135784886,11.67669446 00354976_DHBD, CCC(=O)Nc1c(N/C(=N/c2ccccc2)c2ccccc2)c(=O)c(=O)c1=O,5,65.75576224,-0.29547,-0.04424,-8.040152358,-1.203832336,6.529292962 00355251_DHBD, CCC(=O)Nc1c(NC(=O)c2ccc(C(C)(C)C)cc2)c1=O,4,62.71049587,-0.30607,0.00156,-8.328593198,0.042449784,12.53568758 00355325_DHBD, CCC(=O)Nc1c(NC(=O)c2ccccc2)c(=O)c1=O,2,34.83150084,-0.32553,-0.02557,-8.858127042,-0.695795498,8.977751204 00355343_DHBD, CCC(=O)Nc1c(NC(=O)c2ccccc2F)c1=O,4,0.020728051,-0.31089,-0.01457,-8.459752146,-0.396470098,10.42033506 00355626_DHBD, CCC(=O)Nc1c(NCCCP(C)(C)=O)c(=S)c1=S,3,9.777860037,-0.29559,-0.0389,-8.043417726,-1.05852346,7.229601854 00355819_DHBD, CCC(=O)Nc1c(NC[C@H]2CC[C@@](C)(N=C=O)CC2)c1=O,4,15.68417719,-0.29726,0.03936,-8.088860764,1.071040704,17.4929303 00355975_DHBD, CCC(=O)Nc1c(NS(=O)(=O)c2ncccc2OCC(F)(F)F)c1=O,4,27.36692746,-0.32456,-0.00799,-8.831731984,-0.217419086,11.2832625 00356678_DHBD, CCC(=O)Nc1c(Nc2cc(Cl)cc(Cl)c2Cl)c(=S)c1=S,3,48.23349383,-0.28831,-0.02973,-7.845318734,-0.808994922,8.432192217 00356726_DHBD, CCC(=O)Nc1c(Nc2cc3ccc(N(CC)CC)cc3oc2=O)c(=S)c1=S,3,39.53578713,-0.26561,-0.02338,-7.227619954,-0.636202532,9.264956536 00357411_DHBD, CCC(=O)Nc1c(Nc2nnc(-c3ccccc3F)s2)c1=O,4,57.7660583,-0.30423,-0.00648,-8.278524222,-0.176329872,11.48128992 00357585_DHBD, CCC(CC)(CC)NC(=O)NCC(=O)OC,0,37.60984261,-0.32701,0.07714,-8.898399914,2.099087396,22.44755014 00357629_DHBD, CCC(CC)(CC)NC(=O)NCCc1c[nH]c2ccccc12,0,37.41075364,-0.27979,0.04153,-7.613477606,1.130089442,17.77751275 00357634_DHBD, CCC(CC)(CC)NC(=O)NCCc1ccc(O)cc1,0,39.55698954,-0.29158,0.05479,-7.934300012,1.490912606,19.51648202 00357788_DHBD, CCC(CC)(CC)NC(=O)N[C@H](c1ccccc1)[C@H](N)c1ccccc1,0,29.25085293,-0.30679,0.04285,-8.348185406,1.16600849,17.95062281 00357966_DHBD, CCC(CC)(CC)NC(=O)Nc1cccc2cccnc12,0,19.60092447,-0.27809,0.00143,-7.567218226,0.038912302,12.51863886 00358377_DHBD, CCC(CC)(CC)NC(=S)N[C@H](CN=P(c1ccc(OC)cc1)(c1ccc(OC)cc1)c1ccc(OC)cc1)C(C)(C)C,1,21.92050005,-0.2644,0.03157,-7.19469416,0.859063898,16.47131864 00358831_DHBD, CCC(CC)(CC)NS(=O)(=O)NCCc1ccc(O)c(O)c1,6,64.5015993,-0.29718,0.04826,-8.086683852,1.313222164,18.66011178 00358894_DHBD, CCC(CC)(CC)NS(=O)(=O)N[C@@H](C(C)C)P(=O)(Oc1ccccc1)Oc1ccccc1,6,5.171795889,-0.32396,0.03867,-8.815405144,1.052264838,17.40244095 00359052_DHBD, CCC(CC)(CC)NS(=O)(=O)Nc1cc(Cl)c(OC(F)(F)[C@@H](F)C(F)(F)F)cc1Cl,6,5.904555496,-0.33004,0.01268,-8.980850456,0.345040552,13.99400872 00359103_DHBD, CCC(CC)(CC)NS(=O)(=O)Nc1ccc(F)c(F)c1F,6,22.08510519,-0.33176,0.02773,-9.027654064,0.754572122,15.96772572 00359514_DHBD, CCC(CC)(CC)Nc1c(NC(=O)c2ccc(C(C)(C)C)cc2)c(=O)c1=O,2,24.7559473,-0.29326,-0.00609,-7.980015164,-0.165717426,11.53243608 00359677_DHBD, CCC(CC)(CC)Nc1c(NC(C)(C)CC(C)=O)c(=O)c(=O)c1=O,5,72.48374227,-0.28553,-0.02884,-7.769671042,-0.784776776,8.548910365 00360012_DHBD, CCC(CC)(CC)Nc1c(NCCc2cccs2)c1=O,4,36.70702941,-0.27621,0.04839,-7.516060794,1.316759646,18.6771605 00360104_DHBD, CCC(CC)(CC)Nc1c(NCc2cc(C)cc(C(=O)c3ccccc3)c2)c1=O,4,7.868656711,-0.27581,-0.01372,-7.505176234,-0.373340408,10.53180745 00360349_DHBD, CCC(CC)(CC)Nc1c(N[C@@H]2CCCC[C@H]2/N=C/c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c(=O)c(=O)c1=O,5,46.44306862,-0.28312,-0.03082,-7.704091568,-0.838655348,8.289245271 00360905_DHBD, CCC(CC)(CC)Nc1c(Nc2cc(Nc3ccc4ncn(C)c(=O)c4c3F)c(C)cc2F)c(=O)c(=O)c1=O,5,56.16197839,-0.27349,-0.04121,-7.442045786,-1.121381794,6.926659243 00360945_DHBD, CCC(CC)(CC)Nc1c(Nc2ccc(-c3ccc(I)cc3)cc2)c(=O)c(=O)c1=O,5,58.20079097,-0.27856,-0.03994,-7.580007584,-1.086823316,7.093212107 00360968_DHBD, CCC(CC)(CC)Nc1c(Nc2ccc(Br)c(C(F)(F)F)c2)c1=O,4,11.69950054,-0.28102,0.0183,-7.646947628,0.49796862,14.73103792 00361065_DHBD, CCC(CC)(CC)Nc1c(Nc2ccc(Cl)cn2)c(=O)c(=O)c1=O,5,53.502065,-0.29047,-0.04489,-7.904095358,-1.221519746,6.44404937 00361221_DHBD, CCC(CC)(CC)Nc1c(Nc2ccc3cccnc3c2O)c(=O)c(=O)c1=O,5,55.42245215,-0.27348,-0.03744,-7.441773672,-1.018794816,7.421072075 00361671_DHBD, CCC(CCNC(=O)NC(=O)NC(=O)c1ccccc1)=C1c2ccc(Cl)cc2CCc2ccc[n+]([O-])c21,0,16.34512325,-0.29689,0.00427,-8.078792546,0.116192678,12.89108778 00361782_DHBD, CCC(CCNC(=O)NCC(=O)OC)=C1c2ccc(Cl)cc2CCc2ccc[n+]([O-])c21,0,36.49663981,-0.29449,0.01268,-8.013485186,0.345040552,13.99400872 00361861_DHBD, CCC(CCNC(=O)NCc1cc2ccccc2c(-c2c(O)ccc3ccccc23)c1O)=C1c2ccc(Cl)cc2CCc2ccc[n+]([O-])c21,0,37.8404844,-0.28447,0.00329,-7.740826958,0.089525506,12.76256668 00362166_DHBD, CCC(CCNC(=O)Nc1cccc(CO)c1)=C1c2ccc(Cl)cc2CCc2ccc[n+]([O-])c21,0,7.33119312,-0.29098,0.01479,-7.917973172,0.402456606,14.27072253 00362386_DHBD, CCC(CCNC(=S)NC1([C@H](COCc2ccccc2)NC(=O)OC(C)(C)C)COC1)=C1c2ccc(Cl)cc2CCc2ccc[n+]([O-])c21,1,17.4834014,-0.27997,0.01214,-7.618375658,0.330346396,13.92319096 00362469_DHBD, CCC(CCNC(=S)NC[C@@H]1C[C@@H]2C[C@H]1[C@H]1[C@H]3C=C[C@H](C3)[C@@H]21)=C1c2ccc(Cl)cc2CCc2ccc[n+]([O-])c21,1,17.06976002,-0.27334,-0.0003,-7.437964076,-0.00816342,12.29175976 00362730_DHBD, CCC(CCNC(=S)Nc1ccc(Cl)c(C(F)(F)F)c1)=C1c2ccc(Cl)cc2CCc2ccc[n+]([O-])c21,1,37.28889622,-0.29588,0.00769,-8.051309032,0.209255666,13.33960022 00363604_DHBD, CCC(CCNc1c(NC(=O)COc2ccc(Cl)cc2Cl)c(=S)c1=S)=C1c2ccc(Cl)cc2CCc2ccc[n+]([O-])c21,3,46.55316609,-0.28862,-0.03286,-7.853754268,-0.894166604,8.021711537 00363720_DHBD, CCC(CCNc1c(NC(=O)[C@H]2SC(N)=C(C#N)[C@@H]2c2ccc(OC)cc2)c(=S)c1=S)=C1c2ccc(Cl)cc2CCc2ccc[n+]([O-])c21,3,23.7456632,-0.28242,-0.03033,-7.685043588,-0.825321762,8.353505824 00364062_DHBD, CCC(CCNc1c(NCC(=O)OC)c(=O)c(=O)c1=O)=C1c2ccc(Cl)cc2CCc2ccc[n+]([O-])c21,5,50.4811296,-0.28854,-0.02768,-7.851577356,-0.753211552,8.701037391 00364312_DHBD, CCC(CCNc1c(NC[C@@H](O)c2ccccc2)c(=S)c1=S)=C1c2ccc(Cl)cc2CCc2ccc[n+]([O-])c21,3,26.01989785,-0.27165,-0.00851,-7.39197681,-0.231569014,11.21506763 00364353_DHBD, CCC(CCNc1c(NC[C@]23C[C@H]4C[C@H](C[C@H](C4)C2)C3)c1=O)=C1c2ccc(Cl)cc2CCc2ccc[n+]([O-])c21,4,29.76971458,-0.27886,0.01562,-7.588171004,0.425042068,14.37957204 00364476_DHBD, CCC(CCNc1c(NS(=O)(=O)c2ccc(C)cc2)c(=S)c1=S)=C1c2ccc(Cl)cc2CCc2ccc[n+]([O-])c21,3,31.93000651,-0.29444,-0.04004,-8.012124616,-1.089544456,7.080097708 00364677_DHBD, CCC(CCNc1c(N[C@@H]2CCCC[C@H]2N2C(=O)c3cccc4cccc(c34)C2=O)c1=O)=C1c2ccc(Cl)cc2CCc2ccc[n+]([O-])c21,4,6.606699075,-0.27586,-0.04269,-7.506536804,-1.161654666,6.732566142 00364696_DHBD, CCC(CCNc1c(N[C@@H]2CCCC[C@H]2n2c(C)ccc2C)c(=S)c1=S)=C1c2ccc(Cl)cc2CCc2ccc[n+]([O-])c21,3,12.69838672,-0.26579,-0.00037,-7.232518006,-0.010068218,12.28257968 00364745_DHBD, CCC(CCNc1c(N[C@@](C)(CCC=C(C)C)[C@H]2CC=C(C)CC2)c1=O)=C1c2ccc(Cl)cc2CCc2ccc[n+]([O-])c21,4,1.235452025,-0.28106,0.01205,-7.648036084,0.32789737,13.911388 00365212_DHBD, CCC(CCNc1c(Nc2cc(Cl)ccc2Cl)c(=S)c1=S)=C1c2ccc(Cl)cc2CCc2ccc[n+]([O-])c21,3,20.87267412,-0.27671,-0.02708,-7.529666494,-0.736884712,8.779723783 00366689_DHBD, CCCC(=O)NC(=S)NC(=O)[C@H]1SC(N)=C(C#N)[C@@H]1c1ccc(OC)cc1,1,51.80539999,-0.29046,-0.01561,-7.903823244,-0.424769954,10.28394532 00366731_DHBD, CCCC(=O)NC(=S)NC(=O)c1ccco1,1,44.36355218,-0.31136,-0.02075,-8.472541504,-0.56463655,9.609865222 00366756_DHBD, CCCC(=O)NC(=S)NC(c1ccc(Cl)cc1)c1ccc(Cl)cc1,1,45.42173613,-0.29941,0.00956,-8.147365274,0.260140984,13.58483948 00366791_DHBD, CCCC(=O)NC(=S)NCCC(C)C,1,45.98370658,-0.29153,0.0225,-7.932939442,0.6122565,15.28184267 00366930_DHBD, CCCC(=O)NC(=S)N[C@@H](c1ccccc1)[C@@H](NOS(C)(=O)=O)c1ccccc1,1,44.13764581,-0.28166,0.02343,-7.664362924,0.637563102,15.40380658 00367107_DHBD, CCCC(=O)NC(=S)Nc1ccc(Br)c(C)c1,1,56.00608141,-0.29683,-0.00318,-8.077159862,-0.086532252,11.91406508 00367408_DHBD, CCCC(=O)NS(=O)(=O)NC(N)=NC(=O)OC(C)(C)C,6,50.3885056,-0.36012,0.01854,-9.799369368,0.504499356,14.76251248 00367430_DHBD, CCCC(=O)NS(=O)(=O)NCC,6,49.41502806,-0.35818,0.05984,-9.746579252,1.628330176,20.17875916 00367433_DHBD, CCCC(=O)NS(=O)(=O)NCC(=O)O,6,52.71878638,-0.35062,0.02988,-9.540861068,0.813076632,16.2496853 00367676_DHBD, CCCC(=O)NS(=O)(=O)N[C@H]1O[C@@H](CC)O[C@@H](CC)[C@@H]1C,6,87.51605486,-0.34736,0.06542,-9.452151904,1.780169788,20.9105426 00367883_DHBD, CCCC(=O)NS(=O)(=O)Nc1ccccc1SCc1ccccc1,6,94.42100134,-0.31952,0.01461,-8.694586528,0.397558554,14.24711661 00367919_DHBD, CCCC(=O)NS(=O)(=O)Nc1nccc(OC)n1,6,40.58302378,-0.32879,0.02578,-8.946836206,0.701509892,15.71199495 00368619_DHBD, CCCC(=O)Nc1c(NCCCCc2c[nH]cn2)c(=O)c(=O)c1=O,5,73.92605434,-0.28598,-0.0299,-7.781916172,-0.81362086,8.409897739 00368675_DHBD, CCCC(=O)Nc1c(NCCN(Cc2ccccn2)Cc2ccccn2)c(=O)c(=O)c1=O,5,54.72937878,-0.2986,-0.04506,-8.12532404,-1.226145684,6.421754892 00368733_DHBD, CCCC(=O)Nc1c(NCCSCc2ccccn2)c(=S)c1=S,3,31.25574081,-0.28347,-0.03057,-7.713615558,-0.831852498,8.322031267 00369378_DHBD, CCCC(=O)Nc1c(N[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)c1=O,4,20.14960439,-0.3012,0.04588,-8.19607368,1.248459032,18.34798909 00369646_DHBD, CCCC(=O)Nc1c(Nc2cc(C#N)nn2-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1=O,4,8.064432726,-0.32074,-0.02398,-8.727784436,-0.652529372,9.186270143 00370064_DHBD, CCCC(=O)Nc1c(Nc2ccc([N+](=O)[O-])c[n+]2[O-])c(=O)c1=O,2,19.32381442,-0.31669,-0.05743,-8.617578266,-1.562750702,4.79950377 00371226_DHBD, CCCCC1(CCCC)C(=O)N=C(NC(=S)NC(=O)C(C)C)NC1=O,1,32.5690194,-0.33146,-0.03433,-9.019490644,-0.934167362,7.828929875 00371371_DHBD, CCCCC1(CCCC)C(=O)N=C(NC(=S)NCC(F)(F)F)NC1=O,1,53.10811443,-0.32138,-0.01628,-8.745199732,-0.443001592,10.19607885 00371583_DHBD, CCCCC1(CCCC)C(=O)N=C(NC(=S)N[C@H](CN=P(c2ccc(OC)cc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)C(C)(C)C)NC1=O,1,13.01105694,-0.28303,0.00209,-7.701642542,0.056871826,12.60519389 00371987_DHBD, CCCCC1(CCCC)C(=O)N=C(NS(=O)(=O)NC(C)(C)C(=O)OC)NC1=O,6,41.77900335,-0.34339,-0.00164,-9.344122646,-0.044626696,12.11602682 00372167_DHBD, CCCCC1(CCCC)C(=O)N=C(NS(=O)(=O)N[C@@H](Cc2ccccc2)CN(CC)CC)NC1=O,6,22.47037613,-0.28877,0.00413,-7.857835978,0.112383082,12.87272763 00372813_DHBD, CCCCC1(CCCC)C(=O)N=C(Nc2c(NC(=O)c3ccc(-c4ccc(Cl)cc4C(F)(F)F)o3)c2=O)NC1=O,4,0.919610968,-0.32105,-0.04051,-8.73621997,-1.102333814,7.018460034 00373238_DHBD, CCCCC1(CCCC)C(=O)N=C(Nc2c(NCCCP(C)(C)=O)c(=O)c(=O)c2=O)NC1=O,5,52.71764751,-0.3152,-0.05596,-8.57703328,-1.522749944,4.992285431 00373428_DHBD, CCCCC1(CCCC)C(=O)N=C(Nc2c(NC[C@@H]3C[C@@H]4C[C@H]3[C@H]3[C@H]5C=C[C@H](C5)[C@@H]43)c(=S)c2=S)NC1=O,3,3.827069315,-0.29414,-0.04527,-8.003961196,-1.231860078,6.394214655 00373508_DHBD, CCCCC1(CCCC)C(=O)N=C(Nc2c(NCc3ccc4oc(=O)ccc4c3)c(=S)c2=S)NC1=O,3,4.849803864,-0.30713,-0.05464,-8.357437282,-1.486830896,5.165395494 00373953_DHBD, CCCCC1(CCCC)C(=O)N=C(Nc2c(N[C@H](C)c3cccc4ccccc34)c2=O)NC1=O,4,17.27233917,-0.29558,-0.00626,-8.043145612,-0.170343364,11.5101416 00374224_DHBD, CCCCC1(CCCC)C(=O)N=C(Nc2c(Nc3c(F)cccc3F)c(=S)c2=S)NC1=O,3,54.06670349,-0.29683,-0.04013,-8.077159862,-1.091993482,7.068294749 00374252_DHBD, CCCCC1(CCCC)C(=O)N=C(Nc2c(Nc3cc(C(=O)N(C(C)C)C(C)C)cc4c(=O)c5cc(C(C)(C)C)cc(NC(C)=O)c5oc34)c(=S)c2=S)NC1=O,3,4.279479527,-0.28587,-0.04349,-7.778922918,-1.183423786,6.627650952 00374384_DHBD, CCCCC1(CCCC)C(=O)N=C(Nc2c(Nc3cc(OC)c(OC)c(OC)c3)c(=S)c2=S)NC1=O,3,29.82984475,-0.28291,-0.03984,-7.698377174,-1.084102176,7.106326506 00375191_DHBD, CCCCCC(=O)NC(=O)NC(=O)Cc1ccccc1,0,52.47396786,-0.32601,0.02322,-8.871188514,0.631848708,15.37626634 00375409_DHBD, CCCCCC(=O)NC(=O)NCc1cccs1,0,42.94808309,-0.31342,0.04065,-8.528596988,1.10614341,17.66210604 00376850_DHBD, CCCCCC(=O)NS(=O)(=O)N[C@H](C1(c2ccccc2)CC1)P(=O)(OC(C)C)OC(C)C,6,95.82039618,-0.32257,0.05105,-8.777581298,1.38914197,19.02600351 00376980_DHBD, CCCCCC(=O)NS(=O)(=O)Nc1ccc(C(=C(C#N)C#N)C(=C(C#N)C#N)c2ccccc2)cc1,6,12.85593307,-0.33357,-0.07495,-9.076906698,-2.03949443,2.501861113 00377057_DHBD, CCCCCC(=O)NS(=O)(=O)Nc1cccc(Cl)c1Cl,6,68.91457788,-0.32841,0.02028,-8.936495874,0.551847192,14.99070302 00377112_DHBD, CCCCCC(=O)NS(=O)(=O)Nc1nc(C(C)(C)C)c[nH]1,6,13.85963475,-0.29795,0.0507,-8.10763663,1.37961798,18.98010311 00377372_DHBD, CCCCCC(=O)Nc1c(NC(=O)[C@@H]2[C@H](c3ccccc3)N[C@H](C(=O)OC)[C@H]2c2ccc(Br)cc2)c(=O)c(=O)c1=O,5,12.49407429,-0.32311,-0.0442,-8.792275454,-1.20274388,6.534538721 00377899_DHBD, CCCCCC(=O)Nc1c(NCCCl)c1=O,4,8.260445583,-0.2953,0.05207,-8.03552642,1.416897598,19.15977037 00378018_DHBD, CCCCCC(=O)Nc1c(NCN2CCCCC2)c(=S)c1=S,3,25.47548797,-0.27751,-0.02389,-7.551435614,-0.650080346,9.198073102 00378023_DHBD, CCCCCC(=O)Nc1c(NCN2CCOCC2)c1=O,4,14.18764196,-0.2967,0.04866,-8.07362238,1.324106724,18.71256938 00378264_DHBD, CCCCCC(=O)Nc1c(N[C@@H](C)C(=O)OC)c(=O)c(=O)c1=O,5,51.86060205,-0.31426,-0.04993,-8.551454564,-1.358665202,5.783083674 00378322_DHBD, CCCCCC(=O)Nc1c(N[C@@H](CO)Cc2ccccc2)c(=S)c1=S,3,27.45310511,-0.28617,-0.02947,-7.787086338,-0.801919958,8.466289653 00378471_DHBD, CCCCCC(=O)Nc1c(N[C@@H]2C[C@H](C(=O)OC)O[C@H]2COC)c1=O,4,20.26042395,-0.28905,0.04034,-7.86545517,1.097707876,17.6214514 00378722_DHBD, CCCCCC(=O)Nc1c(N[C@H]2CCCc3ccccc32)c(=S)c1=S,3,28.84963035,-0.27808,-0.02416,-7.566946112,-0.657427424,9.162664226 00379002_DHBD, CCCCCC(=O)Nc1c(Nc2cc(Cl)cc3c2O[C@](CO)(CN2CCCC2)CC3(C)C)c(=S)c1=S,3,29.32438564,-0.27858,-0.0273,-7.580551812,-0.74287122,8.750872106 00379225_DHBD, CCCCCC(=O)Nc1c(Nc2ccc(N(c3ccc(OC)cc3)c3ccc(OC)cc3)cc2)c(=O)c1=O,2,43.20025295,-0.24651,0.00078,-6.707882214,0.021224892,12.43339527 00379570_DHBD, CCCCCC(=O)Nc1c(Nc2ccccc2N)c(=S)c1=S,3,41.18528016,-0.28191,-0.02994,-7.671165774,-0.814709316,8.404651979 00380101_DHBD, CCCCCCC(=O)NC(=O)N[C@@H](C)C(C)C,0,42.65903588,-0.33479,0.05912,-9.110104606,1.608737968,20.08433548 00380643_DHBD, CCCCCCC(=O)NC(=S)NCC(=O)O,1,53.53158385,-0.30059,0.01313,-8.179474726,0.357285682,14.05302351 00380712_DHBD, CCCCCCC(=O)NC(=S)NC[C@@H](C)O,1,47.59466569,-0.28839,0.02644,-7.847495646,0.719469416,15.79854998 00381086_DHBD, CCCCCCC(=O)NC(=S)Nc1ccccc1/N=N/c1ccccc1C(=O)OCC,1,42.00209617,-0.29343,-0.02495,-7.984641102,-0.67892443,9.059060476 00381562_DHBD, CCCCCCC(=O)NS(=O)(=O)N[C@H]1O[C@@H](CC)O[C@@H](CC)[C@@H]1C,6,86.45838597,-0.34827,0.06766,-9.476914278,1.841123324,21.20430514 00381648_DHBD, CCCCCCC(=O)NS(=O)(=O)Nc1ccc(Br)c(C(F)(F)F)c1,6,41.93050709,-0.32241,0.01314,-8.773227474,0.357557796,14.05433495 00381752_DHBD, CCCCCCC(=O)NS(=O)(=O)Nc1ccccc1/N=C/c1ccc(Cl)cc1,6,14.57131405,-0.31511,-0.03075,-8.574584254,-0.83675055,8.29842535 00382383_DHBD, CCCCCCC(=O)Nc1c(NC2=C(C(=O)OCC)[C@@H](c3ccccc3OC(C)=O)CC(=O)N2)c(=O)c1=O,2,22.19897817,-0.30396,-0.02564,-8.271177144,-0.697700296,8.968571125 00382729_DHBD, CCCCCCC(=O)Nc1c(NC[C@@H]2CCC3=NN(c4ccccc4)[C]N32)c1=O,4,26.13381594,-0.29906,0.03416,-8.137841284,0.929541424,16.81098156 00383296_DHBD, CCCCCCC(=O)Nc1c(N[C@H](CC(C)C)NC(=O)OC(C)(C)C)c(=S)c1=S,3,26.76049894,-0.28737,-0.02815,-7.819740018,-0.76600091,8.639399717 00383772_DHBD, CCCCCCC(=O)Nc1c(Nc2ccc(/C=C3\CO[C@H](OCC)C3)cc2)c(=S)c1=S,3,40.99551668,-0.28015,-0.03469,-7.62327371,-0.943963466,7.78171804 00383967_DHBD, CCCCCCC(=O)Nc1c(Nc2ccc(OC)cc2[N+](=O)[O-])c(=O)c1=O,2,47.4113522,-0.29838,-0.03313,-8.119337532,-0.901513682,7.98630266 00384284_DHBD, CCCCCCC(=O)Nc1c(Nc2ccccc2SCc2ccccc2)c(=S)c1=S,3,62.34733624,-0.28611,-0.03125,-7.785453654,-0.85035625,8.232853356 00384302_DHBD, CCCCCCC(=O)Nc1c(Nc2nc(-c3ccc(C)cc3)n[nH]2)c(=O)c(=O)c1=O,5,53.20507573,-0.29805,-0.06973,-8.11035777,-1.897450922,3.186432726 00384513_DHBD, CCCCCCCC(=O)NC(=O)N/C(N)=N/S(=O)(=O)c1ccc(C)cc1,0,18.13260415,-0.32778,0.01176,-8.919352692,0.320006064,13.87335625 00385130_DHBD, CCCCCCCC(=O)NC(=O)Nc1nc(-c2ccc(C)cc2)n[nH]1,0,36.2608634,-0.30292,0.02469,-8.242877288,0.671849466,15.569048 00386024_DHBD, CCCCCCCC(=O)NS(=O)(=O)NCCC(N)=O,6,82.699485,-0.35111,0.06277,-9.554194654,1.708059578,20.56301104 00386445_DHBD, CCCCCCCC(=O)NS(=O)(=O)Nc1ccccc1-n1c(C)csc1=S,6,50.50312656,-0.29664,0.0029,-8.071989696,0.07891306,12.71142052 00386647_DHBD, CCCCCCCC(=O)Nc1c(NC(=O)COc2ccc(Cl)cc2)c(=O)c1=O,2,40.5244713,-0.30638,-0.01614,-8.337028732,-0.439191996,10.214439 00387030_DHBD, CCCCCCCC(=O)Nc1c(NC(CO)CO)c(=O)c(=O)c1=O,5,79.23625803,-0.32026,-0.05422,-8.714722964,-1.475402108,5.220475969 00387041_DHBD, CCCCCCCC(=O)Nc1c(NC(c2c(C(C)C)cc(C(C)C)cc2C(C)C)c2c(C(C)C)cc(C(C)C)cc2C(C)C)c1=O,4,34.99731768,-0.28949,0.04341,-7.877428186,1.181246874,18.02406344 00387043_DHBD, CCCCCCCC(=O)Nc1c(NC(c2cc3ccccc3c3ccccc23)c2cc3ccccc3c3ccccc23)c(=O)c1=O,2,31.54478273,-0.28931,-0.00808,-7.872530134,-0.219868112,11.27145954 00387506_DHBD, CCCCCCCC(=O)Nc1c(NCc2ccc(C(=O)c3ccc(C)cc3)cc2)c(=O)c(=O)c1=O,5,47.9691043,-0.31383,-0.04994,-8.539753662,-1.358937316,5.781772234 00387692_DHBD, CCCCCCCC(=O)Nc1c(N[C@@H](CC)COC(=O)Nc2ccccc2)c(=S)c1=S,3,29.1224079,-0.29117,-0.03448,-7.923143338,-0.938249072,7.809258277 00387733_DHBD, CCCCCCCC(=O)Nc1c(N[C@@H](Cc2ccccc2)C(=O)OCC)c1=O,4,8.493295925,-0.3006,0.03358,-8.17974684,0.913758812,16.73491805 00388340_DHBD, CCCCCCCC(=O)Nc1c(Nc2cc(C)c3c(c2C)/C(=C2/c4c(C)c(Nc5cc(N(C)C)ccn5)cc(C)c4C[C@H]2C)[C@H](C)C3)c(=S)c1=S,3,79.22742179,-0.26401,-0.02272,-7.184081714,-0.618243008,9.351511567 00388599_DHBD, CCCCCCCC(=O)Nc1c(Nc2ccc(F)c(Cl)c2)c(=O)c1=O,2,60.60123579,-0.30429,-0.00384,-8.280156906,-0.104491776,11.82751005 00388913_DHBD, CCCCCCCC(=O)Nc1c(Nc2ccccc2/N=C/c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1=O,4,12.33344173,-0.28545,-0.08592,-7.76749413,-2.338003488,1.063211573 00388924_DHBD, CCCCCCCC(=O)Nc1c(Nc2ccccc2B(F)F)c(=S)c1=S,3,13.85441126,-0.29823,-0.05058,-8.115255822,-1.376352612,5.697840082 00389342_DHBD, CCCCCCCCNC(=O)NC(N)=NC(=O)OC(C)(C)C,0,5.992120751,-0.32682,0.04363,-8.893229748,1.187233382,18.05291512 00389423_DHBD, CCCCCCCCNC(=O)NCCc1c[nH]c2ccccc12,0,36.90805263,-0.28418,0.03833,-7.732935652,1.043012962,17.35785199 00389787_DHBD, CCCCCCCCNC(=O)Nc1cccc(CO)c1,0,26.90585551,-0.2894,0.05572,-7.87497916,1.516219208,19.63844593 00389850_DHBD, CCCCCCCCNC(=O)Nc1nc(Cl)cc(OC)n1,0,50.84217765,-0.31941,0.02973,-8.691593274,0.808994922,16.2300137 00389881_DHBD, CCCCCCCCNC(=O)Nc1nonc1/C=C/c1ccccc1,0,39.01803734,-0.30578,-0.02132,-8.320701892,-0.580147048,9.53511315 00389955_DHBD, CCCCCCCCNC(=S)NC(=O)c1c(Cl)c(CC)nn1C,1,45.53249082,-0.29213,0.00095,-7.949266282,0.02585083,12.45568975 00390204_DHBD, CCCCCCCCNC(=S)N[C@@H]1CCCC[C@H]1/N=C/c1cc(C(C)(C)C)cc(C(C)(C)C)c1O,1,5.023447906,-0.28317,0.01071,-7.705452138,0.291434094,13.73565506 00390249_DHBD, CCCCCCCCNC(=S)N[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C,1,30.74820921,-0.29335,0.04859,-7.98246419,1.322201926,18.7033893 00390520_DHBD, CCCCCCCCNC(=S)Nc1nc(C)cs1,1,11.92937107,-0.28959,0.02874,-7.880149326,0.782055636,16.10018115 00390618_DHBD, CCCCCCCCNS(=O)(=O)NC(=O)[C@@H]1[C@H](c2ccccc2)N[C@H](C(=O)OC)[C@H]1c1ccc(Br)cc1,6,51.21997046,-0.31378,0.02962,-8.538393092,0.806001668,16.21558786 00390691_DHBD, CCCCCCCCNS(=O)(=O)NC(c1ccc(Cl)cc1)c1ccc(Cl)cc1,6,42.45529375,-0.32615,0.0157,-8.87499811,0.42721898,14.39006356 00390694_DHBD, CCCCCCCCNS(=O)(=O)NC(c1ccccc1)(c1ccccc1)[C@@H]1OC(C)(C)O[C@H]1C(c1ccccc1)c1ccccc1,6,83.49765621,-0.3154,0.02815,-8.58247556,0.76600091,16.0228062 00391332_DHBD, CCCCCCCCNc1c(NC(=O)CCCCCC)c1=O,4,14.09603065,-0.29199,0.05212,-7.945456686,1.418258168,19.16632757 00391833_DHBD, CCCCCCCCNc1c(NC=O)c(=O)c(=O)c1=O,5,64.29530564,-0.31394,-0.05164,-8.542746916,-1.405196696,5.558827456 00391977_DHBD, CCCCCCCCNc1c(NCCCSC)c(=O)c(=O)c1=O,5,46.87834372,-0.28661,-0.02259,-7.799059354,-0.614705526,9.368560286 00392434_DHBD, CCCCCCCCNc1c(N[C@@H](Cc2c[nH]cn2)C(=O)O)c(=O)c1=O,2,15.02625239,-0.27892,0.03428,-7.589803688,0.932806792,16.82671884 00392454_DHBD, CCCCCCCCNc1c(N[C@@H](Cc2ccccc2)[C@H]2CC(=O)N(C)N2C)c(=O)c1=O,2,29.79459614,-0.28644,0.02846,-7.794433416,0.774436444,16.06346084 00392608_DHBD, CCCCCCCCNc1c(N[C@@](C)(CCC=C(C)C)[C@H]2CC=C(C)CC2)c1=O,4,35.69494207,-0.27083,0.08041,-7.369663462,2.188068674,22.87639097 00392777_DHBD, CCCCCCCCNc1c(N[C@H](Cc2ccccc2)C(=O)OC)c(=O)c(=O)c1=O,5,48.5152976,-0.29204,-0.03042,-7.946817256,-0.827770788,8.341702865 00392852_DHBD, CCCCCCCCNc1c(N[C@H]2OC[C@@H](O)[C@H](O)[C@H]2O)c1=O,4,8.585682243,-0.278,0.07899,-7.5647692,2.149428486,22.69016651 00393413_DHBD, CCCCCCCCNc1c(Nc2ccc(S(N)(=O)=O)cc2Br)c(=O)c(=O)c1=O,5,50.32820139,-0.30016,-0.04596,-8.167773824,-1.250635944,6.303725303 00393528_DHBD, CCCCCCCCNc1c(Nc2cccc(CO)c2)c1=O,4,18.24820164,-0.2725,0.04348,-7.4151065,1.183151672,18.03324352 00393696_DHBD, CCCCCCCCNc1c(Nc2ccccc2SC(C)(C)C)c1=O,4,28.50273425,-0.27444,0.02302,-7.467896616,0.626406428,15.35003754 00394083_DHBD, CCCCCCNC(=O)NCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,0,7.282339989,-0.33868,0.06099,-9.215956952,1.659623286,20.32957474 00394354_DHBD, CCCCCCNC(=O)Nc1c(F)cc(F)cc1Br,0,48.56371475,-0.3195,0.02769,-8.6940423,0.753483666,15.96247997 00395046_DHBD, CCCCCCNC(=S)Nc1cc(C)[nH]n1,1,17.16760841,-0.28381,0.05306,-7.722867434,1.443836884,19.28960292 00395240_DHBD, CCCCCCNC(=S)Nc1nc2nc(N)ncc2cc1-c1c(Cl)cccc1Cl,1,30.97097977,-0.28327,-0.01446,-7.708173278,-0.393476844,10.4347609 00395243_DHBD, CCCCCCNC(=S)Nc1ncc([N+](=O)[O-])s1,1,6.129407677,-0.31695,-0.03307,-8.62465323,-0.899880998,7.994171299 00395434_DHBD, CCCCCCNS(=O)(=O)NCCC(C)C,6,34.27931048,-0.34331,0.09493,-9.341945734,2.583178202,24.78060167 00395555_DHBD, CCCCCCNS(=O)(=O)N[C@@H](C)c1ccccc1,6,10.87375726,-0.32398,0.04644,-8.815949372,1.263697416,18.42142973 00395614_DHBD, CCCCCCNS(=O)(=O)N[C@H](C(=O)N1CCC[C@@H]1c1ccccc1)C(C)(C)C,6,83.07335021,-0.31302,0.05132,-8.517712428,1.396489048,19.06141238 00395954_DHBD, CCCCCCNc1c(NC#N)c(=O)c(=O)c1=O,5,0.469127752,-0.31954,-0.05827,-8.695130756,-1.585608278,4.68934282 00396160_DHBD, CCCCCCNc1c(NC(=O)[C@@H]2[C@H](/C=C(\Cl)C(F)(F)F)C2(C)C)c(=S)c1=S,3,38.52873568,-0.29241,-0.03743,-7.956885474,-1.018522702,7.422383515 00396487_DHBD, CCCCCCNc1c(NC2([C@H]3CCCS3(=O)=O)CCCCC2)c(=O)c1=O,2,24.23195813,-0.28692,0.02617,-7.807494888,0.712122338,15.7631411 00396884_DHBD, CCCCCCNc1c(NCc2c(O)c(=O)cc(C)n2C)c(=S)c1=S,3,9.883777515,-0.27135,-0.00871,-7.38381339,-0.237011294,11.18883883 00397143_DHBD, CCCCCCNc1c(N[C@@H](Cc2ccccc2)C(N)=O)c(=O)c1=O,2,5.632146246,-0.28013,0.02965,-7.622729482,0.80681801,16.21952218 00397243_DHBD, CCCCCCNc1c(N[C@@H]2CCCC[C@H]2P(c2ccccc2)c2ccccc2)c(=O)c1=O,2,18.89493535,-0.27206,0.02936,-7.403133484,0.798926704,16.18149042 00397310_DHBD, CCCCCCNc1c(N[C@H](C(=O)N(C)C)C(C)(C)C)c(=O)c(=O)c1=O,5,12.81199881,-0.29384,-0.03055,-7.995797776,-0.83130827,8.324654147 00397510_DHBD, CCCCCCNc1c(N[C@H]2CCCC[C@H]2NS(=O)C(C)(C)C)c(=O)c(=O)c1=O,5,32.38502013,-0.28673,-0.02544,-7.802324722,-0.692258016,8.994799922 00397512_DHBD, CCCCCCNc1c(N[C@H]2CCCC[C@H]2NS(=O)C(C)(C)C)c(=S)c1=S,3,12.13134281,-0.26384,0.00143,-7.179455776,0.038912302,12.51863886 00398008_DHBD, CCCCCCNc1c(Nc2ccc(F)c(Cl)c2)c(=S)c1=S,3,30.8788265,-0.27381,-0.02168,-7.450753434,-0.589943152,9.487901314 00398029_DHBD, CCCCCCNc1c(Nc2ccc(N(c3ccc(OC)cc3)c3ccc(OC)cc3)cc2)c1=O,4,16.57830713,-0.24856,0.02592,-6.763665584,0.705319488,15.73035511 00398038_DHBD, CCCCCCNc1c(Nc2ccc(N=O)cn2)c(=O)c(=O)c1=O,5,44.32288738,-0.30527,-0.06391,-8.306824078,-1.739080574,3.949690732 00398913_DHBD, CCCCCC[C@H](C)NC(=O)N[C@@H](CCc1ccccc1)C(=O)OCC,0,43.71111171,-0.32168,0.05344,-8.753363152,1.454177216,19.33943764 00399141_DHBD, CCCCCC[C@H](C)NC(=O)Nc1ccc(N(C)C)cc1,0,18.77398064,-0.24981,0.06184,-6.797679834,1.682752976,20.44104713 00399148_DHBD, CCCCCC[C@H](C)NC(=O)Nc1ccc(NS(C)(=O)=O)c(Oc2ccccc2)c1,0,27.93191371,-0.2927,0.03547,-7.96477678,0.965188358,16.98278019 00399685_DHBD, CCCCCC[C@H](C)NC(=S)N[C@H]1CCCc2ccccc21,1,0.858380244,-0.27505,0.03912,-7.48449557,1.064509968,17.46145574 00399737_DHBD, CCCCCC[C@H](C)NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1,1,38.83470964,-0.30259,0.00721,-8.233897526,0.196194194,13.27665111 00399901_DHBD, CCCCCC[C@H](C)NC(=S)Nc1ccccc1Nc1cccc2cccnc12,1,35.14697694,-0.26079,0.0064,-7.096461006,0.17415296,13.17042448 00400068_DHBD, CCCCCC[C@H](C)NS(=O)(=O)NC(=O)c1cn(-c2ccccc2)nc1-c1ccc(C)cc1,6,53.24581159,-0.29678,0.00654,-8.075799292,0.177962556,13.18878463 00400186_DHBD, CCCCCC[C@H](C)NS(=O)(=O)NC[C@@H]1CCCN1C(=O)OC(C)(C)C,6,33.30186245,-0.32206,0.0792,-8.763703484,2.15514288,22.71770675 00400274_DHBD, CCCCCC[C@H](C)NS(=O)(=O)N[C@@H]1CCCC[C@H]1/N=C/c1cc(OC(=O)C(C)(C)C)cc(C(C)(C)C)c1O,6,25.25394806,-0.28506,0.00814,-7.756881684,0.221500796,13.39861501 00400577_DHBD, CCCCCC[C@H](C)NS(=O)(=O)Nc1nc(-c2ccc(C)cc2)n[nH]1,6,3.674485003,-0.29968,0.02508,-8.154712352,0.682461912,15.62019416 00401027_DHBD, CCCCCC[C@H](C)Nc1c(NC(=O)c2ccccc2Cl)c(=S)c1=S,3,39.86142093,-0.28985,-0.03463,-7.88722429,-0.942330782,7.789586679 00401070_DHBD, CCCCCC[C@H](C)Nc1c(NC(=O)c2occc2C)c(=O)c1=O,2,38.56420713,-0.2953,-0.01098,-8.03552642,-0.298781172,10.89114198 00401404_DHBD, CCCCCC[C@H](C)Nc1c(NCCN2CCN/C2=N\C(=O)c2ccc(Cl)cc2)c1=O,4,11.74033756,-0.27987,0.00384,-7.615654518,0.104491776,12.83469587 00401417_DHBD, CCCCCC[C@H](C)Nc1c(NCCO)c(=O)c(=O)c1=O,5,37.24303293,-0.28393,-0.02452,-7.726132802,-0.667223528,9.11545239 00401482_DHBD, CCCCCC[C@H](C)Nc1c(NCCc2ccccc2Cl)c(=O)c1=O,2,2.751815576,-0.28057,0.02581,-7.634702498,0.702326234,15.71592927 00401498_DHBD, CCCCCC[C@H](C)Nc1c(NCN2CCCCC2)c(=O)c1=O,2,21.76997635,-0.27679,0.03773,-7.531843406,1.026686122,17.2791656 00401667_DHBD, CCCCCC[C@H](C)Nc1c(NS(=O)(=O)c2c(C(=O)OCC)cnn2C)c(=S)c1=S,3,170.7716068,-0.2861,-0.03246,-7.78518154,-0.883282044,8.074169131 00402015_DHBD, CCCCCC[C@H](C)Nc1c(N[C@H](C(=O)NC(C)C)C(C)(C)C)c(=S)c1=S,3,5.114977799,-0.27164,-0.00895,-7.391704696,-0.24354203,11.15736427 00402216_DHBD, CCCCCC[C@H](C)Nc1c(N[C@H]2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3C[C@H](O)[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCC(=O)OC)c1=O,4,25.24439921,-0.27348,0.07835,-7.441773672,2.13201319,22.60623436 00402223_DHBD, CCCCCC[C@H](C)Nc1c(N[C@H]2CN(Cc3ccccc3)C[C@@H]2c2ccccc2)c(=S)c1=S,3,3.15693626,-0.2644,-0.00267,-7.19469416,-0.072654438,11.98094851 00402359_DHBD, CCCCCC[C@H](C)Nc1c(Nc2c3ccccc3nc3ccccc23)c(=S)c1=S,3,33.86652954,-0.26746,-0.03759,-7.277961044,-1.022876526,7.401400477 00402742_DHBD, CCCCCC[C@H](C)Nc1c(Nc2ccc(OC(F)(F)F)cc2)c(=O)c1=O,2,29.39261256,-0.29108,0.0064,-7.920694312,0.17415296,13.17042448 00403515_DHBD, CCCCCN1C(=O)c2cccc3c(NC(=O)NCCc4ccccc4Cl)ccc(c23)C1=O,0,40.22665409,-0.29632,-0.03016,-8.063282048,-0.820695824,8.375800302 00403779_DHBD, CCCCCN1C(=O)c2cccc3c(NC(=O)Nc4cc[n+]([O-])cc4)ccc(c23)C1=O,0,21.92558272,-0.28464,-0.04524,-7.745452896,-1.231043736,6.398148974 00403961_DHBD, CCCCCN1C(=O)c2cccc3c(NC(=O)Nc4nnc(C(F)(F)F)s4)ccc(c23)C1=O,0,42.95016141,-0.31104,-0.04702,-8.463833856,-1.279480028,6.164712677 00404648_DHBD, CCCCCN1C(=O)c2cccc3c(NS(=O)(=O)NC(=O)C4(C=O)C(=S)N[C@@](C(=O)OC)(c5ccccc5)[C@H]4c4ccccc4)ccc(c23)C1=O,6,5.660811739,-0.30367,-0.0369,-8.263285838,-1.00410066,7.491889828 00405763_DHBD, CCCCCN1C(=O)c2cccc3c(Nc4c(NC(C)(C)C)c4=O)ccc(c23)C1=O,4,3.628167645,-0.28122,-0.03233,-7.652389908,-0.879744562,8.09121785 00406027_DHBD, CCCCCN1C(=O)c2cccc3c(Nc4c(NCCC[C@H](C)Nc5cc(OC)cc6cccnc56)c4=O)ccc(c23)C1=O,4,4.976203648,-0.26452,-0.0326,-7.197959528,-0.88709164,8.055808973 00406256_DHBD, CCCCCN1C(=O)c2cccc3c(Nc4c(NCc5ccc(C(=O)c6ccc(C)cc6)cc5)c(=O)c(=O)c4=O)ccc(c23)C1=O,5,41.52017775,-0.29768,-0.0561,-8.100289552,-1.52655954,4.973925273 00406292_DHBD, CCCCCN1C(=O)c2cccc3c(Nc4c(NCc5ccccc5[N+](=O)[O-])c(=O)c(=O)c4=O)ccc(c23)C1=O,5,37.46825542,-0.28996,-0.06315,-7.890217544,-1.71839991,4.049360163 00406413_DHBD, CCCCCN1C(=O)c2cccc3c(Nc4c(N[C@@H](C)C5CCCCC5)c(=O)c4=O)ccc(c23)C1=O,2,40.01016657,-0.28647,-0.03813,-7.795249758,-1.037570682,7.330582724 00406442_DHBD, CCCCCN1C(=O)c2cccc3c(Nc4c(N[C@@H](CCC(=O)OC)C(=O)OC)c(=S)c4=S)ccc(c23)C1=O,3,38.11581155,-0.28224,-0.05335,-7.680145536,-1.45172819,5.334571238 00406489_DHBD, CCCCCN1C(=O)c2cccc3c(Nc4c(N[C@@H](Cc5ccccc5)[C@H]5CC(=O)N(C)N5C)c(=O)c4=O)ccc(c23)C1=O,2,22.78601807,-0.29036,-0.05547,-7.901102104,-1.509416358,5.056545985 00406511_DHBD, CCCCCN1C(=O)c2cccc3c(Nc4c(N[C@@H](c5ccc(Cl)cc5)[C@@H](NC(=O)c5ccccc5)c5ccc(Cl)cc5)c4=O)ccc(c23)C1=O,4,75.371698,-0.29125,-0.04663,-7.92532025,-1.268867582,6.215858832 00406739_DHBD, CCCCCN1C(=O)c2cccc3c(Nc4c(N[C@H](C5(c6ccccc6)CC5)P(=O)(OC(C)C)OC(C)C)c4=O)ccc(c23)C1=O,4,40.80153061,-0.28064,-0.03895,-7.636607296,-1.05988403,7.223044654 00407164_DHBD, CCCCCN1C(=O)c2cccc3c(Nc4c(Nc5cc(Nc6ccc7ncn(C)c(=O)c7c6F)c(C)cc5F)c(=O)c(=O)c4=O)ccc(c23)C1=O,5,48.48238905,-0.28467,-0.04803,-7.746269238,-1.306963542,6.03225725 00407550_DHBD, CCCCCN1C(=O)c2cccc3c(Nc4c(Nc5cccc(C)c5C)c(=S)c4=S)ccc(c23)C1=O,3,36.27500522,-0.27785,-0.04995,-7.56068749,-1.35920943,5.780460794 00407711_DHBD, CCCCCN1C(=O)c2cccc3c(Nc4c(Nc5ccccc5N)c4=O)ccc(c23)C1=O,4,77.97568113,-0.28455,-0.03931,-7.74300387,-1.069680134,7.175832819 00408092_DHBD, CCCCCNC(=O)NC(c1ccccc1)(c1ccccc1)[C@@H]1OC(C)(C)O[C@H]1C(c1ccccc1)c1ccccc1,0,0.843819617,-0.30975,0.03477,-8.42873115,0.946140378,16.89097939 00408156_DHBD, CCCCCNC(=O)NCCNCc1ccccn1,0,38.5435644,-0.29792,0.03445,-8.106820288,0.93743273,16.84901332 00408276_DHBD, CCCCCNC(=O)N[C@@H]1CCCC[C@H]1N(C)C,0,7.284919167,-0.29269,0.08166,-7.964504666,2.222082924,23.04032096 00408610_DHBD, CCCCCNC(=O)Nc1ncccc1C,0,24.64495151,-0.30429,0.0399,-8.280156906,1.08573486,17.56374805 00408779_DHBD, CCCCCNC(=S)NCC(=O)NCC(=O)O,1,25.47374906,-0.30808,0.04284,-8.383288112,1.165736376,17.94931137 00409272_DHBD, CCCCCNC(=S)Nc1ncc([N+](=O)[O-])s1,1,2.67622028,-0.31716,-0.03323,-8.630367624,-0.904234822,7.973188261 00409311_DHBD, CCCCCNS(=O)(=O)NC(=O)C12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3,6,48.17419188,-0.34612,0.06457,-9.418409768,1.757040098,20.79907022 00409603_DHBD, CCCCCNS(=O)(=O)N[C@@H](c1ccccc1)[C@@H](N)c1ccccc1,6,0.354097353,-0.31871,0.03647,-8.672545294,0.992399758,17.11392417 00409658_DHBD, CCCCCNS(=O)(=O)N[C@H](C1(c2ccccc2)CC1)P(=O)(OC(C)C)OC(C)C,6,67.61239633,-0.31032,0.05,-8.444241648,1.36057,18.88830232 00409675_DHBD, CCCCCNS(=O)(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C[C@@H](C)C(=O)OCC,6,77.83447279,-0.2907,0.03097,-7.91035398,0.842737058,16.39263224 00409994_DHBD, CCCCCNc1c(NC(=O)/C=C/c2ccccc2)c(=S)c1=S,3,18.69984821,-0.28458,-0.03686,-7.743820212,-1.003012204,7.497135588 00410356_DHBD, CCCCCNc1c(NC(=O)c2ccccc2C)c(=O)c(=O)c1=O,5,54.08413815,-0.30988,-0.04602,-8.432268632,-1.252268628,6.295856664 00410428_DHBD, CCCCCNc1c(NC(C)(C)C(=O)OC)c(=O)c(=O)c1=O,5,58.29189013,-0.30075,-0.04061,-8.18382855,-1.105054954,7.005345635 00410702_DHBD, CCCCCNc1c(NCCC[C@H](C)Nc2cc(OC)cc3cccnc23)c(=S)c1=S,3,15.91352698,-0.26289,0.00102,-7.153604946,0.027755628,12.46486982 00410705_DHBD, CCCCCNc1c(NCCC[Si](OCC)(OCC)OCC)c(=O)c1=O,2,26.47814335,-0.28083,0.03585,-7.641777462,0.97552869,17.0326149 00410838_DHBD, CCCCCNc1c(NCN2CCOCC2)c(=S)c1=S,3,10.82096746,-0.27104,-0.00532,-7.375377856,-0.144764648,11.63341695 00411171_DHBD, CCCCCNc1c(N[C@@H](Cc2ccccc2)c2ccccc2)c1=O,4,6.442370582,-0.27732,0.04648,-7.546265448,1.264785872,18.42667549 00411188_DHBD, CCCCCNc1c(N[C@@H](c2ccccc2)P(=O)(Oc2ccccc2)Oc2ccccc2)c(=O)c(=O)c1=O,5,43.65968147,-0.28817,-0.02967,-7.841509138,-0.807362238,8.440060856 00411697_DHBD, CCCCCNc1c(Nc2cc(-c3ccccn3)cc(-c3ccccn3)c2)c(=O)c1=O,2,22.3622434,-0.27422,-0.00924,-7.461910108,-0.251433336,11.11933252 00412424_DHBD, CCCCCNc1c(Nc2nc(-c3ccc(Br)cc3)cs2)c(=O)c(=O)c1=O,5,44.59077354,-0.28523,-0.04914,-7.761507622,-1.337168196,5.886687424 00413034_DHBD, CCCCCOC(=O)NC(=O)N[C@H]1OC[C@@H](O)[C@H](O)[C@H]1O,0,47.6641514,-0.35286,0.05928,-9.601814604,1.613091792,20.10531852 00413577_DHBD, CCCCCOC(=O)NC(=S)N[C@@H](C(=O)N(C)Cc1ccccc1)C(C)(C)C,1,54.92938855,-0.30219,0.00301,-8.223012966,0.081906314,12.72584636 00413631_DHBD, CCCCCOC(=O)NC(=S)N[C@@H]1C[C@@H]2C[C@H]([C@H]1C)C2(C)C,1,27.11569176,-0.29406,0.0264,-8.001784284,0.71838096,15.79330422 00413823_DHBD, CCCCCOC(=O)NC(=S)Nc1ccc(N2CCOCC2)cc1,1,51.75669605,-0.26088,0.01663,-7.098910032,0.452525582,14.51202747 00413954_DHBD, CCCCCOC(=O)NC(=S)Nc1nccs1,1,35.22545333,-0.30349,0.00042,-8.258387786,0.011428788,12.38618343 00413980_DHBD, CCCCCOC(=O)NS(=O)(=O)NC(=O)C(C)(C)C,6,146.7245468,-0.35272,0.05889,-9.598005008,1.602479346,20.05417237 00414407_DHBD, CCCCCOC(=O)NS(=O)(=O)Nc1cc(C(C)(C)C)cc2c1O[C@](C(=O)Nc1ccccn1)(c1ccccc1)CC2,6,32.70326023,-0.29931,0.01613,-8.144644134,0.438919882,14.44645547 00415006_DHBD, CCCCCOC(=O)Nc1c(NC(=O)c2cccc(OC)c2)c(=O)c1=O,2,41.68402657,-0.31681,-0.01718,-8.620843634,-0.467491852,10.07804926 00415238_DHBD, CCCCCOC(=O)Nc1c(NCC(=O)NCC(=O)O)c(=O)c1=O,2,0.610393399,-0.30564,0.00793,-8.316892296,0.215786402,13.37107478 00415768_DHBD, CCCCCOC(=O)Nc1c(N[C@@H](C)c2ccc(Br)cc2)c1=O,4,15.90422634,-0.29931,0.03249,-8.144644134,0.884098386,16.5919711 00415840_DHBD, CCCCCOC(=O)Nc1c(N[C@@H](Cc2ccccc2)c2ccccc2)c1=O,4,28.16191311,-0.29233,0.03949,-7.954708562,1.074578186,17.50997901 00416131_DHBD, CCCCCOC(=O)Nc1c(N[C@H](CN=P(c2ccc(OC)cc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)c2ccccc2)c(=S)c1=S,3,21.51490351,-0.26955,-0.01131,-7.33483287,-0.307760934,10.84786446 00416852_DHBD, CCCCCOC(=O)Nc1c(Nc2ccc3ccccc3c2-c2c(N(C)C)ccc3ccccc23)c1=O,4,67.3623028,-0.26149,0.0072,-7.115508986,0.19592208,13.27533967 00417787_DHBD, CCCCN(CCCC)c1cc(O)nc(NC(=O)Nc2ccc(Br)cn2)n1,0,32.05482187,-0.2913,0.02101,-7.92668082,0.571711514,15.08643813 00418696_DHBD, CCCCN(CCCC)c1cc(O)nc(NS(=O)(=O)NC(=O)c2ccc(C)cc2)n1,6,53.26305852,-0.29807,0.00435,-8.110901998,0.11836959,12.9015793 00418838_DHBD, CCCCN(CCCC)c1cc(O)nc(NS(=O)(=O)NC[C@@H](C)O)n1,6,60.80119381,-0.30119,0.05268,-8.195801566,1.433496552,19.23976821 00418948_DHBD, CCCCN(CCCC)c1cc(O)nc(NS(=O)(=O)N[C@@H]2C[C@H](c3ccccc3)c3ccc(C)cc3N(CC(=O)OC(C)(C)C)C2=O)n1,6,12.97702872,-0.29516,0.03141,-8.031716824,0.854710074,16.4503356 00419263_DHBD, CCCCN(CCCC)c1cc(O)nc(NS(=O)(=O)Nc2nccs2)n1,6,2.174197372,-0.29111,0.01418,-7.921510654,0.385857652,14.1907247 00419880_DHBD, CCCCN(CCCC)c1cc(O)nc(Nc2c(NCC(=O)OC(C)(C)C)c(=O)c2=O)n1,2,11.24917265,-0.28006,0.01656,-7.620824684,0.450620784,14.50284739 00419958_DHBD, CCCCN(CCCC)c1cc(O)nc(Nc2c(NCCCC(=O)c3cccc(C)c3)c2=O)n1,4,13.28167817,-0.27272,0.00192,-7.421093008,0.052245888,12.58289941 00420034_DHBD, CCCCN(CCCC)c1cc(O)nc(Nc2c(NCCN3CCCCC3)c2=O)n1,4,21.71408476,-0.26534,0.05216,-7.220272876,1.419346624,19.17157333 00420325_DHBD, CCCCN(CCCC)c1cc(O)nc(Nc2c(NS(=O)(=O)c3ccc(Cl)cc3)c(=S)c2=S)n1,3,38.05588906,-0.29397,-0.02463,-7.999335258,-0.670216782,9.101026552 00420376_DHBD, CCCCN(CCCC)c1cc(O)nc(Nc2c(N[C@@H](C)C(=O)OC)c(=O)c2=O)n1,2,24.54422302,-0.28401,0.01531,-7.728309714,0.416606534,14.3389174 00421046_DHBD, CCCCN(CCCC)c1cc(O)nc(Nc2c(Nc3cc(C)c(O)cc3C(C)C)c2=O)n1,4,29.33887392,-0.26866,0.04266,-7.310614724,1.160838324,17.92570545 00422084_DHBD, CCCCNC(=O)NCCCCc1c[nH]cn1,0,39.85933429,-0.30666,0.08381,-8.344647924,2.280587434,23.32228053 00422095_DHBD, CCCCNC(=O)NCCCl,0,29.98994208,-0.33312,0.0789,-9.064661568,2.14697946,22.67836355 00422163_DHBD, CCCCNC(=O)NP(=O)(N(C)C=O)N(CC)CC,0,21.74943337,-0.32889,0.07592,-8.949557346,2.065889488,22.28755447 00422193_DHBD, CCCCNC(=O)N[C@@H](C)c1ccccc1,0,5.398181885,-0.31558,0.05155,-8.587373612,1.40274767,19.0915755 00422254_DHBD, CCCCNC(=O)N[C@H](C(=O)NC)C(C)(C)C,0,26.94304609,-0.32201,0.07777,-8.762342914,2.116230578,22.53017085 00422344_DHBD, CCCCNC(=O)Nc1cc(C(=O)N(C(C)C)C(C)C)cc2c(=O)c3cc(C(C)(C)C)cc(NC(C)=O)c3oc12,0,36.8692441,-0.29587,-0.01625,-8.051036918,-0.44218525,10.20001316 00422852_DHBD, CCCCNC(=O)c1cccc(CNC(=O)N[C@@H](C)C2CCCCC2)n1,0,32.2962297,-0.32746,0.00974,-8.910645044,0.265039036,13.60844539 00423083_DHBD, CCCCNC(=O)c1cccc(CNC(=O)Nc2ccc(Cl)cc2)n1,0,29.87946761,-0.29764,0.00417,-8.099201096,0.113471538,12.87797338 00423150_DHBD, CCCCNC(=O)c1cccc(CNC(=O)Nc2cccc3cc[nH]c23)n1,0,25.04188041,-0.27751,0.00537,-7.551435614,0.146125218,13.03534617 00423211_DHBD, CCCCNC(=O)c1cccc(CNC(=O)Nc2nc3nc(N)ncc3cc2-c2c(Cl)cccc2Cl)n1,0,55.43212933,-0.29932,-0.01118,-8.144916248,-0.304223452,10.86491318 00423223_DHBD, CCCCNC(=O)c1cccc(CNC(=O)Nc2nn3ccccc3c2C(=O)OC)n1,0,28.52511463,-0.29445,0.00703,-8.01239673,0.191296142,13.25304519 00423411_DHBD, CCCCNC(=O)c1cccc(CNC(=S)NCCCCc2c[nH]cn2)n1,1,28.41759961,-0.28518,0.00827,-7.760147052,0.225038278,13.41566373 00423562_DHBD, CCCCNC(=O)c1cccc(CNC(=S)N[C@@H]2CC[C@@H]2C(=O)OC(C)(C)C)n1,1,37.27696563,-0.29446,0.00588,-8.012668844,0.160003032,13.1022296 00423650_DHBD, CCCCNC(=O)c1cccc(CNC(=S)Nc2c(C)cc(C)cc2C)n1,1,37.98543539,-0.2891,0.00575,-7.86681574,0.15646555,13.08518088 00423966_DHBD, CCCCNC(=O)c1cccc(CNS(=O)(=O)NC(=O)c2c(Cl)cc(Cl)cc2Cl)n1,6,2.001229352,-0.32902,0.00168,-8.953094828,0.045715152,12.55142486 00424273_DHBD, CCCCNC(=O)c1cccc(CNS(=O)(=O)N[C@H](CN=P(c2ccc(OC)cc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)c2ccccc2)n1,6,62.99326246,-0.28057,0.00847,-7.634702498,0.230480558,13.44189253 00424368_DHBD, CCCCNC(=O)c1cccc(CNS(=O)(=O)Nc2cc(Nc3ccc4ncn(C)c(=O)c4c3F)c(C)cc2F)n1,6,7.736577914,-0.28078,-0.0081,-7.640416892,-0.22041234,11.26883666 00424525_DHBD, CCCCNC(=O)c1cccc(CNS(=O)(=O)Nc2nc(C)cc(C)n2)n1,6,52.64778072,-0.32961,0.0094,-8.969149554,0.25578716,13.56385644 00424690_DHBD, CCCCNC(=O)c1cccc(CNc2c(NC(=O)Cc3ccccc3)c(=O)c(=O)c2=O)n1,5,61.36670487,-0.31925,-0.05816,-8.68723945,-1.582615024,4.703768659 00424903_DHBD, CCCCNC(=O)c1cccc(CNc2c(NC(=O)c3ccc([N+](=O)[O-])cc3)c(=O)c2=O)n1,2,25.27606345,-0.31537,-0.05495,-8.581659218,-1.49526643,5.124740858 00424955_DHBD, CCCCNC(=O)c1cccc(CNc2c(NC(=O)c3ccccc3Cl)c(=O)c2=O)n1,2,55.51588385,-0.31378,-0.01204,-8.538393092,-0.327625256,10.75212935 00424992_DHBD, CCCCNC(=O)c1cccc(CNc2c(NC(=O)c3cn(C)nc3C(F)F)c(=S)c2=S)n1,3,29.57583087,-0.29442,-0.03878,-8.011580388,-1.055258092,7.245339132 00425056_DHBD, CCCCNC(=O)c1cccc(CNc2c(NC(CO)CO)c(=S)c2=S)n1,3,12.0521636,-0.27784,-0.01554,-7.560415376,-0.422865156,10.2931254 00425335_DHBD, CCCCNC(=O)c1cccc(CNc2c(NCCNC(=O)c3ccc(OC)cc3)c(=O)c2=O)n1,2,19.19928316,-0.29128,-0.00049,-7.926136592,-0.013333586,12.2668424 00425405_DHBD, CCCCNC(=O)c1cccc(CNc2c(NCCc3ccccc3)c2=O)n1,4,19.55343208,-0.28654,0.00055,-7.797154556,0.01496627,12.40323215 00425676_DHBD, CCCCNC(=O)c1cccc(CNc2c(N[C@@H](C)C(C)C)c(=S)c2=S)n1,3,25.06748727,-0.27398,-0.01049,-7.455379372,-0.285447586,10.95540253 00425847_DHBD, CCCCNC(=O)c1cccc(CNc2c(N[C@@H]3CCCC[C@H]3P(c3ccccc3)c3ccccc3)c(=O)c2=O)n1,2,25.07444291,-0.28628,0.00558,-7.790079592,0.151839612,13.06288641 00426305_DHBD, CCCCNC(=O)c1cccc(CNc2c(Nc3cc(C(C)(C)C)cc4c(=O)c5cc(C(=O)N(C(C)C)C(C)C)cc(NC(C)=O)c5oc34)c2=O)n1,4,4.646541009,-0.2812,-0.02775,-7.65184568,-0.75511635,8.691857311 00426491_DHBD, CCCCNC(=O)c1cccc(CNc2c(Nc3ccc(/C=[N+](\[O-])C(C)(C)C)cc3)c(=O)c2=O)n1,2,5.435582179,-0.28489,-0.01191,-7.752255746,-0.324087774,10.76917807 00426535_DHBD, CCCCNC(=O)c1cccc(CNc2c(Nc3ccc(C(=O)O)cc3)c(=O)c2=O)n1,2,19.39762215,-0.29439,-0.01332,-8.010764046,-0.362455848,10.58426505 00426750_DHBD, CCCCNC(=O)c1cccc(CNc2c(Nc3ccc4c(c3)CC[C@]43OC(=O)N(CC(=O)N4Cc5ccccc5CC[C@H]4C)C3=O)c(=O)c(=O)c2=O)n1,5,51.08027977,-0.28891,-0.03636,-7.861645574,-0.989406504,7.562707581 00426962_DHBD, CCCCNC(=O)c1cccc(CNc2c(Nc3ccccc3C(=O)Cc3cccc(Br)c3)c(=O)c(=O)c2=O)n1,5,56.14643532,-0.29293,-0.04289,-7.971035402,-1.167096946,6.706337344 00427222_DHBD, CCCCNC(=S)N/C(=N/c1c(C(C)C)cccc1C(C)C)c1ccc(OC)cc1,1,32.449763,-0.28082,0.01373,-7.641505348,0.373612522,14.1317099 00427225_DHBD, CCCCNC(=S)N/C(N)=N/S(=O)(=O)c1ccc(C)cc1,1,30.02607278,-0.2951,0.02099,-8.03008414,0.571167286,15.08381525 00427390_DHBD, CCCCNC(=S)NCCCC,1,4.296862596,-0.27678,0.06148,-7.531571292,1.672956872,20.39383529 00427634_DHBD, CCCCNC(=S)Nc1c(C)cccc1C,1,23.12353804,-0.28327,0.04701,-7.708173278,1.279207914,18.4961818 00427888_DHBD, CCCCNS(=O)(=O)N/C(N)=N/S(=O)(=O)c1ccc(C)cc1,6,4.458364467,-0.33399,0.01462,-9.088335486,0.397830668,14.24842805 00427933_DHBD, CCCCNS(=O)(=O)NC(=O)[C@@H](C)c1ccc(CC(C)C)cc1,6,75.90005354,-0.32645,0.02888,-8.88316153,0.785865232,16.11854131 00427960_DHBD, CCCCNS(=O)(=O)NC(=O)c1ccc(C(F)(F)F)cc1,6,74.93179727,-0.36251,-0.0149,-9.864404614,-0.40544986,10.37705755 00428095_DHBD, CCCCNS(=O)(=O)NCCc1ccccc1Cl,6,29.18880978,-0.31559,0.04841,-8.587645726,1.317303874,18.67978338 00428303_DHBD, CCCCNS(=O)(=O)Nc1c(Cl)cccc1Cl,6,8.68410235,-0.33567,0.01535,-9.134050638,0.41769499,14.34416316 00428941_DHBD, CCCCNc1c(NC(=O)c2ccccc2F)c(=O)c1=O,2,15.73868054,-0.29757,-0.0167,-8.097296298,-0.45443038,10.14099837 00429085_DHBD, CCCCNc1c(NC2([C@H]3CCCS3(=O)=O)CCCCC2)c(=O)c1=O,2,23.34459516,-0.27655,0.03718,-7.52531267,1.011719852,17.2070364 00429149_DHBD, CCCCNc1c(NCC(=O)OC(C)(C)C)c(=O)c1=O,2,24.20967472,-0.2785,0.04082,-7.5783749,1.110769348,17.68440052 00429352_DHBD, CCCCNc1c(NCCSCc2ccccn2)c(=O)c(=O)c1=O,5,48.46428817,-0.28439,-0.02182,-7.738650046,-0.593752748,9.469541156 00429383_DHBD, CCCCNc1c(NCCc2ccc(OC)c(OC)c2)c1=O,4,7.030440705,-0.27353,0.05574,-7.443134242,1.516763436,19.64106881 00429571_DHBD, CCCCNc1c(NS(=O)(=O)c2c(C(=O)OCC)cnn2C)c1=O,4,18.0001625,-0.29883,-0.0009,-8.131582662,-0.02449026,12.21307337 00429653_DHBD, CCCCNc1c(N[C@@H](C)C(C)C)c(=O)c1=O,2,28.17040279,-0.27697,0.04171,-7.536741458,1.134987494,17.80111867 00429926_DHBD, CCCCNc1c(N[C@H](C(=O)N[C@]23C[C@H]4C[C@H](C[C@H](C4)C2)C3)C(C)(C)C)c(=S)c1=S,3,3.253595051,-0.27383,-0.01025,-7.451297662,-0.27891685,10.98687709 00430045_DHBD, CCCCNc1c(N[C@H](Cc2c[nH]c3ccccc23)C(=O)O)c(=O)c1=O,2,28.51283235,-0.27557,0.03013,-7.498645498,0.819879482,16.28247129 00430213_DHBD, CCCCNc1c(Nc2c(Cl)c(Cl)cc(Cl)c2Cl)c(=O)c1=O,2,44.85913586,-0.29385,0.00058,-7.99606989,0.015782612,12.40716647 00430244_DHBD, CCCCNc1c(Nc2c(F)cc(O)cc2F)c(=O)c(=O)c1=O,5,34.0287585,-0.28889,-0.03234,-7.861101346,-0.880016676,8.08990641 00430877_DHBD, CCCCNc1c(Nc2ccccc2-n2c(C)csc2=S)c(=O)c1=O,2,47.20918359,-0.28376,0.00904,-7.721506864,0.245991056,13.5166446 00430968_DHBD, CCCCNc1c(Nc2ccccc2SC(C)(C)C)c(=O)c(=O)c1=O,5,63.72155683,-0.28619,-0.03889,-7.787630566,-1.058251346,7.230913293 00431357_DHBD, CCCC[C@@H](NC(=O)NCC(OCC)OCC)P(=O)(Oc1ccccc1)Oc1ccccc1,0,32.10732968,-0.3212,0.04073,-8.74030168,1.108320322,17.67259756 00431921_DHBD, CCCC[C@@H](NC(=S)NC(=O)c1c(C)nn(-c2ccccc2)c1Cl)P(=O)(Oc1ccccc1)Oc1ccccc1,1,30.06494519,-0.29296,0.00403,-7.971851744,0.109661942,12.85961323 00432295_DHBD, CCCC[C@@H](NC(=S)Nc1cc(C(C)(C)C)nn1-c1ccccc1)P(=O)(Oc1ccccc1)Oc1ccccc1,1,8.909943042,-0.29203,0.03476,-7.946545142,0.945868264,16.88966796 00432561_DHBD, CCCC[C@@H](NS(=O)(=O)NC(=O)Oc1ccccc1)P(=O)(Oc1ccccc1)Oc1ccccc1,6,54.32109523,-0.33001,0.02876,-8.980034114,0.782599864,16.10280403 00432878_DHBD, CCCC[C@@H](NS(=O)(=O)N[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)C(C)(C)C)P(=O)(Oc1ccccc1)Oc1ccccc1,6,6.804432441,-0.31954,0.03287,-8.695130756,0.894438718,16.64180582 00433405_DHBD, CCCC[C@@H](Nc1c(NC(=O)[C@H]2CCC(=O)N2)c(=O)c(=O)c1=O)P(=O)(Oc1ccccc1)Oc1ccccc1,5,46.92258353,-0.32398,-0.05641,-8.815949372,-1.534995074,4.933270637 00434052_DHBD, CCCC[C@@H](Nc1c(NC[C@@H](O)c2ccccc2)c1=O)P(=O)(Oc1ccccc1)Oc1ccccc1,4,6.772644934,-0.28812,0.03426,-7.840148568,0.932262564,16.82409596 00434679_DHBD, CCCC[C@@H](Nc1c(N[C@H](Cc2ccccc2)C(=O)O)c(=S)c1=S)P(=O)(Oc1ccccc1)Oc1ccccc1,3,15.71148737,-0.27715,-0.01284,-7.54163951,-0.349394376,10.64721416 00434933_DHBD, CCCC[C@@H](Nc1c(Nc2cc(C(C)(C)C)nn2C)c(=O)c(=O)c1=O)P(=O)(Oc1ccccc1)Oc1ccccc1,5,29.35558471,-0.29907,-0.04707,-8.138113398,-1.280840598,6.158155478 00434967_DHBD, CCCC[C@@H](Nc1c(Nc2cc(C)ccc2O)c(=S)c1=S)P(=O)(Oc1ccccc1)Oc1ccccc1,3,9.966707437,-0.27632,-0.02303,-7.519054048,-0.626678542,9.310856931 00435418_DHBD, CCCC[C@@H](Nc1c(Nc2cccc(Cl)c2Cl)c(=O)c1=O)P(=O)(Oc1ccccc1)Oc1ccccc1,2,54.1608202,-0.29432,0.00248,-8.008859248,0.067484272,12.65634005 00436319_DHBD, CCCCc1cc(=O)[nH]c2nc(NC(=O)Nc3ccc(Cl)cn3)ccc12,0,36.28752497,-0.29535,-0.00922,-8.03688699,-0.250889108,11.1219554 00436322_DHBD, CCCCc1cc(=O)[nH]c2nc(NC(=O)Nc3ccc(F)cc3)ccc12,0,6.320644505,-0.2917,-0.00859,-7.93756538,-0.233745926,11.20457611 00436447_DHBD, CCCCc1cc(=O)[nH]c2nc(NC(=O)Nc3nc[nH]n3)ccc12,0,0.459259675,-0.29017,-0.00504,-7.895931938,-0.137145456,11.67013726 00436899_DHBD, CCCCc1cc(=O)[nH]c2nc(NC(=S)Nc3c4ccccc4nc4ccccc34)ccc12,1,42.60151062,-0.28804,-0.03702,-7.837971656,-1.007366028,7.47615255 00436973_DHBD, CCCCc1cc(=O)[nH]c2nc(NC(=S)Nc3ccc(C/C=N\OC(C)(C)C)cc3)ccc12,1,56.95103079,-0.29184,-0.01351,-7.941374976,-0.367626014,10.55934769 00437083_DHBD, CCCCc1cc(=O)[nH]c2nc(NC(=S)Nc3nc(-c4ccccc4)cs3)ccc12,1,23.22099501,-0.28842,-0.02212,-7.848311988,-0.601916168,9.43019796 00437374_DHBD, CCCCc1cc(=O)[nH]c2nc(NS(=O)(=O)NCc3ccc(OC)cc3)ccc12,6,56.20368532,-0.2963,-0.00874,-8.06273782,-0.237827636,11.18490451 00438304_DHBD, CCCCc1cc(=O)[nH]c2nc(Nc3c(NC(c4ccc5ccccc5c4)c4ccc5ccccc5c4)c3=O)ccc12,4,48.05039402,-0.27865,-0.01218,-7.58245661,-0.331434852,10.73376919 00438651_DHBD, CCCCc1cc(=O)[nH]c2nc(Nc3c(NCN4CCOCC4)c(=S)c3=S)ccc12,3,17.13760862,-0.27543,-0.03156,-7.494835902,-0.858791784,8.19219872 00438670_DHBD, CCCCc1cc(=O)[nH]c2nc(Nc3c(NC[C@@H]4CCC5=NN(c6ccccc6)[C]N54)c(=O)c3=O)ccc12,2,34.43663557,-0.27684,-0.00893,-7.533203976,-0.242997802,11.15998715 00438680_DHBD, CCCCc1cc(=O)[nH]c2nc(Nc3c(NC[C@@H]4CCCN4)c3=O)ccc12,4,26.03501916,-0.27298,-0.00273,-7.428167972,-0.074287122,11.97307987 00438815_DHBD, CCCCc1cc(=O)[nH]c2nc(Nc3c(NS(=O)(=O)c4cc(C#N)ccc4Oc4ccc(C)cc4)c(=S)c3=S)ccc12,3,27.8584197,-0.2901,-0.03921,-7.89402714,-1.066958994,7.188947217 00439121_DHBD, CCCCc1cc(=O)[nH]c2nc(Nc3c(N[C@@H]4c5ccccc5C[C@H]4OC(=O)CCl)c(=O)c(=O)c3=O)ccc12,5,51.27758984,-0.28829,-0.05262,-7.844774506,-1.431863868,5.430306348 00439139_DHBD, CCCCc1cc(=O)[nH]c2nc(Nc3c(N[C@H](C(=O)N(CC(C)C)CC(C)C)C(C)(C)C)c(=S)c3=S)ccc12,3,33.31737803,-0.27187,-0.02793,-7.397963318,-0.760014402,8.668251394 00439197_DHBD, CCCCc1cc(=O)[nH]c2nc(Nc3c(N[C@H](C)CC)c(=O)c(=O)c3=O)ccc12,5,49.38903378,-0.28627,-0.04427,-7.789807478,-1.204648678,6.525358642 00439544_DHBD, CCCCc1cc(=O)[nH]c2nc(Nc3c(Nc4cc(C(C)(C)C)nn4-c4ccccc4C)c3=O)ccc12,4,0.684211494,-0.28047,-0.00808,-7.631981358,-0.219868112,11.27145954 00439640_DHBD, CCCCc1cc(=O)[nH]c2nc(Nc3c(Nc4cc(F)cc(F)c4Cl)c3=O)ccc12,4,19.32200497,-0.28771,-0.00924,-7.828991894,-0.251433336,11.11933252 00439716_DHBD, CCCCc1cc(=O)[nH]c2nc(Nc3c(Nc4ccc(Br)c(C(F)(F)F)c4)c3=O)ccc12,4,0.199786616,-0.28397,-0.01254,-7.727221258,-0.341230956,10.68655736 00440034_DHBD, CCCCc1cc(=O)[nH]c2nc(Nc3c(Nc4cccc(CO)c4)c(=O)c3=O)ccc12,2,67.72242337,-0.28713,-0.02435,-7.813209282,-0.66259759,9.137746868 00440268_DHBD, CCCCc1cc(=O)[nH]c2nc(Nc3c(Nc4nc(C)cc(=O)[nH]4)c3=O)ccc12,4,0.07883351,-0.29224,-0.017,-7.952259536,-0.4625938,10.10165517 00440387_DHBD, CCCCc1cc(=O)[nH]c2nc(Nc3c(Nc4nnc(-c5ccccc5F)s4)c(=S)c3=S)ccc12,3,26.42306568,-0.28585,-0.04569,-7.77837869,-1.243288866,6.33913418 00440616_DHBD, CCCCc1cc2cc(C(F)(F)F)cc(NC(=O)NCCCl)c2[nH]1,0,24.53666818,-0.28161,0.03216,-7.663002354,0.875118624,16.54869359 00440714_DHBD, CCCCc1cc2cc(C(F)(F)F)cc(NC(=O)N[C@@H](CC(C)C)C(=O)OC)c2[nH]1,0,5.922697066,-0.27694,0.03763,-7.535925116,1.023964982,17.2660512 00440773_DHBD, CCCCc1cc2cc(C(F)(F)F)cc(NC(=O)N[C@H](C(=O)NC(C)C)C(C)(C)C)c2[nH]1,0,12.93583017,-0.28048,0.03373,-7.632253472,0.917840522,16.75458965 00440905_DHBD, CCCCc1cc2cc(C(F)(F)F)cc(NC(=O)Nc3cc[n+]([O-])cc3)c2[nH]1,0,23.5694164,-0.28292,0.00401,-7.698649288,0.109117714,12.85699035 00441148_DHBD, CCCCc1cc2cc(C(F)(F)F)cc(NC(=S)NC(=O)[C@H](C)Oc3ccc(Cl)cc3Cl)c2[nH]1,1,49.22961635,-0.29496,-0.00581,-8.026274544,-0.158098234,11.56915639 00441661_DHBD, CCCCc1cc2cc(C(F)(F)F)cc(NC(=S)Nc3cccc4c(OCC(C)C)cc(C(=O)NCc5c(F)c(F)c(F)c(F)c5F)nc34)c2[nH]1,1,38.31526442,-0.28463,-0.01782,-7.745180782,-0.484907148,9.994117105 00441866_DHBD, CCCCc1cc2cc(C(F)(F)F)cc(NS(=O)(=O)NC(=S)c3ccccc3)c2[nH]1,6,16.90642231,-0.30038,-0.0395,-8.173760332,-1.0748503,7.150915461 00441995_DHBD, CCCCc1cc2cc(C(F)(F)F)cc(NS(=O)(=O)NCc3ccc(F)cc3)c2[nH]1,6,25.6323374,-0.29933,0.01771,-8.145188362,0.481913894,14.65366297 00442336_DHBD, CCCCc1cc2cc(C(F)(F)F)cc(NS(=O)(=O)Nc3ccccc3/N=C/C=C/c3ccc(N(C)C)cc3)c2[nH]1,6,178.6528271,-0.26352,-0.01885,-7.170748128,-0.51293489,9.859038798 00442599_DHBD, CCCCc1cc2cc(C(F)(F)F)cc(Nc3c(NC(=O)[C@@H](C)Oc4ccc(Cl)cc4Cl)c3=O)c2[nH]1,4,26.40958991,-0.29185,0.02044,-7.94164709,0.556201016,15.01168606 00442894_DHBD, CCCCc1cc2cc(C(F)(F)F)cc(Nc3c(NC(C)C)c(=S)c3=S)c2[nH]1,3,18.8496556,-0.27972,-0.02255,-7.611572808,-0.61361707,9.373806045 00443072_DHBD, CCCCc1cc2cc(C(F)(F)F)cc(Nc3c(NCCC(C)C)c(=O)c(=O)c3=O)c2[nH]1,5,42.18084433,-0.28306,-0.04551,-7.702458884,-1.238390814,6.362740098 00443273_DHBD, CCCCc1cc2cc(C(F)(F)F)cc(Nc3c(NCN4CCOCC4)c(=O)c3=O)c2[nH]1,2,15.40628082,-0.27589,0.00127,-7.507353146,0.034558478,12.49765582 00443482_DHBD, CCCCc1cc2cc(C(F)(F)F)cc(Nc3c(NS(=O)(=O)c4cnccc4Nc4cccc(C)c4)c(=S)c3=S)c2[nH]1,3,31.18931492,-0.29233,-0.03047,-7.954708562,-0.829131358,8.335145666 00443621_DHBD, CCCCc1cc2cc(C(F)(F)F)cc(Nc3c(N[C@@H](c4ccccc4)P(=O)(Oc4ccccc4)Oc4ccccc4)c(=O)c3=O)c2[nH]1,2,9.943103439,-0.27835,-0.00403,-7.57429319,-0.109661942,11.80259269 00443803_DHBD, CCCCc1cc2cc(C(F)(F)F)cc(Nc3c(N[C@H](C(=O)OC)[C@@H](C)CC)c3=O)c2[nH]1,4,0.771997094,-0.27646,0.03262,-7.522863644,0.887635868,16.60901982 00443858_DHBD, CCCCc1cc2cc(C(F)(F)F)cc(Nc3c(N[C@H](CC(C)C)NC(=O)[C@@H]4CCCN4C(=O)C(C)(C)C)c(=S)c3=S)c2[nH]1,3,-28.33426,-0.2705,-0.02323,-7.3606837,-0.632120822,9.284628134 00443971_DHBD, CCCCc1cc2cc(C(F)(F)F)cc(Nc3c(N[C@H]4CCCc5ccccc54)c3=O)c2[nH]1,4,14.63907883,-0.26669,0.04101,-7.257008266,1.115939514,17.70931788 00444125_DHBD, CCCCc1cc2cc(C(F)(F)F)cc(Nc3c(Nc4cc(-c5ccccn5)[nH]n4)c(=O)c3=O)c2[nH]1,2,28.13498217,-0.27327,-0.00832,-7.436059278,-0.226398848,11.23998498 00444235_DHBD, CCCCc1cc2cc(C(F)(F)F)cc(Nc3c(Nc4cc(Cl)c(OC(F)(F)[C@@H](F)C(F)(F)F)cc4Cl)c3=O)c2[nH]1,4,20.42609778,-0.2777,0.00188,-7.55660578,0.051157432,12.57765365 00444287_DHBD, CCCCc1cc2cc(C(F)(F)F)cc(Nc3c(Nc4cc(OC)ccc4OC)c3=O)c2[nH]1,4,21.03491787,-0.26719,0.02215,-7.270613966,0.60273251,15.23594228 00444510_DHBD, CCCCc1cc2cc(C(F)(F)F)cc(Nc3c(Nc4ccc(OC)c(Cl)c4)c(=S)c3=S)c2[nH]1,3,29.64301172,-0.27027,-0.02094,-7.354425078,-0.569806716,9.584947865 00445241_DHBD, CCCCc1ccc(NC(=O)NCCC[Si](OCC)(OCC)OCC)cc1,0,30.08150251,-0.28542,0.0557,-7.766677788,1.51567498,19.63582305 00445349_DHBD, CCCCc1ccc(NC(=O)N[C@@H](CP(c2ccccc2)c2ccccc2)[C@@H](C)O[Si](C)(C)C)cc1,0,24.35787432,-0.2837,0.03635,-7.71987418,0.98913439,17.09818689 00445386_DHBD, CCCCc1ccc(NC(=O)N[C@@H]2C[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)cc1,0,10.11011637,-0.29067,0.04955,-7.909537638,1.34832487,18.82928753 00445845_DHBD, CCCCc1ccc(NC(=S)NC(N)=NC(=O)OC(C)(C)C)cc1,1,58.10305144,-0.29018,0.0064,-7.896204052,0.17415296,13.17042448 00446136_DHBD, CCCCc1ccc(NC(=S)Nc2c(CC)cccc2CC)cc1,1,45.23884086,-0.2848,0.02947,-7.74980672,0.801919958,16.19591626 00446272_DHBD, CCCCc1ccc(NC(=S)Nc2ccc3ccccc3c2-c2c(P(c3ccccc3)c3ccccc3)ccc3ccccc23)cc1,1,44.55402026,-0.27803,0.00362,-7.565585542,0.098505268,12.80584419 00446464_DHBD, CCCCc1ccc(NS(=O)(=O)NC(=O)c2ccc(F)cc2)cc1,6,22.53736524,-0.30768,0.00181,-8.372403552,0.049252634,12.56847357 00446605_DHBD, CCCCc1ccc(NS(=O)(=O)NC[C@@H]2CCCN2)cc1,6,49.21465964,-0.30579,0.0405,-8.320974006,1.1020617,17.64243444 00446953_DHBD, CCCCc1ccc(NS(=O)(=O)Nc2cccc3c(OCC(C)C)cc(C(=O)NCc4ccccc4)nc23)cc1,6,20.64606545,-0.28747,-0.01546,-7.822461158,-0.420688244,10.30361691 00447671_DHBD, CCCCc1ccc(Nc2c(NCC(N)=O)c(=O)c2=O)cc1,2,22.07032709,-0.2828,0.00284,-7.69538392,0.077280376,12.70355188 00447921_DHBD, CCCCc1ccc(Nc2c(NC[C@@H](O)c3ccccc3)c2=O)cc1,4,12.19568344,-0.27836,0.03205,-7.574565304,0.87212537,16.53426775 00448134_DHBD, CCCCc1ccc(Nc2c(N[C@@H](C(C)(C)C)P(=O)(Oc3ccccc3)Oc3ccccc3)c(=O)c(=O)c2=O)cc1,5,52.43267211,-0.27542,-0.03185,-7.494563788,-0.86668309,8.154166964 00448936_DHBD, CCCCc1ccc(Nc2c(Nc3cc[n+]([O-])cc3)c(=S)c2=S)cc1,3,39.26400209,-0.27029,-0.0319,-7.354969306,-0.86804366,8.147609764 00449015_DHBD, CCCCc1ccc(Nc2c(Nc3ccc(C(=O)OCC)cc3)c(=O)c2=O)cc1,2,50.64171368,-0.2787,-0.00782,-7.58381718,-0.212793148,11.30555698 00449087_DHBD, CCCCc1ccc(Nc2c(Nc3ccc(F)c(F)c3F)c(=O)c2=O)cc1,2,34.88682394,-0.28139,0.00423,-7.657015846,0.115104222,12.88584202 00449351_DHBD, CCCCc1ccc(Nc2c(Nc3cccc4cnccc34)c(=O)c2=O)cc1,2,37.92400932,-0.27826,-0.00973,-7.571844164,-0.264766922,11.05507196 00451057_DHBD, CCCN(CCC)[C@@H]1CCCC[C@@H]1NS(=O)(=O)NC(=O)[C@H]1CCC(=O)N1,6,32.3100905,-0.27375,0.04496,-7.44912075,1.223424544,18.22733663 00451402_DHBD, CCCN(CCC)[C@@H]1CCCC[C@@H]1NS(=O)(=O)Nc1c(-c2ccccc2)cccc1-c1ccccc1,6,18.98177145,-0.26341,0.01705,-7.167754874,0.46395437,14.56710794 00451439_DHBD, CCCN(CCC)[C@@H]1CCCC[C@@H]1NS(=O)(=O)Nc1cc(C)c2c(c1C)/C(=C1\c3ccccc3-c3ccc(N(C)C)cc31)[C@H](C)CS2,6,73.17402597,-0.25363,-0.01151,-6.901627382,-0.313203214,10.82163566 00451523_DHBD, CCCN(CCC)[C@@H]1CCCC[C@@H]1NS(=O)(=O)Nc1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1F,6,17.32109032,-0.29219,0.00458,-7.950898966,0.124628212,12.93174242 00452054_DHBD, CCCN(CCC)[C@@H]1CCCC[C@@H]1Nc1c(NC(=O)c2ccco2)c(=O)c1=O,2,21.9776039,-0.29144,-0.00145,-7.930490416,-0.03945653,12.14094418 00452651_DHBD, CCCN(CCC)[C@@H]1CCCC[C@@H]1Nc1c(NS(=O)(=O)C(F)(F)F)c(=S)c1=S,3,1.113670719,-0.29679,-0.03598,-8.076071406,-0.979066172,7.612542296 00452951_DHBD, CCCN(CCC)[C@@H]1CCCC[C@@H]1Nc1c(N[C@@H]2N(C)C(c3ccc(F)cc3)=NC2(C(F)(F)F)C(F)(F)F)c(=S)c1=S,3,25.31378193,-0.27756,-0.01955,-7.552796184,-0.53198287,9.767238007 00453166_DHBD, CCCN(CCC)[C@@H]1CCCC[C@@H]1Nc1c(N[C@H](c2ccnc3ccc(OC)cc23)[C@H]2C[C@@H]3CCN2C[C@@H]3CC)c(=O)c1=O,2,10.74308055,-0.27407,-0.00137,-7.457828398,-0.037279618,12.1514357 00453378_DHBD, CCCN(CCC)[C@@H]1CCCC[C@@H]1Nc1c(Nc2cc(C(C)(C)C)nn2-c2ccccc2)c(=O)c1=O,2,3.760252575,-0.27047,0.01729,-7.359867358,0.470485106,14.5985825 00453394_DHBD, CCCN(CCC)[C@@H]1CCCC[C@@H]1Nc1c(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(=O)c1=O,2,1.069022919,-0.29024,-0.00346,-7.897836736,-0.094151444,11.87734476 00453619_DHBD, CCCN(CCC)[C@@H]1CCCC[C@@H]1Nc1c(Nc2ccc(C)c(Cl)c2)c(=S)c1=S,3,7.208840486,-0.26637,-0.00982,-7.248300618,-0.267215948,11.043269 00453836_DHBD, CCCN(CCC)[C@@H]1CCCC[C@@H]1Nc1c(Nc2ccc3oc(=O)ccc3c2)c1=O,4,9.537170888,-0.27218,-0.01547,-7.406398852,-0.420960358,10.30230548 00454107_DHBD, CCCN(CCC)[C@@H]1CCCC[C@@H]1Nc1c(Nc2nc(C)cc(C)n2)c(=S)c1=S,3,20.38976694,-0.26858,-0.01674,-7.308437812,-0.455518836,10.13575261 00454313_DHBD, CCCOC(=O)CNC(=O)NC(=O)[C@@H](C)c1ccc(CC(C)C)cc1,0,37.75897868,-0.31446,0.04087,-8.556896844,1.112129918,17.69095772 00454659_DHBD, CCCOC(=O)CNC(=O)N[C@H]1[C@@H](COC(=O)n2ccnc2)C[C@H]2C[C@@H]1C2(C)C,0,32.24153929,-0.32322,0.03285,-8.795268708,0.89389449,16.63918294 00454831_DHBD, CCCOC(=O)CNC(=O)Nc1cccc2c1N[C@@H](C)CC2,0,16.07200496,-0.27185,0.06043,-7.39741909,1.644384902,20.25613411 00454890_DHBD, CCCOC(=O)CNC(=O)Nc1nc2c(C)cccc2s1,0,51.10961317,-0.29893,0.02203,-8.134303802,0.599467142,15.220205 00455070_DHBD, CCCOC(=O)CNC(=S)NCC(=O)O,1,24.32236277,-0.29885,0.05148,-8.13212689,1.400842872,19.08239542 00455255_DHBD, CCCOC(=O)CNC(=S)N[C@H](C(=O)N(C)C)C(C)(C)C,1,7.585061414,-0.28697,0.04596,-7.808855458,1.250635944,18.35848061 00456559_DHBD, CCCOC(=O)CNc1c(NC(=O)c2ccc(OC)cc2)c(=S)c1=S,3,37.36998991,-0.28152,-0.0294,-7.660553328,-0.80001516,8.475469732 00456730_DHBD, CCCOC(=O)CNc1c(NC(c2c(C(C)C)cc(C(C)C)cc2C(C)C)c2c(C(C)C)cc(C(C)C)cc2C(C)C)c(=O)c1=O,2,26.86222376,-0.27954,0.03413,-7.606674756,0.928725082,16.80704724 00456847_DHBD, CCCOC(=O)CNc1c(NCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(=S)c1=S,3,18.82567265,-0.28703,-0.01823,-7.810488142,-0.496063822,9.94034807 00456911_DHBD, CCCOC(=O)CNc1c(NCCCC(N)=O)c(=S)c1=S,3,22.65706087,-0.27113,-0.00612,-7.377826882,-0.166533768,11.52850176 00456924_DHBD, CCCOC(=O)CNc1c(NCCCN2CCCC2=O)c1=O,4,4.573298807,-0.28137,0.06944,-7.656471618,1.889559616,21.43774143 00457049_DHBD, CCCOC(=O)CNc1c(NCCc2ccc(O)c(O)c2)c(=O)c(=O)c1=O,5,39.58938314,-0.28789,-0.03212,-7.833889946,-0.874030168,8.118758087 00457238_DHBD, CCCOC(=O)CNc1c(NS(=O)(=O)C(F)(F)F)c(=O)c1=O,2,21.994766,-0.31965,0.00195,-8.69812401,0.05306223,12.58683373 00457308_DHBD, CCCOC(=O)CNc1c(NS(C)(=O)=O)c1=O,4,10.17657142,-0.30701,0.05677,-8.354171914,1.544791178,19.77614711 00457976_DHBD, CCCOC(=O)CNc1c(Nc2cc(C(C)(C)C)nn2-c2ccccc2C)c1=O,4,7.649207523,-0.27138,0.03345,-7.384629732,0.91022133,16.71786933 00458037_DHBD, CCCOC(=O)CNc1c(Nc2cc(Cl)c(OC(F)(F)[C@@H](F)C(F)(F)F)cc2Cl)c(=O)c(=O)c1=O,5,43.62747925,-0.30125,-0.04377,-8.19743425,-1.191042978,6.590930636 00458087_DHBD, CCCOC(=O)CNc1c(Nc2cc(OC)ccc2O)c(=S)c1=S,3,5.924272484,-0.27451,-0.01281,-7.469801414,-0.348578034,10.65114848 00458097_DHBD, CCCOC(=O)CNc1c(Nc2cc3ccc(N(CC)CC)cc3oc2=O)c(=O)c(=O)c1=O,5,35.78915748,-0.26216,-0.04252,-7.133740624,-1.157028728,6.75486062 00458234_DHBD, CCCOC(=O)CNc1c(Nc2ccc(Cl)c(C(F)(F)F)c2)c(=O)c1=O,2,20.49359644,-0.29544,-0.00891,-8.039336016,-0.242453574,11.16261003 00458629_DHBD, CCCOC(=O)CNc1c(Nc2ccccc2SC(C)(C)C)c(=O)c(=O)c1=O,5,40.76503271,-0.28591,-0.03012,-7.780011374,-0.819607368,8.381046062 00459385_DHBD, CCC[C@H](NC(=O)Nc1ccc(S(N)(=O)=O)cc1)P(=O)(Oc1ccccc1)Oc1ccccc1,0,9.488554461,-0.30787,0.02573,-8.377573718,0.700149322,15.70543775 00459404_DHBD, CCC[C@H](NC(=O)Nc1ccc2sc(N(C)C(=O)OC(C)(C)C)nc2c1I)P(=O)(Oc1ccccc1)Oc1ccccc1,0,13.46887411,-0.28392,0.02312,-7.725860688,0.629127568,15.36315194 00459509_DHBD, CCC[C@H](NC(=O)Nc1sc2c(c1C(=O)OCC)CCC2)P(=O)(Oc1ccccc1)Oc1ccccc1,0,0.903569015,-0.27496,0.01979,-7.482046544,0.538513606,14.92644247 00460229_DHBD, CCC[C@H](NS(=O)(=O)NC(=O)c1c(Cl)cccc1Cl)P(=O)(Oc1ccccc1)Oc1ccccc1,6,86.22426461,-0.33571,0.01302,-9.135139094,0.354292428,14.03859767 00460828_DHBD, CCC[C@H](Nc1c(N/C(=N/c2ccccc2)c2ccccc2)c(=O)c1=O)P(=O)(Oc1ccccc1)Oc1ccccc1,2,46.59931168,-0.28651,-0.00224,-7.796338214,-0.060953536,12.03734043 00460986_DHBD, CCC[C@H](Nc1c(NC(=O)OCc2ccccc2)c1=O)P(=O)(Oc1ccccc1)Oc1ccccc1,4,2.627051494,-0.29392,0.03758,-7.997974688,1.022604412,17.259494 00461050_DHBD, CCC[C@H](Nc1c(NC(=O)[C@H]2SC(N)=C(C#N)[C@@H]2c2ccc(Cl)cc2)c1=O)P(=O)(Oc1ccccc1)Oc1ccccc1,4,4.686891832,-0.30604,0.00941,-8.327776856,0.256059274,13.56516788 00461237_DHBD, CCC[C@H](Nc1c(NC(=O)c2cn(-c3ccccc3)nc2-c2ccc(C)cc2)c(=S)c1=S)P(=O)(Oc1ccccc1)Oc1ccccc1,3,48.44740947,-0.28753,-0.03311,-7.824093842,-0.900969454,7.98892554 00461504_DHBD, CCC[C@H](Nc1c(NCCCN2CCCC[C@H]2C)c(=O)c1=O)P(=O)(Oc1ccccc1)Oc1ccccc1,2,8.531168252,-0.27482,0.01966,-7.478236948,0.534976124,14.90939375 00461922_DHBD, CCC[C@H](Nc1c(N[C@@H](C)c2ccc(Br)cc2)c1=O)P(=O)(Oc1ccccc1)Oc1ccccc1,4,4.778646031,-0.28165,0.02789,-7.66409081,0.758925946,15.98870876 00463414_DHBD, CCC[C@H](Nc1c(Nc2nonc2/C=C/c2ccccc2)c1=O)P(=O)(Oc1ccccc1)Oc1ccccc1,4,12.05257617,-0.29517,-0.02244,-8.031988938,-0.610623816,9.388231884 00463578_DHBD, CCN(CC)C(=O)CNC(=O)NCC1CCCCC1,0,13.4040099,-0.31883,0.08418,-8.675810662,2.290655652,23.37080381 00463936_DHBD, CCN(CC)C(=O)CNC(=O)Nc1ccc2cccnc2c1O,0,11.25569135,-0.28216,0.01071,-7.677968624,0.291434094,13.73565506 00464115_DHBD, CCN(CC)C(=O)CNC(=S)NC(=O)c1ccc(Cl)nc1,1,33.99310459,-0.29651,-0.01123,-8.068452214,-0.305584022,10.85835598 00464146_DHBD, CCN(CC)C(=O)CNC(=S)NC(C)(C)C,1,11.84940762,-0.2779,0.07194,-7.56204806,1.957588116,21.7656014 00464342_DHBD, CCN(CC)C(=O)CNC(=S)N[C@@H]1C[C@H](c2ccccc2)c2ccc(C)cc2N(CC(=O)OC(C)(C)C)C1=O,1,8.111653931,-0.28417,0.02653,-7.732663538,0.721918442,15.81035294 00464606_DHBD, CCN(CC)C(=O)CNC(=S)Nc1nc(C(C)(C)C)c[nH]1,1,2.96741962,-0.27492,0.04199,-7.480958088,1.142606686,17.83783898 00464751_DHBD, CCN(CC)C(=O)CNS(=O)(=O)NC(C)(C)/C(=N/NC(=O)c1ccccc1O)N(C)c1ccccc1,6,28.65549903,-0.27791,0.02807,-7.562320174,0.763823998,16.01231468 00464763_DHBD, CCN(CC)C(=O)CNS(=O)(=O)NC(c1c(C(C)C)cc(C(C)C)cc1C(C)C)c1c(C(C)C)cc(C(C)C)cc1C(C)C,6,52.3396869,-0.30014,0.04471,-8.167229596,1.216621694,18.19455063 00464774_DHBD, CCN(CC)C(=O)CNS(=O)(=O)NC1CCCCC1,6,75.72251293,-0.33284,0.07106,-9.057042376,1.933642084,21.65019469 00464796_DHBD, CCN(CC)C(=O)CNS(=O)(=O)NCCC(N)=O,6,76.25292731,-0.33159,0.08083,-9.023028126,2.199497462,22.93147145 00464906_DHBD, CCN(CC)C(=O)CNS(=O)(=O)N[C@@H](C)c1cccc(Cl)c1,6,65.89283998,-0.32712,0.02109,-8.901393168,0.573888426,15.09692965 00465256_DHBD, CCN(CC)C(=O)CNc1c(N/C(=N/c2c(C(C)C)cccc2C(C)C)c2ccc(OC)cc2)c1=O,4,25.00087659,-0.28526,0.00708,-7.762323964,0.192656712,13.25960239 00465622_DHBD, CCN(CC)C(=O)CNc1c(NC(=O)c2cccnc2Cl)c(=O)c1=O,2,9.672829885,-0.31499,-0.02744,-8.571318886,-0.746680816,8.732511948 00466087_DHBD, CCN(CC)C(=O)CNc1c(NC[C@H]2CC[C@@](C)(N=C=O)CC2)c(=S)c1=S,3,3.383118264,-0.26119,0.00195,-7.107345566,0.05306223,12.58683373 00466103_DHBD, CCN(CC)C(=O)CNc1c(NCc2c(O)c(=O)cc(C)n2C)c(=S)c1=S,3,9.424975987,-0.27822,-0.01474,-7.570755708,-0.401096036,10.39804059 00466292_DHBD, CCN(CC)C(=O)CNc1c(N[C@@H](C)c2cccc(Cl)c2)c1=O,4,9.796307393,-0.28414,0.03326,-7.731847196,0.905051164,16.69295197 00466509_DHBD, CCN(CC)C(=O)CNc1c(N[C@H](C(=O)NCc2ccccc2)C(C)(C)C)c(=O)c(=O)c1=O,5,24.49899627,-0.29674,-0.03163,-8.074710836,-0.860696582,8.183018641 00466550_DHBD, CCN(CC)C(=O)CNc1c(N[C@H](C)c2cccc3ccccc23)c(=O)c1=O,2,8.943501612,-0.27969,0.00501,-7.610756466,0.136329114,12.98813433 00467223_DHBD, CCN(CC)C(=O)CNc1c(Nc2ccc3c(c2)C(C)(C)CC(C)(C)S3)c(=S)c1=S,3,8.806291916,-0.26052,-0.00491,-7.089113928,-0.133607974,11.68718598 00467446_DHBD, CCN(CC)C(=O)CNc1c(Nc2ccccc2NC(=O)c2cccc(N)c2)c(=O)c1=O,2,11.74379285,-0.28252,0.01301,-7.687764728,0.354020314,14.03728623 00467767_DHBD, CCN(CC)C(=O)[C@H](NC(=O)NC(=O)c1ccccc1F)C(C)(C)C,0,35.82904,-0.32456,-0.00027,-8.831731984,-0.007347078,12.29569408 00467979_DHBD, CCN(CC)C(=O)[C@H](NC(=O)N[C@@H]1[C@@H](CC2CCCCC2)[C@H]2CC[C@]1(C)C2(C)C)C(C)(C)C,0,21.57361744,-0.31322,0.07968,-8.523154708,2.168204352,22.78065586 00468069_DHBD, CCN(CC)C(=O)[C@H](NC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(C)cc1)C(C)(C)C,0,19.93214118,-0.28954,0.03503,-7.878788756,0.953215342,16.92507683 00468160_DHBD, CCN(CC)C(=O)[C@H](NC(=O)Nc1ccc(S(=O)(=O)NC(=O)c2ccccc2OC)cc1)C(C)(C)C,0,16.02456253,-0.30297,0.00708,-8.244237858,0.192656712,13.25960239 00468281_DHBD, CCN(CC)C(=O)[C@H](NC(=O)Nc1sc2nc(C)ccc2c1C(=O)N1CCC(N2CCC[C@]3(CCN(C(C)C)C3=O)C2)CC1)C(C)(C)C,0,10.19308985,-0.27875,0.01565,-7.58517775,0.42585841,14.38350636 00468369_DHBD, CCN(CC)C(=O)[C@H](NC(=S)NC(=O)c1ccccc1Br)C(C)(C)C,1,175.7128416,-0.29837,-0.00814,-8.119065418,-0.221500796,11.2635909 00468833_DHBD, CCN(CC)C(=O)[C@H](NC(=S)Nc1ccccc1SC(C)(C)C)C(C)(C)C,1,57.32041833,-0.28359,0.01857,-7.716880926,0.505315698,14.7664468 00469091_DHBD, CCN(CC)C(=O)[C@H](NS(=O)(=O)NC[C@@H]1CCCO1)C(C)(C)C,6,81.95868168,-0.32472,0.08011,-8.836085808,2.179905254,22.83704778 00469138_DHBD, CCN(CC)C(=O)[C@H](NS(=O)(=O)N[C@@H](C(C)(C)C)P(=O)(Oc1ccccc1)Oc1ccccc1)C(C)(C)C,6,22.97246652,-0.30805,0.02988,-8.38247177,0.813076632,16.2496853 00469226_DHBD, CCN(CC)C(=O)[C@H](NS(=O)(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O)C(C)(C)C,6,22.58760161,-0.28224,0.03875,-7.680145536,1.05444175,17.41293246 00469238_DHBD, CCN(CC)C(=O)[C@H](NS(=O)(=O)N[C@H]1CC[C@H](C)CC1)C(C)(C)C,6,36.33167495,-0.31968,0.08009,-8.698940352,2.179361026,22.8344249 00469412_DHBD, CCN(CC)C(=O)[C@H](NS(=O)(=O)Nc1cccc2cnccc12)C(C)(C)C,6,33.41845958,-0.30273,-0.00818,-8.237707122,-0.222589252,11.25834514 00469413_DHBD, CCN(CC)C(=O)[C@H](NS(=O)(=O)Nc1ccccc1)C(C)(C)C,6,14.14395492,-0.30679,0.04332,-8.348185406,1.178797848,18.01226049 00470133_DHBD, CCN(CC)C(=O)[C@H](Nc1c(NCCCSC)c(=O)c1=O)C(C)(C)C,2,19.10481788,-0.27806,0.0358,-7.566401884,0.97416812,17.0260577 00470225_DHBD, CCN(CC)C(=O)[C@H](Nc1c(NCCc2c[nH]cn2)c(=O)c1=O)C(C)(C)C,2,18.61036514,-0.27733,0.03566,-7.546537562,0.970358524,17.00769754 00470228_DHBD, CCN(CC)C(=O)[C@H](Nc1c(NCCc2cc(OC)ccc2OC)c(=O)c(=O)c1=O)C(C)(C)C,5,48.71979218,-0.27469,-0.02143,-7.474699466,-0.583140302,9.520687311 00470332_DHBD, CCN(CC)C(=O)[C@H](Nc1c(NCc2c(F)c(F)c(F)c(F)c2F)c(=O)c(=O)c1=O)C(C)(C)C,5,20.55211529,-0.30123,-0.04213,-8.196890022,-1.146416282,6.806006775 00470541_DHBD, CCN(CC)C(=O)[C@H](Nc1c(N[C@@H](CCc2ccccc2)P(=O)(Oc2ccccc2)Oc2ccccc2)c(=O)c1=O)C(C)(C)C,2,0.265666349,-0.28471,0.02331,-7.747357694,0.634297734,15.3880693 00471100_DHBD, CCN(CC)C(=O)[C@H](Nc1c(Nc2cc(C)cc(C)n2)c(=O)c(=O)c1=O)C(C)(C)C,5,41.4581551,-0.28106,-0.03134,-7.648036084,-0.852805276,8.221050397 00471109_DHBD, CCN(CC)C(=O)[C@H](Nc1c(Nc2cc(C)ccc2O)c(=O)c1=O)C(C)(C)C,2,18.82448521,-0.27747,0.01218,-7.550347158,0.331434852,13.92843672 00471767_DHBD, CCN(CC)C(=O)[C@H](Nc1c(Nc2nc(C)cs2)c1=O)C(C)(C)C,4,29.67801516,-0.27849,0.03534,-7.578102786,0.961650876,16.96573147 00472040_DHBD, CCN(CC)C[C@H](Cc1ccccc1)NC(=O)NC1CCN(Cc2ccccc2)CC1,0,9.11907559,-0.29046,0.05102,-7.903823244,1.388325628,19.02206919 00472100_DHBD, CCN(CC)C[C@H](Cc1ccccc1)NC(=O)NCCc1ccc(O)cc1,0,37.35046044,-0.29327,0.05308,-7.980287278,1.444381112,19.2922258 00472255_DHBD, CCN(CC)C[C@H](Cc1ccccc1)NC(=O)N[C@H](Cc1ccccc1)C(=O)OC,0,17.77154293,-0.30385,0.04644,-8.26818389,1.263697416,18.42142973 00472291_DHBD, CCN(CC)C[C@H](Cc1ccccc1)NC(=O)Nc1c(F)c(F)nc(F)c1F,0,43.27405906,-0.29592,0.01656,-8.052397488,0.450620784,14.50284739 00472322_DHBD, CCN(CC)C[C@H](Cc1ccccc1)NC(=O)Nc1cc(Cl)c(F)c(Cl)c1F,0,16.59170451,-0.30167,0.02906,-8.208863038,0.790763284,16.14214723 00472371_DHBD, CCN(CC)C[C@H](Cc1ccccc1)NC(=O)Nc1ccc(Cl)c(S(N)(=O)=O)c1O,0,8.807201451,-0.29598,0.01667,-8.054030172,0.453614038,14.51727323 00472558_DHBD, CCN(CC)C[C@H](Cc1ccccc1)NC(=S)NC(=O)OCc1ccccc1,1,44.45719688,-0.29325,0.02627,-7.97974305,0.714843478,15.7762555 00472703_DHBD, CCN(CC)C[C@H](Cc1ccccc1)NC(=S)NCCc1c[nH]cn1,1,39.71030337,-0.27255,0.06178,-7.41646707,1.681120292,20.43317849 00472914_DHBD, CCN(CC)C[C@H](Cc1ccccc1)NC(=S)Nc1cc(C(C)(C)C)nn1-c1ccccc1,1,4.780154082,-0.28852,0.03423,-7.851033128,0.931446222,16.82016164 00472995_DHBD, CCN(CC)C[C@H](Cc1ccccc1)NC(=S)Nc1ccc(OC(F)(F)F)cc1,1,43.35254781,-0.29309,0.0247,-7.975389226,0.67212158,15.57035944 00473374_DHBD, CCN(CC)C[C@H](Cc1ccccc1)NS(=O)(=O)NS(=O)c1c(C(C)C)cc(C(C)C)cc1C(C)C,6,0.016324017,-0.29324,0.01848,-7.979470936,0.502866672,14.75464384 00473456_DHBD, CCN(CC)C[C@H](Cc1ccccc1)NS(=O)(=O)N[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)C(C)(C)C,6,22.15711175,-0.27623,0.05175,-7.516605022,1.40818995,19.1178043 00473912_DHBD, CCN(CC)C[C@H](Cc1ccccc1)Nc1c(NC(=O)[C@@H]2SC(N)=C(C#N)[C@H]2c2ccc(OC)cc2)c1=O,4,16.74524003,-0.29502,0.00521,-8.027907228,0.141771394,13.01436313 00474241_DHBD, CCN(CC)C[C@H](Cc1ccccc1)Nc1c(NC2CCCCC2)c(=O)c(=O)c1=O,5,50.85575362,-0.2783,-0.02165,-7.57293262,-0.58912681,9.491835634 00474291_DHBD, CCN(CC)C[C@H](Cc1ccccc1)Nc1c(NCC(=O)OC)c(=S)c1=S,3,19.98224883,-0.27199,-0.00915,-7.401228686,-0.24898431,11.13113547 00474449_DHBD, CCN(CC)C[C@H](Cc1ccccc1)Nc1c(NCCSCc2[nH]cnc2Br)c(=O)c(=O)c1=O,5,5.781147342,-0.29737,-0.04244,-8.091854018,-1.154851816,6.765352139 00474752_DHBD, CCN(CC)C[C@H](Cc1ccccc1)Nc1c(N[C@@H](C)C(=O)OC)c1=O,4,4.343740835,-0.27923,0.05044,-7.598239222,1.372543016,18.94600568 00474794_DHBD, CCN(CC)C[C@H](Cc1ccccc1)Nc1c(N[C@@H](CO)Cc2ccccc2)c(=O)c1=O,2,31.998468,-0.27875,0.03545,-7.58517775,0.96464413,16.98015731 00474809_DHBD, CCN(CC)C[C@H](Cc1ccccc1)Nc1c(N[C@@H](Cc2ccccc2)CN(CC)CC)c(=O)c(=O)c1=O,5,46.69216857,-0.28545,-0.02847,-7.76749413,-0.774708558,8.597433641 00475014_DHBD, CCN(CC)C[C@H](Cc1ccccc1)Nc1c(N[C@H](C)C(C)(C)C)c(=O)c1=O,2,20.28159341,-0.27592,0.03731,-7.508169488,1.015257334,17.22408512 00475069_DHBD, CCN(CC)C[C@H](Cc1ccccc1)Nc1c(N[C@H](CN(C)C)C(C)C)c(=O)c(=O)c1=O,5,62.74037144,-0.2836,-0.03216,-7.71715304,-0.875118624,8.113512328 00475095_DHBD, CCN(CC)C[C@H](Cc1ccccc1)Nc1c(N[C@H](C[C@@](O)(C[C@@H](O)c2ccccc2)c2ccccc2)c2ccccc2)c(=S)c1=S,3,27.67118686,-0.26406,-0.00188,-7.185442284,-0.051157432,12.08455226 00475205_DHBD, CCN(CC)C[C@H](Cc1ccccc1)Nc1c(Nc2c(-c3ccccc3)nc(-c3ccccc3)nc2-c2ccccc2)c(=O)c(=O)c1=O,5,61.25986591,-0.28029,-0.03803,-7.627083306,-1.034849542,7.343697122 00475313_DHBD, CCN(CC)C[C@H](Cc1ccccc1)Nc1c(Nc2cc(C(C)(C)C)nn2-c2ccccc2)c(=O)c(=O)c1=O,5,50.1472154,-0.27768,-0.03773,-7.556061552,-1.026686122,7.383040319 00475538_DHBD, CCN(CC)C[C@H](Cc1ccccc1)Nc1c(Nc2ccc(C(N)=O)cc2)c(=O)c1=O,2,2.365859919,-0.28441,-0.0027,-7.739194274,-0.07347078,11.97701419 00476361_DHBD, CCN(CC)P(=O)(NC(=O)NC[C@@H]1CCCCC1=O)N(C)C=O,0,18.80259636,-0.32137,0.03237,-8.744927618,0.880833018,16.57623383 00476436_DHBD, CCN(CC)P(=O)(NC(=O)N[C@@H]1C(=O)N(C[C@]23C[C@H]4C[C@H](C[C@H](C4)C2)C3)c2ccccc2N(c2ccccc2)C1=O)N(C)C=O,0,2.710247564,-0.30682,0.01568,-8.349001748,0.426674752,14.38744068 00476605_DHBD, CCN(CC)P(=O)(NC(=O)Nc1ccc(C(F)(F)F)cc1)N(C)C=O,0,12.21261704,-0.32387,0.01895,-8.812956118,0.51565603,14.81628152 00476823_DHBD, CCN(CC)P(=O)(NC(=S)NC(=O)c1cc(OC)c(OC)c(OC)c1)N(C)C=O,1,25.71279907,-0.30192,-0.01119,-8.215665888,-0.304495566,10.86360174 00476870_DHBD, CCN(CC)P(=O)(NC(=S)NC(C)=O)N(C)C=O,1,49.14234118,-0.30502,-0.00412,-8.300021228,-0.112110968,11.79078973 00477311_DHBD, CCN(CC)P(=O)(NC(=S)Nc1cccs1)N(C)C=O,1,25.3134294,-0.29229,0.00996,-7.953620106,0.271025544,13.63729707 00477533_DHBD, CCN(CC)P(=O)(NS(=O)(=O)NCCNCc1ccccn1)N(C)C=O,6,62.57111293,-0.31699,0.03958,-8.625741686,1.077027212,17.52178197 00477624_DHBD, CCN(CC)P(=O)(NS(=O)(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O)N(C)C=O,6,39.78017845,-0.30507,0.04813,-8.301381798,1.309684682,18.64306306 00477676_DHBD, CCN(CC)P(=O)(NS(=O)(=O)N[C@H](C)C(C)(C)C)N(C)C=O,6,72.35930219,-0.33156,0.05729,-9.022211784,1.558941106,19.84434199 00477679_DHBD, CCN(CC)P(=O)(NS(=O)(=O)N[C@H](C)P(=O)(Oc1ccccc1)Oc1ccccc1)N(C)C=O,6,17.71399131,-0.31653,0.04349,-8.613224442,1.183423786,18.03455496 00478098_DHBD, CCN(CC)P(=O)(Nc1c(NC(=O)OC(C)(C)C)c(=O)c1=O)N(C)C=O,2,59.24731216,-0.26708,-0.01382,-7.267620712,-0.376061548,10.51869305 00478208_DHBD, CCN(CC)P(=O)(Nc1c(NC(=O)c2cc(F)c(F)c(F)c2F)c1=O)N(C)C=O,4,2.67113278,-0.31811,-0.02591,-8.656218454,-0.705047374,8.933162248 00478437_DHBD, CCN(CC)P(=O)(Nc1c(NC(c2ccccc2)(c2ccccc2)[C@@H]2CCCN2Cc2ccccc2)c(=O)c(=O)c1=O)N(C)C=O,5,50.90827479,-0.30117,-0.03615,-8.195257338,-0.98369211,7.590247818 00478784_DHBD, CCN(CC)P(=O)(Nc1c(NC[C@@]2(O)[C@H]([C@@H]3COC(C)(C)O3)O[C@H]3OC(C)(C)O[C@H]32)c1=O)N(C)C=O,4,8.169659886,-0.29706,0.06441,-8.083418484,1.752686274,20.77808718 00478964_DHBD, CCN(CC)P(=O)(Nc1c(N[C@@H](C)C(=O)OC)c1=O)N(C)C=O,4,8.415712608,-0.29928,0.05024,-8.143827792,1.367100736,18.91977688 00478988_DHBD, CCN(CC)P(=O)(Nc1c(N[C@@H](C)c2ccccc2)c1=O)N(C)C=O,4,11.68680988,-0.30246,0.04348,-8.230360044,1.183151672,18.03324352 00479225_DHBD, CCN(CC)P(=O)(Nc1c(N[C@H](C)C(c2ccccc2)(c2ccccc2)c2ccccc2)c(=O)c(=O)c1=O)N(C)C=O,5,33.98032773,-0.3025,-0.03824,-8.2314485,-1.040563936,7.316156885 00479265_DHBD, CCN(CC)P(=O)(Nc1c(N[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)c(=O)c(=O)c1=O)N(C)C=O,5,47.15291268,-0.31062,-0.03697,-8.452405068,-1.006005458,7.482709749 00479285_DHBD, CCN(CC)P(=O)(Nc1c(N[C@H](CN=P(c2ccc(OC)cc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)C(C)(C)C)c(=O)c(=O)c1=O)N(C)C=O,5,31.76043063,-0.28195,-0.04075,-7.67225423,-1.10886455,6.986985477 00480224_DHBD, CCN(CC)P(=O)(Nc1c(Nc2nc(C)nc(OC)n2)c1=O)N(C)C=O,4,51.06966111,-0.3113,0.02259,-8.47090882,0.614705526,15.29364563 00480348_DHBD, CCN(CC)P(=O)(Nc1c(Nc2nonc2/C=C/c2ccccc2)c1=O)N(C)C=O,4,17.80442897,-0.30488,-0.00509,-8.296211632,-0.138506026,11.66358006 00480508_DHBD, CCN(CC)c1ccc(/N=N/c2ccc(S(=O)(=O)NC(=O)NCCC(C)C)cc2)cc1,0,48.08084108,-0.27331,-0.03797,-7.437147734,-1.033216858,7.351565762 00480974_DHBD, CCN(CC)c1ccc(/N=N/c2ccc(S(=O)(=O)NC(=S)NC(=O)C(C)(C)C)cc2)cc1,1,46.54814459,-0.26787,-0.03426,-7.289117718,-0.932262564,7.838109954 00481208_DHBD, CCN(CC)c1ccc(/N=N/c2ccc(S(=O)(=O)NC(=S)NS(=O)(=O)c3ccccc3C(=O)OC)cc2)cc1,1,3.193278411,-0.27057,-0.02173,-7.362588498,-0.591303722,9.481344115 00481536_DHBD, CCN(CC)c1ccc(/N=N/c2ccc(S(=O)(=O)NC(=S)Nc3nc(O)cc(-c4ccccc4)n3)cc2)cc1,1,20.2667678,-0.27758,-0.04528,-7.553340412,-1.232132192,6.392903215 00481786_DHBD, CCN(CC)c1ccc(/N=N/c2ccc(S(=O)(=O)NS(=O)(=O)NCc3ccc(Br)cc3)cc2)cc1,6,27.68068327,-0.27137,-0.03677,-7.384357618,-1.000563178,7.508938546 00481954_DHBD, CCN(CC)c1ccc(/N=N/c2ccc(S(=O)(=O)NS(=O)(=O)Nc3cc(C#N)nn3-c3c(Cl)cc(C(F)(F)F)cc3Cl)cc2)cc1,6,44.8130477,-0.2823,-0.03402,-7.68177822,-0.925731828,7.869584511 00482843_DHBD, CCN(CC)c1ccc(/N=N/c2ccc(S(=O)(=O)Nc3c(NCCN(Cc4ccccn4)Cc4ccccn4)c(=S)c3=S)cc2)cc1,3,34.16659617,-0.26862,-0.03646,-7.309526268,-0.992127644,7.549593182 00483036_DHBD, CCN(CC)c1ccc(/N=N/c2ccc(S(=O)(=O)Nc3c(NCc4cc(C)cc(C(=O)c5ccccc5)c4)c3=O)cc2)cc1,4,8.528436408,-0.27442,-0.03886,-7.467352388,-1.057435004,7.234847613 00483269_DHBD, CCN(CC)c1ccc(/N=N/c2ccc(S(=O)(=O)Nc3c(N[C@@H](c4ccccc4)[C@@H](N)c4ccccc4)c(=O)c(=O)c3=O)cc2)cc1,5,50.01766322,-0.27305,-0.04743,-7.43007277,-1.290636702,6.110943642 00483341_DHBD, CCN(CC)c1ccc(/N=N/c2ccc(S(=O)(=O)Nc3c(N[C@@H]4CCCC[C@H]4n4c(C)ccc4C)c(=O)c(=O)c3=O)cc2)cc1,5,48.59070277,-0.26726,-0.03517,-7.272518764,-0.957024938,7.718768926 00483446_DHBD, CCN(CC)c1ccc(/N=N/c2ccc(S(=O)(=O)Nc3c(N[C@H](C)C(c4ccccc4)(c4ccccc4)c4ccccc4)c(=O)c3=O)cc2)cc1,2,13.52593154,-0.26087,-0.02294,-7.098637918,-0.624229516,9.32265989 00483702_DHBD, CCN(CC)c1ccc(/N=N/c2ccc(S(=O)(=O)Nc3c(Nc4c5ccccc5nc5ccccc45)c(=O)c3=O)cc2)cc1,2,22.63546099,-0.27815,-0.04209,-7.56885091,-1.145327826,6.811252534 00484303_DHBD, CCN(CC)c1ccc(/N=N/c2ccc(S(=O)(=O)Nc3c(Nc4ccccc4/N=C/c4ccc(Cl)cc4)c(=S)c3=S)cc2)cc1,3,15.36306897,-0.27508,-0.03091,-7.485311912,-0.841104374,8.277442312 00485007_DHBD, CCN(CC)c1ccc2cc(NC(=O)Nc3cc(OC)c(OC)c(OC)c3)c(=O)oc2c1,0,1.577825244,-0.2571,0.00213,-6.99605094,0.057960282,12.61043965 00486113_DHBD, CCN(CC)c1ccc2cc(NS(=O)(=O)N[C@H](C)NC(=O)[C@@H]3CCCN3C(=O)OC(C)(C)C)c(=O)oc2c1,6,30.84311642,-0.28178,-0.02196,-7.667628292,-0.597562344,9.451180998 00486509_DHBD, CCN(CC)c1ccc2cc(Nc3c(NC(=O)CS)c3=O)c(=O)oc2c1,4,12.72108352,-0.2661,-0.00829,-7.24095354,-0.225582506,11.2439193 00486772_DHBD, CCN(CC)c1ccc2cc(Nc3c(NC(=O)c4ccco4)c(=S)c3=S)c(=O)oc2c1,3,29.55611762,-0.2602,-0.03336,-7.08040628,-0.907772304,7.956139543 00486915_DHBD, CCN(CC)c1ccc2cc(Nc3c(NC4CCN(c5ncc(C(F)(F)F)cc5Cl)CC4)c(=O)c3=O)c(=O)oc2c1,2,13.63454,-0.25768,-0.01306,-7.011833552,-0.355380884,10.61836248 00486926_DHBD, CCN(CC)c1ccc2cc(Nc3c(NC=C(c4ccc(F)cc4)c4ccc(F)cc4)c(=O)c(=O)c3=O)c(=O)oc2c1,5,43.48165448,-0.26382,-0.03658,-7.178911548,-0.995393012,7.533855904 00486969_DHBD, CCN(CC)c1ccc2cc(Nc3c(NCC4CCCCC4)c3=O)c(=O)oc2c1,4,17.94301004,-0.26128,-0.01201,-7.109794592,-0.326808914,10.75606367 00487095_DHBD, CCN(CC)c1ccc2cc(Nc3c(NCCO)c(=O)c3=O)c(=O)oc2c1,2,12.08944892,-0.25894,-0.01411,-7.046119916,-0.383952854,10.4806613 00487468_DHBD, CCN(CC)c1ccc2cc(Nc3c(N[C@@H](Cc4ccccc4)c4ccccc4)c(=S)c3=S)c(=O)oc2c1,3,17.01981568,-0.25691,-0.02334,-6.990880774,-0.635114076,9.270202295 00487716_DHBD, CCN(CC)c1ccc2cc(Nc3c(N[C@H](CCSC)P(=O)(Oc4ccccc4)Oc4ccccc4)c(=S)c3=S)c(=O)oc2c1,3,32.5610681,-0.26452,-0.02172,-7.197959528,-0.591031608,9.482655555 00487974_DHBD, CCN(CC)c1ccc2cc(Nc3c(Nc4cc(C(C)(C)C)nn4C)c(=O)c(=O)c3=O)c(=O)oc2c1,5,46.11728974,-0.2649,-0.03663,-7.20829986,-0.996753582,7.527298705 00488047_DHBD, CCN(CC)c1ccc2cc(Nc3c(Nc4cc(Cl)ccc4Cl)c(=O)c3=O)c(=O)oc2c1,2,28.2452374,-0.26068,-0.01532,-7.093467752,-0.416878648,10.32197707 00488669_DHBD, CCN(CC)c1ccc2cc(Nc3c(Nc4nc(C)nc(N)n4)c3=O)c(=O)oc2c1,4,0.000246665,-0.25531,-0.00237,-6.947342534,-0.064491018,12.02029171 00489141_DHBD, CCN(CC)c1ccc2ccccc2c1-c1c(NC(=O)N[C@H](CN=P(c2ccc(OC)cc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)C(C)(C)C)ccc2ccccc12,0,21.12951397,-0.26386,0.01895,-7.180000004,0.51565603,14.81628152 00489260_DHBD, CCN(CC)c1ccc2ccccc2c1-c1c(NC(=O)Nc2ccc(C/C=N\OC(C)(C)C)cc2)ccc2ccccc12,0,28.3768481,-0.26556,0.00874,-7.226259384,0.237827636,13.47730141 00489601_DHBD, CCN(CC)c1ccc2ccccc2c1-c1c(NC(=S)NCCc2ccccn2)ccc2ccccc12,1,39.68362386,-0.26607,0.00791,-7.240137198,0.215242174,13.3684519 00489991_DHBD, CCN(CC)c1ccc2ccccc2c1-c1c(NC(=S)Nc2ncc[nH]2)ccc2ccccc12,1,2.337153348,-0.27185,0.00193,-7.39741909,0.052518002,12.58421085 00490209_DHBD, CCN(CC)c1ccc2ccccc2c1-c1c(NS(=O)(=O)NC[C@@H](C)O)ccc2ccccc12,6,53.40180366,-0.2731,0.00748,-7.43143334,0.203541272,13.31205998 00490247_DHBD, CCN(CC)c1ccc2ccccc2c1-c1c(NS(=O)(=O)NS(=O)(=O)c2cc(C(C)C)ccc2Cl)ccc2ccccc12,6,19.73753678,-0.28804,0.00509,-7.837971656,0.138506026,12.99862585 00490288_DHBD, CCN(CC)c1ccc2ccccc2c1-c1c(NS(=O)(=O)N[C@@H]2CCCC[C@@H]2N)ccc2ccccc12,6,10.7567883,-0.27874,0.00254,-7.584905636,0.069116956,12.66420869 00490339_DHBD, CCN(CC)c1ccc2ccccc2c1-c1c(NS(=O)(=O)N[C@H](CCSC)C(=O)O)ccc2ccccc12,6,25.78420411,-0.28632,-0.00463,-7.791168048,-0.125988782,11.7239063 00490404_DHBD, CCN(CC)c1ccc2ccccc2c1-c1c(NS(=O)(=O)Nc2cc(C(C)(C)C)nn2-c2ccccn2)ccc2ccccc12,6,11.59147535,-0.26745,0.00838,-7.27768893,0.228031532,13.43008957 00490592_DHBD, CCN(CC)c1ccc2ccccc2c1-c1c(NS(=O)(=O)Nc2ncc[nH]2)ccc2ccccc12,6,22.63312553,-0.27535,0.00295,-7.49265899,0.08027363,12.71797772 00490687_DHBD, CCN(CC)c1ccc2ccccc2c1-c1c(Nc2c(NC(=O)CC(C)C)c(=S)c2=S)ccc2ccccc12,3,34.48046313,-0.27262,-0.02189,-7.418371868,-0.595657546,9.460361077 00490987_DHBD, CCN(CC)c1ccc2ccccc2c1-c1c(Nc2c(NC(=O)c3ccco3)c(=S)c2=S)ccc2ccccc12,3,20.1116114,-0.26274,-0.02986,-7.149523236,-0.812532404,8.415143498 00491989_DHBD, CCN(CC)c1ccc2ccccc2c1-c1c(Nc2c(N[C@H]3CCC[C@@]3(Cc3ccc(C(C)(C)C)cc3)C(=O)OC)c(=O)c(=O)c2=O)ccc2ccccc12,5,58.04529027,-0.27064,-0.03695,-7.364493296,-1.00546123,7.485332629 00492105_DHBD, CCN(CC)c1ccc2ccccc2c1-c1c(Nc2c(Nc3c(F)c(F)cc(F)c3F)c(=O)c(=O)c2=O)ccc2ccccc12,5,71.13751196,-0.26793,-0.03863,-7.290750402,-1.051176382,7.26501073 00492134_DHBD, CCN(CC)c1ccc2ccccc2c1-c1c(Nc2c(Nc3c4ccccc4nc4ccccc34)c(=O)c2=O)ccc2ccccc12,2,37.91360698,-0.26987,-0.03458,-7.343540518,-0.940970212,7.796143878 00492294_DHBD, CCN(CC)c1ccc2ccccc2c1-c1c(Nc2c(Nc3cc([N+](=O)[O-])ccc3Cl)c(=O)c2=O)ccc2ccccc12,2,44.77911842,-0.27296,-0.04335,-7.427623744,-1.17961419,6.64601111 00492593_DHBD, CCN(CC)c1ccc2ccccc2c1-c1c(Nc2c(Nc3ccc4ccccc4c3-c3c(P(c4ccccc4)c4ccccc4)ccc4ccccc34)c(=O)c(=O)c2=O)ccc2ccccc12,5,66.24579003,-0.26674,-0.03396,-7.258368836,-0.924099144,7.877453151 00493268_DHBD, CCN(CCNC(=O)N[C@@H](C)C(=O)OC)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1,0,4.367247705,-0.2741,-0.0502,-7.45864474,-1.36601228,5.747674798 00493364_DHBD, CCN(CCNC(=O)N[C@H]1CC[C@@H](Oc2ccc(C(=O)O)cc2)CC1)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1,0,36.28121592,-0.26955,-0.03489,-7.33483287,-0.949405746,7.755489242 00493479_DHBD, CCN(CCNC(=O)Nc1ccc(N(C)C)cc1)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1,0,26.11239878,-0.25994,-0.04844,-7.073331316,-1.318120216,5.978488215 00493504_DHBD, CCN(CCNC(=O)Nc1ccc2c(C)cc(C)nc2n1)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1,0,19.69737937,-0.27876,-0.0402,-7.585449864,-1.09389828,7.05911467 00493547_DHBD, CCN(CCNC(=O)Nc1ccccc1/N=C/c1ccc(Cl)cc1)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1,0,32.62613778,-0.26531,-0.04345,-7.219456534,-1.18233533,6.632896712 00493622_DHBD, CCN(CCNC(=S)N/C(N)=N/S(=O)(=O)c1ccc(C)cc1)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1,1,10.33052968,-0.28289,-0.03738,-7.697832946,-1.017162132,7.428940714 00493930_DHBD, CCN(CCNC(=S)N[C@H](C(=O)NCc1ccccc1)C(C)(C)C)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1,1,10.06693745,-0.28103,-0.05234,-7.647219742,-1.424244676,5.467026665 00494325_DHBD, CCN(CCNS(=O)(=O)NC(C)(C)C(=O)O)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1,6,11.73902477,-0.28497,-0.05402,-7.754432658,-1.469959828,5.246704766 00494478_DHBD, CCN(CCNS(=O)(=O)N[C@@H](C)c1ccccc1)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1,6,8.971818713,-0.27462,-0.03494,-7.472794668,-0.950766316,7.748932043 00494681_DHBD, CCN(CCNS(=O)(=O)Nc1ccc(F)cc1)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1,6,12.48089382,-0.27747,-0.04949,-7.550347158,-1.346692186,5.840787028 00494722_DHBD, CCN(CCNS(=O)(=O)Nc1cccc(/N=N/c2cc(C(=O)N3CCCC3)cc(C(=O)N3CCCC3)c2)c1)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1,6,14.60903915,-0.2712,-0.0457,-7.37973168,-1.24356098,6.33782274 00494773_DHBD, CCN(CCNS(=O)(=O)Nc1cccs1)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1,6,24.28794417,-0.27709,-0.0403,-7.540006826,-1.09661942,7.046000271 00495191_DHBD, CCN(CCNc1c(NC(=O)c2cccnc2Cl)c(=O)c(=O)c1=O)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1,5,59.96538904,-0.28144,-0.06828,-7.658376416,-1.857994392,3.376591508 00495590_DHBD, CCN(CCNc1c(NCCc2ccccn2)c1=O)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1,4,25.02655757,-0.27075,-0.04622,-7.36748655,-1.257710908,6.269627867 00495915_DHBD, CCN(CCNc1c(N[C@@H](c2ccccc2)[C@@H](N)c2ccccc2)c(=O)c(=O)c1=O)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1,5,16.64337199,-0.28531,-0.04628,-7.763684534,-1.259343592,6.261759228 00496042_DHBD, CCN(CCNc1c(N[C@H](C(=O)N(C)C)C(C)(C)C)c1=O)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1,4,13.42723443,-0.2694,-0.04079,-7.33075116,-1.109953006,6.981739718 00496187_DHBD, CCN(CCNc1c(N[C@H](c2ccccc2)S(=O)(=O)c2ccc(C)cc2)c(=O)c(=O)c1=O)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1,5,65.39029452,-0.27891,-0.05031,-7.589531574,-1.369005534,5.733248959 00496235_DHBD, CCN(CCNc1c(N[C@H]2[C@@H](COC(=O)n3ccnc3)C[C@H]3C[C@@H]2C3(C)C)c(=O)c(=O)c1=O)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1,5,22.02745119,-0.28156,-0.04816,-7.661641784,-1.310501024,6.015208532 00496720_DHBD, CCN(CCNc1c(Nc2ccc(OC)cc2)c(=O)c1=O)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1,2,11.50310734,-0.27019,-0.03531,-7.352248166,-0.960834534,7.700408768 00496737_DHBD, CCN(CCNc1c(Nc2ccc(Oc3ccnc(C(=O)NC)c3)cc2)c(=S)c1=S)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1,3,15.3974865,-0.28136,-0.05271,-7.656199504,-1.434312894,5.418503389 00497073_DHBD, CCN(CCNc1c(Nc2nc(C)cc(-c3ccccc3)n2)c(=S)c1=S)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1,3,26.38576373,-0.27086,-0.04505,-7.370479804,-1.22587357,6.423066332 00497349_DHBD, CCNC(=O)NC(C)=O,0,45.02449132,-0.33921,0.05884,-9.230378994,1.601118776,20.04761517 00497819_DHBD, CCNC(=O)Nc1ccccc1C(=O)Cc1cccc(Br)c1,0,14.36534064,-0.29828,-0.01355,-8.116616392,-0.36871447,10.55410193 00498294_DHBD, CCNC(=O)c1cc(NC(=O)Nc2c(F)c(F)c(F)c(F)c2F)ccc1OC,0,40.44429761,-0.29529,0.01619,-8.035254306,0.440552566,14.45432411 00498464_DHBD, CCNC(=O)c1cc(NC(=O)Nc2ccccc2C#CC#C[Si](C)(C)C)ccc1OC,0,22.11059962,-0.28315,-0.00721,-7.70490791,-0.196194194,11.38555481 00498487_DHBD, CCNC(=O)c1cc(NC(=O)Nc2nc(-c3ccccc3)nc3ccccc23)ccc1OC,0,36.01330663,-0.29088,-0.00749,-7.915252032,-0.203813386,11.34883449 00499240_DHBD, CCNC(=O)c1cc(NS(=O)(=O)NC(=O)[C@H](c2ccc(Cl)cc2)C(C)C)ccc1OC,6,96.95038393,-0.31556,-0.00016,-8.586829384,-0.004353824,12.31011992 00499424_DHBD, CCNC(=O)c1cc(NS(=O)(=O)NCc2ccc(OC)cc2)ccc1OC,6,30.11325587,-0.29407,0.01889,-8.002056398,0.514023346,14.80841288 00499957_DHBD, CCNC(=O)c1cc(Nc2c(NC(=O)C[C@@H]3C[C@H](CC)C3(C)C)c2=O)ccc1OC,4,0.196287538,-0.28423,0.01154,-7.734296222,0.314019556,13.84450457 00500132_DHBD, CCNC(=O)c1cc(Nc2c(NC(=O)c3ccc(C(F)(F)F)cc3)c(=S)c2=S)ccc1OC,3,46.17475829,-0.28713,-0.04612,-7.813209282,-1.254989768,6.282742266 00500571_DHBD, CCNC(=O)c1cc(Nc2c(NCCN(Cc3ccccn3)Cc3ccccn3)c(=O)c2=O)ccc1OC,2,46.3848588,-0.27056,0.0108,-7.362316384,0.29388312,13.74745802 00501200_DHBD, CCNC(=O)c1cc(Nc2c(N[C@H](C(=O)O)C(C)C)c(=S)c2=S)ccc1OC,3,17.10204811,-0.27147,-0.00797,-7.387078758,-0.216874858,11.28588538 00501262_DHBD, CCNC(=O)c1cc(Nc2c(N[C@H](CC(C)C)NC(=O)[C@@H]3CCCN3C(=O)C(C)(C)C)c(=O)c(=O)c2=O)ccc1OC,5,43.69523262,-0.27061,-0.02883,-7.363676954,-0.784504662,8.550221805 00501405_DHBD, CCNC(=O)c1cc(Nc2c(N[C@H]3[C@H]4C=C[C@H](C4)[C@H]3C(=O)OCC)c2=O)ccc1OC,4,19.26536689,-0.27017,0.01284,-7.351703938,0.349394376,14.01499175 00501423_DHBD, CCNC(=O)c1cc(Nc2c(N[C@]34CC[C@H](CC3=O)C4(C)C)c(=O)c2=O)ccc1OC,2,18.35630335,-0.27227,0.00857,-7.408847878,0.233201698,13.45500693 00501723_DHBD, CCNC(=O)c1cc(Nc2c(Nc3ccc(/C=C4\CO[C@H](OCC)C4)cc3)c(=O)c2=O)ccc1OC,2,32.8803422,-0.26504,0.00452,-7.212109456,0.122995528,12.92387378 00501754_DHBD, CCNC(=O)c1cc(Nc2c(Nc3ccc(C#N)cc3)c(=O)c(=O)c2=O)ccc1OC,5,57.88055753,-0.29027,-0.05428,-7.898653078,-1.477034792,5.212607329 00502212_DHBD, CCNC(=O)c1cc(Nc2c(Nc3ccccc3NS(=O)(=O)c3ccccc3)c(=S)c2=S)ccc1OC,3,43.03642678,-0.27446,-0.02195,-7.468440844,-0.59729023,9.452492438 00502696_DHBD, CCNC(=S)NS(=O)(=O)Cc1ccccc1C(=O)OC,1,13.98907904,-0.30396,0.01115,-8.271177144,0.30340711,13.79335842 00502897_DHBD, CCNC(=S)Nc1cc(Cl)cc2c1O[C@](CO)(CN1CCCC1)CC2(C)C,1,39.07471274,-0.28272,0.03038,-7.693207008,0.826682332,16.31525729 00503235_DHBD, CCNS(=O)(=O)NC1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1,6,33.63911269,-0.30284,0.01402,-8.240700376,0.381503828,14.16974166 00503958_DHBD, CCNc1c(NC(=O)[C@@H]2[C@H](c3ccccc3)N[C@H](C(=O)OC)[C@H]2c2ccc(Br)cc2)c(=S)c1=S,3,41.57750756,-0.28093,-0.02748,-7.644498602,-0.747769272,8.727266188 00504008_DHBD, CCNc1c(NC(=O)c2c(F)cccc2F)c(=O)c(=O)c1=O,5,53.66985095,-0.31219,-0.04835,-8.495126966,-1.31567119,5.990291174 00504087_DHBD, CCNc1c(NC(=O)c2ccc3ccccc3c2)c1=O,4,21.9119939,-0.28981,-0.01441,-7.886135834,-0.392116274,10.4413181 00504193_DHBD, CCNc1c(NC(C)(C)/C(=N/NC(=O)c2ccccc2O)N(C)c2ccccc2)c(=O)c1=O,2,25.5787826,-0.26873,0.00603,-7.312519522,0.164084742,13.1219012 00504528_DHBD, CCNc1c(NCCSCc2c[nH]cn2)c(=O)c(=O)c1=O,5,34.39907489,-0.28804,-0.03305,-7.837971656,-0.89933677,7.996794179 00504876_DHBD, CCNc1c(N[C@@H](CCc2ccccc2)P(=O)(Oc2ccccc2)Oc2ccccc2)c(=O)c(=O)c1=O,5,36.81850049,-0.28854,-0.02821,-7.851577356,-0.767633594,8.631531077 00504910_DHBD, CCNc1c(N[C@@H](Cc2ccccc2)CN(CC)CC)c(=S)c1=S,3,12.01757903,-0.26683,-0.00331,-7.260817862,-0.090069734,11.89701636 00505059_DHBD, CCNc1c(N[C@@H]2c3ccccc3C[C@@H]2O)c1=O,4,1.893283858,-0.27613,0.03483,-7.513883882,0.947773062,16.89884803 00505132_DHBD, CCNc1c(N[C@H](C)C(c2ccccc2)(c2ccccc2)c2ccccc2)c(=O)c(=O)c1=O,5,33.13193826,-0.28289,-0.02234,-7.697832946,-0.607902676,9.401346283 00505166_DHBD, CCNc1c(N[C@H](CC(=O)OC)C(=O)OC)c(=S)c1=S,3,27.96689811,-0.27252,-0.00707,-7.415650728,-0.192384598,11.40391497 00505366_DHBD, CCNc1c(Nc2c(C)cc(C)cc2C)c(=S)c1=S,3,11.60049992,-0.26462,-0.00491,-7.200680668,-0.133607974,11.68718598 00505518_DHBD, CCNc1c(Nc2cc(C)ccn2)c(=S)c1=S,3,17.78460343,-0.27073,-0.0199,-7.366942322,-0.54150686,9.721337611 00505649_DHBD, CCNc1c(Nc2ccc(Br)c(C)c2)c(=O)c1=O,2,24.40739935,-0.28772,0.0078,-7.829264008,0.21224892,13.35402606 00505734_DHBD, CCNc1c(Nc2ccc(Cl)c(C(F)(F)F)c2)c(=S)c1=S,3,24.64655935,-0.28522,-0.03126,-7.761235508,-0.850628364,8.231541916 00505818_DHBD, CCNc1c(Nc2ccc(OC)cc2)c(=S)c1=S,3,18.65377787,-0.26843,-0.0118,-7.304356102,-0.32109452,10.78360391 00505829_DHBD, CCNc1c(Nc2ccc(OCCC(C)C)cc2)c(=O)c1=O,2,22.67928363,-0.27538,0.02264,-7.493475332,0.616066096,15.30020283 00505918_DHBD, CCNc1c(Nc2ccc3cccnc3n2)c(=S)c1=S,3,0.523929067,-0.2728,-0.03876,-7.42326992,-1.054713864,7.247962012 00505988_DHBD, CCNc1c(Nc2cccc3c(OCC(C)C)cc(C(=O)Nc4ccccc4-c4c(F)c(F)c(F)c(F)c4F)nc23)c(=O)c(=O)c1=O,5,54.2598677,-0.28369,-0.03798,-7.719602066,-1.033488972,7.350254322 00506232_DHBD, CCNc1c(Nc2nc3c(Cl)cccc3s2)c(=O)c(=O)c1=O,5,67.40612441,-0.30226,-0.05342,-8.224917764,-1.453632988,5.325391159 00506284_DHBD, CCNc1c(Nc2ncccn2)c(=O)c(=O)c1=O,5,66.08704101,-0.29801,-0.04251,-8.109269314,-1.156756614,6.75617206 00506800_DHBD, CCOC(=O)C#Cc1ccccc1NC(=O)Nc1cc(Cl)cc(Cl)c1Cl,0,0.021776913,-0.30344,-0.02108,-8.257027216,-0.573616312,9.566587706 00506803_DHBD, CCOC(=O)C#Cc1ccccc1NC(=O)Nc1cc(Cl)ccc1O,0,0.821430005,-0.28818,-0.0164,-7.841781252,-0.44626696,10.18034157 00506805_DHBD, CCOC(=O)C#Cc1ccccc1NC(=O)Nc1cc(F)cc(F)c1Cl,0,0.239391691,-0.30364,-0.02122,-8.262469496,-0.577425908,9.548227548 00506968_DHBD, CCOC(=O)C#Cc1ccccc1NC(=O)Nc1nc(OC)nc(C(C)C)n1,0,54.15655503,-0.31361,-0.01006,-8.533767154,-0.273746684,11.01179445 00507689_DHBD, CCOC(=O)C#Cc1ccccc1NS(=O)(=O)NC(=O)OCC,6,11.89360357,-0.32729,-0.02653,-8.906019106,-0.721918442,8.851852976 00507752_DHBD, CCOC(=O)C#Cc1ccccc1NS(=O)(=O)NC(=O)c1cccs1,6,10.97694057,-0.32184,-0.02438,-8.757716976,-0.663413932,9.133812549 00507780_DHBD, CCOC(=O)C#Cc1ccccc1NS(=O)(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1,6,30.50976687,-0.30619,-0.01409,-8.331858566,-0.383408626,10.48328418 00507909_DHBD, CCOC(=O)C#Cc1ccccc1NS(=O)(=O)NS(=O)(=O)c1ccccc1C(=O)OCC,6,1.757758634,-0.31331,-0.01485,-8.525603734,-0.40408929,10.38361475 00508165_DHBD, CCOC(=O)C#Cc1ccccc1NS(=O)(=O)Nc1ccc(OC)cc1,6,15.94717401,-0.2911,-0.02099,-7.92123854,-0.571167286,9.578390665 00508516_DHBD, CCOC(=O)C#Cc1ccccc1Nc1c(NC(=O)[C@H](c2ccc(Cl)cc2)C(C)C)c(=O)c1=O,2,64.45516374,-0.3015,-0.02295,-8.2042371,-0.62450163,9.32134845 00508689_DHBD, CCOC(=O)C#Cc1ccccc1Nc1c(NC(=O)c2ccccc2F)c(=S)c1=S,3,45.53333653,-0.28482,-0.03827,-7.750350948,-1.041380278,7.312222566 00508691_DHBD, CCOC(=O)C#Cc1ccccc1Nc1c(NC(=O)c2ccccn2)c(=O)c(=O)c1=O,5,61.96164673,-0.29654,-0.04612,-8.069268556,-1.254989768,6.282742266 00509049_DHBD, CCOC(=O)C#Cc1ccccc1Nc1c(NCCNCc2ccccn2)c(=S)c1=S,3,35.01596854,-0.27145,-0.03364,-7.38653453,-0.915391496,7.919419227 00509072_DHBD, CCOC(=O)C#Cc1ccccc1Nc1c(NCCSCc2c[nH]cn2)c(=O)c1=O,2,53.13898683,-0.29494,-0.02941,-8.025730316,-0.800287274,8.474158293 00509218_DHBD, CCOC(=O)C#Cc1ccccc1Nc1c(NCc2cc(C)cc(C(=O)c3ccccc3)c2)c1=O,4,47.96101558,-0.28222,-0.0102,-7.679601308,-0.27755628,10.99343429 00509258_DHBD, CCOC(=O)C#Cc1ccccc1Nc1c(NCc2ccc3oc(=O)ccc3c2)c1=O,4,16.8342476,-0.28381,-0.01886,-7.722867434,-0.513207004,9.857727358 00509712_DHBD, CCOC(=O)C#Cc1ccccc1Nc1c(N[C@H](CC(C)C)NC(=O)OC(C)(C)C)c(=O)c1=O,2,27.24975521,-0.28542,-0.01672,-7.766677788,-0.454974608,10.13837549 00509840_DHBD, CCOC(=O)C#Cc1ccccc1Nc1c(N[C@H]2C[C@H](N3CCCCCC3)c3ccccc3N(C)C2=O)c(=O)c1=O,2,36.42087431,-0.28203,-0.01073,-7.674431142,-0.291978322,10.92392797 00510189_DHBD, CCOC(=O)C#Cc1ccccc1Nc1c(Nc2ccc(Br)c(C(F)(F)F)c2)c(=S)c1=S,3,60.31688458,-0.28031,-0.02756,-7.627627534,-0.749946184,8.716774669 00510292_DHBD, CCOC(=O)C#Cc1ccccc1Nc1c(Nc2ccc(Cl)cn2)c(=O)c1=O,2,67.11989347,-0.2858,-0.0205,-7.77701812,-0.5578337,9.642651219 00511415_DHBD, CCOC(=O)C1=C(N)S[C@@H](C(=O)NC(=O)Nc2ccc([N+](=O)[O-])c[n+]2[O-])[C@@H]1c1ccc(Br)cc1,0,14.4491401,-0.31559,-0.0486,-8.587645726,-1.32247404,5.957505177 00511724_DHBD, CCOC(=O)C1=C(N)S[C@@H](C(=O)NC(=S)NCCOC)[C@@H]1c1ccc(Br)cc1,1,35.74787486,-0.28965,-0.00145,-7.88178201,-0.03945653,12.14094418 00511737_DHBD, CCOC(=O)C1=C(N)S[C@@H](C(=O)NC(=S)NCCc2ccc(OC)c(OC)c2)[C@@H]1c1ccc(Br)cc1,1,24.75134008,-0.29068,0.00633,-7.909809752,0.172248162,13.1612444 00512175_DHBD, CCOC(=O)C1=C(N)S[C@@H](C(=O)NC(=S)Nc2nonc2/C=C/c2ccccc2)[C@@H]1c1ccc(Br)cc1,1,40.44913201,-0.29953,-0.01988,-8.150630642,-0.540962632,9.723960491 00512981_DHBD, CCOC(=O)C1=C(N)S[C@@H](C(=O)Nc2c(NC(=O)OCC(Cl)(Cl)Cl)c(=O)c2=O)[C@@H]1c1ccc(Br)cc1,2,100.6838743,-0.31065,-0.01463,-8.45322141,-0.398102782,10.41246642 00513338_DHBD, CCOC(=O)C1=C(N)S[C@@H](C(=O)Nc2c(NC(c3ccccc3)(c3ccccc3)c3ccccc3)c(=S)c2=S)[C@@H]1c1ccc(Br)cc1,3,45.37374273,-0.29067,-0.03261,-7.909537638,-0.887363754,8.054497533 00513425_DHBD, CCOC(=O)C1=C(N)S[C@@H](C(=O)Nc2c(NCC(OCC)OCC)c(=O)c2=O)[C@@H]1c1ccc(Br)cc1,2,38.65570181,-0.30253,-0.00574,-8.232264842,-0.156193436,11.57833647 00513456_DHBD, CCOC(=O)C1=C(N)S[C@@H](C(=O)Nc2c(NCCC(N)=O)c(=O)c(=O)c2=O)[C@@H]1c1ccc(Br)cc1,5,42.4288534,-0.31327,-0.05456,-8.524515278,-1.484653984,5.175887013 00513727_DHBD, CCOC(=O)C1=C(N)S[C@@H](C(=O)Nc2c(NCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2=O)[C@@H]1c1ccc(Br)cc1,4,13.7015447,-0.30877,-0.00917,-8.402063978,-0.249528538,11.12851259 00514106_DHBD, CCOC(=O)C1=C(N)S[C@@H](C(=O)Nc2c(N[C@@H]3[C@@H](CC4CCCCC4)[C@H]4CC[C@]3(C)C4(C)C)c(=S)c2=S)[C@@H]1c1ccc(Br)cc1,3,30.12391676,-0.28802,-0.03396,-7.837427428,-0.924099144,7.877453151 00514180_DHBD, CCOC(=O)C1=C(N)S[C@@H](C(=O)Nc2c(N[C@H](C)C(C)(C)C)c(=O)c(=O)c2=O)[C@@H]1c1ccc(Br)cc1,5,74.9016075,-0.31048,-0.05152,-8.448595472,-1.401931328,5.574564734 00514456_DHBD, CCOC(=O)C1=C(N)S[C@@H](C(=O)Nc2c(Nc3c(F)c(F)nc(F)c3F)c(=O)c(=O)c2=O)[C@@H]1c1ccc(Br)cc1,5,61.39004655,-0.32529,-0.06017,-8.851596306,-1.637309938,4.440169245 00514755_DHBD, CCOC(=O)C1=C(N)S[C@@H](C(=O)Nc2c(Nc3ccc(C(N)=O)cc3)c2=O)[C@@H]1c1ccc(Br)cc1,4,41.04095491,-0.29821,0.00857,-8.114711594,0.233201698,13.45500693 00514770_DHBD, CCOC(=O)C1=C(N)S[C@@H](C(=O)Nc2c(Nc3ccc(C)cc3O)c(=S)c2=S)[C@@H]1c1ccc(Br)cc1,3,39.92145701,-0.27317,-0.02263,-7.433338138,-0.615793982,9.363314526 00515614_DHBD, CCOC(=O)C1=C(NC(=O)NC[C@@]2(O)[C@H]([C@@H]3COC(C)(C)O3)O[C@H]3OC(C)(C)O[C@H]32)NC(=O)C[C@@H]1c1ccccc1OC(C)=O,0,3.525720716,-0.2973,0.01611,-8.08994922,0.438375654,14.44383259 00515636_DHBD, CCOC(=O)C1=C(NC(=O)NCc2ccco2)NC(=O)C[C@@H]1c1ccccc1OC(C)=O,0,1.410371451,-0.30021,0.01043,-8.169134394,0.283814902,13.69893475 00516246_DHBD, CCOC(=O)C1=C(NC(=S)NCN2CCCCC2)NC(=O)C[C@@H]1c1ccccc1OC(C)=O,1,10.46577307,-0.29592,-0.00109,-8.052397488,-0.029660426,12.18815601 00516417_DHBD, CCOC(=O)C1=C(NC(=S)N[C@H]2CCCc3ccccc32)NC(=O)C[C@@H]1c1ccccc1OC(C)=O,1,34.22178908,-0.29802,-0.01035,-8.109541428,-0.28163799,10.97376269 00516485_DHBD, CCOC(=O)C1=C(NC(=S)Nc2cc(Cl)cc3c2O[C@](CO)(CN2CCCC2)CC3(C)C)NC(=O)C[C@@H]1c1ccccc1OC(C)=O,1,12.34116666,-0.29535,-0.01311,-8.03688699,-0.356741454,10.61180528 00516532_DHBD, CCOC(=O)C1=C(NC(=S)Nc2ccc(Cl)c([N+](=O)[O-])c2)NC(=O)C[C@@H]1c1ccccc1OC(C)=O,1,19.65981383,-0.30746,-0.02893,-8.366417044,-0.787225802,8.537107407 00516701_DHBD, CCOC(=O)C1=C(NS(=O)(=O)NC(=O)C2CCCCC2)NC(=O)C[C@@H]1c1ccccc1OC(C)=O,6,4.053608593,-0.30519,0.01105,-8.304647166,0.30068597,13.78024402 00516740_DHBD, CCOC(=O)C1=C(NS(=O)(=O)NC(=O)[C@H]2SC(N)=C(C#N)[C@@H]2c2ccc(Cl)cc2)NC(=O)C[C@@H]1c1ccccc1OC(C)=O,6,8.748619296,-0.31141,0.001,-8.473902074,0.0272114,12.46224695 00516864_DHBD, CCOC(=O)C1=C(NS(=O)(=O)NCCN)NC(=O)C[C@@H]1c1ccccc1OC(C)=O,6,10.40704586,-0.31432,0.00339,-8.553087248,0.092246646,12.77568107 00517114_DHBD, CCOC(=O)C1=C(NS(=O)(=O)Nc2cc(C)[nH]n2)NC(=O)C[C@@H]1c1ccccc1OC(C)=O,6,10.12258625,-0.30668,0.0057,-8.345192152,0.15510498,13.07862369 00517363_DHBD, CCOC(=O)C1=C(Nc2c(NC(=O)C(=O)C=O)c2=O)NC(=O)C[C@@H]1c1ccccc1OC(C)=O,4,1.900900409,-0.3063,-0.06275,-8.33485182,-1.70751535,4.101817757 00518007_DHBD, CCOC(=O)C1=C(Nc2c(NCCCNC(=O)C(C)(C)C)c2=O)NC(=O)C[C@@H]1c1ccccc1OC(C)=O,4,17.36725313,-0.27602,0.0189,-7.510890628,0.51429546,14.80972432 00518104_DHBD, CCOC(=O)C1=C(Nc2c(NCCc3c[nH]c4ccccc34)c(=O)c(=O)c2=O)NC(=O)C[C@@H]1c1ccccc1OC(C)=O,5,26.95272734,-0.29453,-0.05119,-8.014573642,-1.392951566,5.61784225 00518502_DHBD, CCOC(=O)C1=C(Nc2c(N[C@@H](c3ccccc3)P(=O)(Oc3ccccc3)Oc3ccccc3)c(=S)c2=S)NC(=O)C[C@@H]1c1ccccc1OC(C)=O,3,35.90695792,-0.28131,-0.02798,-7.654838934,-0.761374972,8.661694194 00518510_DHBD, CCOC(=O)C1=C(Nc2c(N[C@@H](c3ccccc3)[C@@H](NOS(C)(=O)=O)c3ccccc3)c(=S)c2=S)NC(=O)C[C@@H]1c1ccccc1OC(C)=O,3,28.1134211,-0.28294,-0.02454,-7.699193516,-0.667767756,9.112829511 00518854_DHBD, CCOC(=O)C1=C(Nc2c(N[C@H]3CN(Cc4ccccc4)C[C@@H]3c3ccccc3)c(=S)c2=S)NC(=O)C[C@@H]1c1ccccc1OC(C)=O,3,24.98923424,-0.27872,-0.02465,-7.584361408,-0.67076101,9.098403672 00519192_DHBD, CCOC(=O)C1=C(Nc2c(Nc3ccc(/C=[N+](\[O-])C(C)(C)C)cc3)c(=O)c(=O)c2=O)NC(=O)C[C@@H]1c1ccccc1OC(C)=O,5,26.49802041,-0.27599,-0.05626,-7.510074286,-1.530913364,4.952942235 00520089_DHBD, CCOC(=O)CCCOc1c(Cl)cc(NC(=O)NCCN2CCOCC2)cc1Cl,0,33.48866345,-0.29599,0.03476,-8.054302286,0.945868264,16.88966796 00520221_DHBD, CCOC(=O)CCCOc1c(Cl)cc(NC(=O)N[C@@H]2CCc3ccccc32)cc1Cl,0,27.48375217,-0.30059,0.03276,-8.179474726,0.891445464,16.62737998 00520895_DHBD, CCOC(=O)CCCOc1c(Cl)cc(NC(=S)N[C@H](C)C(C)(C)C)cc1Cl,1,42.57463668,-0.29168,0.0219,-7.937021152,0.59592966,15.20315628 00521339_DHBD, CCOC(=O)CCCOc1c(Cl)cc(NS(=O)(=O)NC2c3ccccc3C=Cc3ccccc32)cc1Cl,6,6.765174838,-0.29636,-0.00495,-8.064370504,-0.13469643,11.68194022 00522273_DHBD, CCOC(=O)CCCOc1c(Cl)cc(Nc2c(NC(=O)c3cn(C)nc3C)c(=O)c2=O)cc1Cl,2,36.32183375,-0.29599,-0.01166,-8.054302286,-0.317284924,10.80196407 00522402_DHBD, CCOC(=O)CCCOc1c(Cl)cc(Nc2c(NC3CCN(c4ncc(C(F)(F)F)cc4Cl)CC3)c(=S)c2=S)cc1Cl,3,30.063369,-0.2802,-0.02883,-7.62463428,-0.784504662,8.550221805 00522617_DHBD, CCOC(=O)CCCOc1c(Cl)cc(Nc2c(NCCSCc3[nH]cnc3Br)c(=O)c2=O)cc1Cl,2,48.64410263,-0.2853,0.00902,-7.76341242,0.245446828,13.51402172 00522807_DHBD, CCOC(=O)CCCOc1c(Cl)cc(Nc2c(NCc3ccc4oc(=O)ccc4c3)c2=O)cc1Cl,4,19.86412897,-0.2928,-0.0287,-7.96749792,-0.78096718,8.567270524 00523128_DHBD, CCOC(=O)CCCOc1c(Cl)cc(Nc2c(N[C@@H]3C[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)c(=O)c(=O)c2=O)cc1Cl,5,54.93453721,-0.29777,-0.04336,-8.102738578,-1.179886304,6.64469967 00523250_DHBD, CCOC(=O)CCCOc1c(Cl)cc(Nc2c(N[C@H](C)c3nc4ccc(F)cc4s3)c(=S)c2=S)cc1Cl,3,26.20033023,-0.27822,-0.02161,-7.570755708,-0.588038354,9.497081393 00523838_DHBD, CCOC(=O)CCCOc1c(Cl)cc(Nc2c(Nc3ccc(Cl)cc3)c(=S)c2=S)cc1Cl,3,34.79846041,-0.27932,-0.02953,-7.600688248,-0.803552642,8.458421014 00523965_DHBD, CCOC(=O)CCCOc1c(Cl)cc(Nc2c(Nc3ccc4c(C)cc(C)nc4n3)c(=O)c2=O)cc1Cl,2,40.97160024,-0.28521,-0.0176,-7.760963394,-0.47892064,10.02296878 00524263_DHBD, CCOC(=O)CCCOc1c(Cl)cc(Nc2c(Nc3nc(=O)n(Cc4ccccc4)c(=O)[nH]3)c2=O)cc1Cl,4,69.53460155,-0.31301,0.00354,-8.517440314,0.096328356,12.79535267 00524404_DHBD, CCOC(=O)CCCOc1c(Cl)cc(Nc2c(Nc3nnc(C(F)(F)F)s3)c(=O)c(=O)c2=O)cc1Cl,5,78.21132524,-0.31237,-0.06567,-8.500025018,-1.786972638,3.718877315 00524441_DHBD, CCOC(=O)CNC(=O)N/C(=N/c1ccc(C)cc1)c1ccccc1,0,28.98544868,-0.29889,0.01176,-8.133215346,0.320006064,13.87335625 00524596_DHBD, CCOC(=O)CNC(=O)NCCC(=O)O,0,35.78133609,-0.34281,0.06855,-9.328340034,1.86534147,21.32102328 00524972_DHBD, CCOC(=O)CNC(=O)Nc1ccc2cc3ccccc3cc2c1,0,33.94716652,-0.26073,-0.0101,-7.094828322,-0.27483514,11.00654869 00525266_DHBD, CCOC(=O)CNC(=S)NCCCn1ccnc1,1,5.979714201,-0.29429,0.05571,-8.008042906,1.515947094,19.63713449 00525351_DHBD, CCOC(=O)CNC(=S)NS(C)(=O)=O,1,12.93274935,-0.30936,0.03131,-8.418118704,0.851988934,16.4372212 00525380_DHBD, CCOC(=O)CNC(=S)N[C@@H](NC(C)=O)C(C)C,1,27.85663945,-0.29574,0.04766,-8.047499436,1.296895324,18.58142539 00525679_DHBD, CCOC(=O)CNC(=S)Nc1ccccn1,1,7.243211098,-0.29541,0.02626,-8.038519674,0.714571364,15.77494406 00525776_DHBD, CCOC(=O)CNS(=O)(=O)NC(=O)OCc1ccccc1,6,32.41831698,-0.34074,0.03585,-9.272012436,0.97552869,17.0326149 00525783_DHBD, CCOC(=O)CNS(=O)(=O)NC(=O)[C@@H]1SC(N)=C(C#N)[C@H]1c1cccc(OC)c1,6,24.64217749,-0.30418,0.02282,-8.277163652,0.620964148,15.32380875 00525981_DHBD, CCOC(=O)CNS(=O)(=O)NS(=O)(=O)C(F)(F)F,6,1.00628945,-0.38932,0.0452,-10.59394225,1.22995528,18.25881118 00525985_DHBD, CCOC(=O)CNS(=O)(=O)NS(=O)(=O)c1cc(C(C)C)ccc1Cl,6,79.08403981,-0.34401,-0.00649,-9.360993714,-0.176601986,11.47997848 00525992_DHBD, CCOC(=O)CNS(=O)(=O)NS(=O)(=O)c1ccccc1C(=O)OC,6,160.7099875,-0.36102,-0.01537,-9.823859628,-0.418239218,10.31541987 00526094_DHBD, CCOC(=O)CNS(=O)(=O)N[C@H](CN1CCCCC1)C(C)(C)C,6,14.39826329,-0.28212,0.05866,-7.676880168,1.596220724,20.02400925 00526100_DHBD, CCOC(=O)CNS(=O)(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O,6,37.9319764,-0.29311,0.0308,-7.975933454,0.83811112,16.37033777 00526487_DHBD, CCOC(=O)CNc1c(NC(=O)COc2ccc(Cl)cc2)c(=S)c1=S,3,31.54350627,-0.28963,-0.03471,-7.881237782,-0.944507694,7.77909516 00526500_DHBD, CCOC(=O)CNc1c(NC(=O)C[C@@H]2C[C@H](CC)C2(C)C)c1=O,4,25.57208993,-0.29848,0.04117,-8.122058672,1.120293338,17.73030091 00526777_DHBD, CCOC(=O)CNc1c(NC(=O)c2cccnc2Cl)c(=O)c(=O)c1=O,5,55.94891929,-0.31396,-0.05111,-8.543291144,-1.390774654,5.628333769 00526819_DHBD, CCOC(=O)CNc1c(NC(=O)c2snnc2C)c(=S)c1=S,3,25.87720035,-0.28784,-0.04949,-7.832529376,-1.346692186,5.840787028 00527063_DHBD, CCOC(=O)CNc1c(NCCCN2CCOCC2)c(=S)c1=S,3,19.33383403,-0.26849,-0.00389,-7.305988786,-0.105852346,11.82095285 00527072_DHBD, CCOC(=O)CNc1c(NCCCP(C)(C)=O)c1=O,4,53.36304455,-0.29098,0.05128,-7.917973172,1.395400592,19.05616662 00527111_DHBD, CCOC(=O)CNc1c(NCCN)c(=S)c1=S,3,19.02911765,-0.2631,0.00182,-7.15931934,0.049524748,12.56978501 00527178_DHBD, CCOC(=O)CNc1c(NCCc2ccc(Br)s2)c(=O)c1=O,2,0.555218705,-0.2907,0.02368,-7.91035398,0.644365952,15.43659258 00527378_DHBD, CCOC(=O)CNc1c(NS(=O)(=O)c2c(C(=O)OCC)cnn2C)c(=O)c1=O,2,7.252363366,-0.31403,-0.00529,-8.545195942,-0.143948306,11.63735127 00527391_DHBD, CCOC(=O)CNc1c(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2NC2CCCCC2)c(=S)c1=S,3,6.042205563,-0.29766,-0.0395,-8.099745324,-1.0748503,7.150915461 00527746_DHBD, CCOC(=O)CNc1c(N[C@H](C)C(=O)O)c(=O)c1=O,2,29.30062695,-0.29358,0.02676,-7.988722812,0.728177064,15.84051606 00527951_DHBD, CCOC(=O)CNc1c(N[C@](CC)(CC2CCCCC2)C(=O)OC)c(=S)c1=S,3,11.61330274,-0.27754,-0.01215,-7.552251956,-0.33061851,10.73770351 00528353_DHBD, CCOC(=O)CNc1c(Nc2ccc(Cl)c(C(F)(F)F)c2)c(=O)c(=O)c1=O,5,47.5338261,-0.29861,-0.0515,-8.125596154,-1.4013871,5.577187614 00528402_DHBD, CCOC(=O)CNc1c(Nc2ccc(N3CCOCC3)cc2)c(=O)c1=O,2,3.685760805,-0.26643,0.02696,-7.249933302,0.733619344,15.86674485 00528470_DHBD, CCOC(=O)CNc1c(Nc2ccc(S(N)(=O)=O)cc2)c(=O)c1=O,2,12.75483708,-0.2894,-0.00307,-7.87497916,-0.083538998,11.92849092 00528721_DHBD, CCOC(=O)CNc1c(Nc2ccccc2N)c(=O)c(=O)c1=O,5,34.68314605,-0.27528,-0.03238,-7.490754192,-0.881105132,8.08466065 00528784_DHBD, CCOC(=O)CNc1c(Nc2nc(-c3ccccc3)nc3ccccc23)c1=O,4,1.620541396,-0.29016,-0.0179,-7.895659824,-0.48708406,9.983625586 00529263_DHBD, CCOC(=O)C[C@]1(NC(=O)N[C@@H](c2ccccc2)P(=O)(Oc2ccccc2)Oc2ccccc2)C(=O)N(C)c2ccccc21,0,25.66775937,-0.28974,0.03912,-7.884231036,1.064509968,17.46145574 00529281_DHBD, CCOC(=O)C[C@]1(NC(=O)N[C@@H]2CCCC[C@H]2n2c(C)ccc2-c2ccccc2)C(=O)N(C)c2ccccc21,0,30.14087616,-0.26359,0.03781,-7.172652926,1.028863034,17.28965712 00529384_DHBD, CCOC(=O)C[C@]1(NC(=O)Nc2c(F)cccc2F)C(=O)N(C)c2ccccc21,0,16.74791255,-0.29666,0.0352,-8.072533924,0.95784128,16.94737131 00529806_DHBD, CCOC(=O)C[C@]1(NC(=S)NCCSCc2[nH]cnc2Br)C(=O)N(C)c2ccccc21,1,15.97559584,-0.29302,0.00731,-7.973484428,0.198915334,13.2897655 00529910_DHBD, CCOC(=O)C[C@]1(NC(=S)N[C@@H](c2ccccc2)[C@@H](N)c2ccccc2)C(=O)N(C)c2ccccc21,1,6.527781078,-0.27928,0.03561,-7.599599792,0.968997954,17.00114034 00529918_DHBD, CCOC(=O)C[C@]1(NC(=S)N[C@@H]2CCCC[C@H]2N(C)C)C(=O)N(C)c2ccccc21,1,21.21910037,-0.27915,0.04126,-7.59606231,1.122742364,17.74210387 00530231_DHBD, CCOC(=O)C[C@]1(NC(=S)Nc2nc3c(Cl)cccc3s2)C(=O)N(C)c2ccccc21,1,46.62294317,-0.29408,-0.00537,-8.002328512,-0.146125218,11.62685975 00530863_DHBD, CCOC(=O)C[C@]1(NS(=O)(=O)Nc2nc(C(C)(C)C)c(C(=O)OCC)s2)C(=O)N(C)c2ccccc21,6,65.33121753,-0.30495,-0.00315,-8.29811643,-0.08571591,11.9179994 00531515_DHBD, CCOC(=O)C[C@]1(Nc2c(NCC(OCC)OCC)c(=O)c(=O)c2=O)C(=O)N(C)c2ccccc21,5,23.23585525,-0.28139,-0.01799,-7.657015846,-0.489533086,9.971822627 00531696_DHBD, CCOC(=O)C[C@]1(Nc2c(NCCc3cc(OC)ccc3OC)c(=O)c2=O)C(=O)N(C)c2ccccc21,2,1.92868412,-0.2786,0.01652,-7.58109604,0.449532328,14.49760163 00531830_DHBD, CCOC(=O)C[C@]1(Nc2c(NCc3ccc(Br)cc3)c2=O)C(=O)N(C)c2ccccc21,4,28.96282356,-0.28928,0.01661,-7.871713792,0.451981354,14.50940459 00532258_DHBD, CCOC(=O)C[C@]1(Nc2c(N[C@H](C(=O)O)C(C)C)c2=O)C(=O)N(C)c2ccccc21,4,32.78129298,-0.28618,0.03542,-7.787358452,0.963827788,16.97622299 00532327_DHBD, CCOC(=O)C[C@]1(Nc2c(N[C@H](CC)P(=O)(Oc3ccccc3)Oc3ccccc3)c(=O)c(=O)c2=O)C(=O)N(C)c2ccccc21,5,52.22497236,-0.28861,-0.03105,-7.853482154,-0.84491397,8.259082154 00532357_DHBD, CCOC(=O)C[C@]1(Nc2c(N[C@H](CO)c3ccccc3)c(=S)c2=S)C(=O)N(C)c2ccccc21,3,1.584681753,-0.2702,-0.00565,-7.35252028,-0.15374441,11.59013943 00532396_DHBD, CCOC(=O)C[C@]1(Nc2c(N[C@H](c3ccccc3)[C@H](N)c3ccccc3)c(=O)c2=O)C(=O)N(C)c2ccccc21,2,19.04121526,-0.28845,0.01168,-7.84912833,0.317829152,13.86286473 00532766_DHBD, CCOC(=O)C[C@]1(Nc2c(Nc3ccc(-c4ccc(I)cc4)cc3)c2=O)C(=O)N(C)c2ccccc21,4,43.6340113,-0.27908,0.00168,-7.594157512,0.045715152,12.55142486 00532933_DHBD, CCOC(=O)C[C@]1(Nc2c(Nc3ccc(NC(=O)c4ccc(F)cc4)cc3)c(=S)c2=S)C(=O)N(C)c2ccccc21,3,30.93486135,-0.26417,-0.01428,-7.188435538,-0.388578792,10.45836682 00533158_DHBD, CCOC(=O)C[C@]1(Nc2c(Nc3cccc4cnccc34)c2=O)C(=O)N(C)c2ccccc21,4,20.67628915,-0.27783,-0.00191,-7.560143262,-0.051973774,12.08061794 00533216_DHBD, CCOC(=O)C[C@]1(Nc2c(Nc3ccccc3C#CC#C[Si](C)(C)C)c(=O)c2=O)C(=O)N(C)c2ccccc21,2,49.94131883,-0.28141,-0.01543,-7.657560074,-0.419871902,10.30755123 00533393_DHBD, CCOC(=O)C[C@]1(Nc2c(Nc3ncc(C)s3)c(=S)c2=S)C(=O)N(C)c2ccccc21,3,50.14964366,-0.28286,-0.02719,-7.697016604,-0.739877966,8.765297944 00533545_DHBD, CCOC(=O)NC(=O)NC(=O)[C@H](C)Oc1ccc(Cl)cc1Cl,0,49.57680007,-0.33182,0.0159,-9.029286748,0.43266126,14.41629236 00533646_DHBD, CCOC(=O)NC(=O)NCCC(=O)O,0,31.44194921,-0.34694,0.05028,-9.440723116,1.368189192,18.92502264 00533840_DHBD, CCOC(=O)NC(=O)N[C@H](C1(c2ccccc2)CC1)P(=O)(OC(C)C)OC(C)C,0,46.2292177,-0.31641,0.04449,-8.609959074,1.210635186,18.16569895 00534215_DHBD, CCOC(=O)NC(=S)NC(=O)c1ccc(Cl)nc1,1,45.39551187,-0.31939,-0.02972,-8.691049046,-0.808722808,8.433503657 00534288_DHBD, CCOC(=O)NC(=S)NCC(OCC)OCC,1,40.79471382,-0.28777,0.03575,-7.830624578,0.97280755,17.0195005 00534326_DHBD, CCOC(=O)NC(=S)NCCO[Si](C(C)C)(C(C)C)C(C)C,1,38.97176433,-0.29114,0.02996,-7.922326996,0.815253544,16.26017682 00534589_DHBD, CCOC(=O)NC(=S)Nc1cc(OC)c(OC)c(OC)c1,1,49.41753143,-0.28164,0.00835,-7.663818696,0.22721519,13.42615525 00534673_DHBD, CCOC(=O)NC(=S)Nc1ccc2cccnc2n1,1,44.48995396,-0.30334,-0.0206,-8.254306076,-0.56055484,9.62953682 00534906_DHBD, CCOC(=O)NS(=O)(=O)NC(c1cc2ccccc2c2ccccc12)c1cc2ccccc2c2ccccc12,6,1.815024018,-0.29129,0.0013,-7.926408706,0.03537482,12.50159014 00534956_DHBD, CCOC(=O)NS(=O)(=O)NCCC[Si](OCC)(OCC)OCC,6,54.39479951,-0.35646,0.08316,-9.699775644,2.262900024,23.23703694 00535493_DHBD, CCOC(=O)Nc1c(NC(=O)C2CC2)c1=O,4,0.048832202,-0.3128,0.03528,-8.51172592,0.960018192,16.95786283 00536052_DHBD, CCOC(=O)Nc1c(NCCC(=O)OC)c(=S)c1=S,3,38.48321427,-0.28228,-0.02545,-7.681233992,-0.69253013,8.993488482 00536119_DHBD, CCOC(=O)Nc1c(NCCC[C@H](C)Nc2cc(OC)c(Oc3ccc(Cl)c(Cl)c3)c3c(C)ccnc23)c(=O)c1=O,2,11.31133172,-0.26899,-0.00057,-7.319594486,-0.015510498,12.25635089 00536385_DHBD, CCOC(=O)Nc1c(NCc2ccccc2)c1=O,4,19.18206717,-0.29602,0.04261,-8.055118628,1.159477754,17.91914826 00536698_DHBD, CCOC(=O)Nc1c(N[C@@H]2C[C@H](C(=O)OC)O[C@H]2COC)c(=O)c(=O)c1=O,5,57.19744059,-0.31046,-0.04444,-8.448051244,-1.209274616,6.503064164 00536996_DHBD, CCOC(=O)Nc1c(N[C@]23CC[C@H](CC2=O)C3(C)C)c(=S)c1=S,3,34.47969688,-0.27617,-0.01714,-7.514972338,-0.466403396,10.08329502 00537059_DHBD, CCOC(=O)Nc1c(Nc2c(F)c(F)c(F)c(F)c2F)c(=O)c1=O,2,45.66515882,-0.31586,-0.00502,-8.594992804,-0.136601228,11.67276014 00537060_DHBD, CCOC(=O)Nc1c(Nc2c(F)c(F)c(F)c(F)c2F)c(=S)c1=S,3,48.97582814,-0.29386,-0.0318,-7.996342004,-0.86532252,8.160724163 00537178_DHBD, CCOC(=O)Nc1c(Nc2cc(C)ccn2)c(=O)c(=O)c1=O,5,63.69733723,-0.30624,-0.03988,-8.333219136,-1.085190632,7.101080746 00537501_DHBD, CCOC(=O)Nc1c(Nc2ccc(Oc3ccnc(C(=O)NC)c3)cc2F)c1=O,4,36.60459945,-0.29554,0.0076,-8.042057156,0.20680664,13.32779726 00537641_DHBD, CCOC(=O)Nc1c(Nc2cccc3c(OCC(C)C)cc(C(=O)NCc4c(F)c(F)c(F)c(F)c4F)nc23)c1=O,4,49.81260917,-0.28232,-0.01527,-7.682322448,-0.415518078,10.32853427 00537767_DHBD, CCOC(=O)Nc1c(Nc2ccccc2NC(=O)c2ccccc2)c(=O)c1=O,2,24.41397641,-0.29797,0.00317,-8.108180858,0.086260138,12.7468294 00538294_DHBD, CCOC(=O)[C@@H](C)NC(=O)N[C@@H](c1ccccc1)[C@@H](NOS(C)(=O)=O)c1ccccc1,0,6.271539265,-0.31565,0.0372,-8.58927841,1.01226408,17.20965928 00538488_DHBD, CCOC(=O)[C@@H](C)NC(=O)Nc1ccc(Cl)c(S(N)(=O)=O)c1O,0,8.57161315,-0.29288,0.01656,-7.969674832,0.450620784,14.50284739 00538587_DHBD, CCOC(=O)[C@@H](C)NC(=O)Nc1cccs1,0,15.95293909,-0.27936,0.0529,-7.601776704,1.43948306,19.26861988 00538632_DHBD, CCOC(=O)[C@@H](C)NC(=O)Nc1nonc1-c1ccc(Cl)cc1,0,43.89228321,-0.31966,0.00095,-8.698396124,0.02585083,12.45568975 00539188_DHBD, CCOC(=O)[C@@H](C)NC(=S)Nc1cccc2cnccc12,1,27.80711897,-0.28968,-0.00572,-7.882598352,-0.155649208,11.58095935 00539207_DHBD, CCOC(=O)[C@@H](C)NC(=S)Nc1ccccc1C(=O)Cc1cccc(Br)c1,1,46.58687265,-0.2852,-0.01687,-7.76069128,-0.459056318,10.11870389 00539240_DHBD, CCOC(=O)[C@@H](C)NC(=S)Nc1nc2c(Cl)cccc2s1,1,6.170007521,-0.29538,0.00928,-8.037703332,0.252521792,13.54811916 00539316_DHBD, CCOC(=O)[C@@H](C)NS(=O)(=O)NC(=O)[C@@H]1SC(N)=C(C#N)[C@H]1c1cccc(OC)c1,6,44.17926623,-0.30059,0.01415,-8.179474726,0.38504131,14.18679038 00539618_DHBD, CCOC(=O)[C@@H](C)NS(=O)(=O)N[C@H](CN1CCCCC1)C(C)(C)C,6,59.36235335,-0.3031,0.06107,-8.24777534,1.661800198,20.34006626 00539801_DHBD, CCOC(=O)[C@@H](C)NS(=O)(=O)Nc1cccc(C#Cc2ccccc2)n1,6,66.77016776,-0.29852,-0.01409,-8.123147128,-0.383408626,10.48328418 00540010_DHBD, CCOC(=O)[C@@H](C)Nc1c(NC(=O)COc2ccc(Cl)cc2Cl)c1=O,4,18.30501571,-0.30688,0.021,-8.350634432,0.5714394,15.08512669 00540226_DHBD, CCOC(=O)[C@@H](C)Nc1c(NC(=O)c2ccc([N+](=O)[O-])cc2)c1=O,4,13.61977959,-0.30739,-0.0535,-8.364512246,-1.4558099,5.31489964 00540279_DHBD, CCOC(=O)[C@@H](C)Nc1c(NC(=O)c2ccccc2F)c(=O)c(=O)c1=O,5,50.55434522,-0.31367,-0.04905,-8.535399838,-1.33471917,5.898490383 00540368_DHBD, CCOC(=O)[C@@H](C)Nc1c(NC(CO)(CO)CO)c(=O)c1=O,2,33.73553154,-0.28901,0.0251,-7.864366714,0.68300614,15.62281704 00540739_DHBD, CCOC(=O)[C@@H](C)Nc1c(NC[C@@H]2CCCCC2=O)c(=O)c(=O)c1=O,5,44.52423971,-0.28891,-0.02513,-7.861645574,-0.683822482,9.035454558 00541045_DHBD, CCOC(=O)[C@@H](C)Nc1c(N[C@@H](c2ccccc2)P(=O)(Oc2ccccc2)Oc2ccccc2)c(=S)c1=S,3,10.67181558,-0.27114,-0.00642,-7.378098996,-0.174697188,11.48915856 00541190_DHBD, CCOC(=O)[C@@H](C)Nc1c(N[C@H](C(=O)N2CCC[C@@H]2c2cc3cccc4ccc5cccc2c5c43)C(C)(C)C)c1=O,4,35.10853455,-0.2665,-0.00809,-7.2518381,-0.220140226,11.2701481 00541848_DHBD, CCOC(=O)[C@@H](C)Nc1c(Nc2ccc(F)c(F)c2F)c(=O)c1=O,2,23.43898764,-0.2868,0.01493,-7.80422952,0.406266202,14.28908269 00542011_DHBD, CCOC(=O)[C@@H](C)Nc1c(Nc2ccc3oc(=O)ccc3c2)c(=O)c(=O)c1=O,5,41.51472434,-0.28693,-0.04339,-7.807767002,-1.180702646,6.640765351 00542043_DHBD, CCOC(=O)[C@@H](C)Nc1c(Nc2cccc(C)n2)c(=O)c(=O)c1=O,5,70.50455771,-0.292,-0.0356,-7.9457288,-0.96872584,7.662377011 00542200_DHBD, CCOC(=O)[C@@H](C)Nc1c(Nc2ccccc2NS(=O)(=O)c2ccccc2)c(=O)c1=O,2,28.92405358,-0.29774,0.00184,-8.101922236,0.050068976,12.57240789 00542407_DHBD, CCOC(=O)[C@@H](C)Nc1c(Nc2nonc2/C=C/c2ccccc2)c(=O)c(=O)c1=O,5,54.02331332,-0.30826,-0.04658,-8.388186164,-1.267507012,6.222416031 00542704_DHBD, CCOC(=O)[C@@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1NC(=O)N[C@@H](Cc1ccccc1)c1ccccc1,0,6.913768432,-0.31391,0.04697,-8.541930574,1.278119458,18.49093604 00542771_DHBD, CCOC(=O)[C@@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1NC(=O)N[C@H](CN(C)C)C(C)C,0,37.86125267,-0.3016,0.06451,-8.20695824,1.755407414,20.79120158 00543019_DHBD, CCOC(=O)[C@@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1NC(=O)Nc1nc(Cl)cc(OC)n1,0,55.50414628,-0.31899,0.02753,-8.680164486,0.749129842,15.94149693 00543311_DHBD, CCOC(=O)[C@@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1NC(=S)N[C@@H](C(=O)N(C)Cc1ccccc1)C(C)(C)C,1,19.32686658,-0.28994,0.04876,-7.889673316,1.326827864,18.72568378 00543587_DHBD, CCOC(=O)[C@@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1NC(=S)Nc1cccc(C)c1N1C(=O)CC(c2ccccc2)(c2ccccc2)C1=O,1,1.640578108,-0.2874,0.02239,-7.82055636,0.609263246,15.26741683 00543762_DHBD, CCOC(=O)[C@@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1NS(=O)(=O)NC(=O)c1ccc(OC)cc1,6,18.69121864,-0.32103,0.00947,-8.735675742,0.257691958,13.57303652 00543776_DHBD, CCOC(=O)[C@@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1NS(=O)(=O)NC(=O)c1ccccc1Br,6,45.65490001,-0.32764,0.00315,-8.915543096,0.08571591,12.74420652 00543943_DHBD, CCOC(=O)[C@@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1NS(=O)(=O)N[C@@H](C(C)(C)C)P(=O)(Oc1ccccc1)Oc1ccccc1,6,9.873089807,-0.32088,0.03866,-8.731594032,1.051992724,17.40112951 00543990_DHBD, CCOC(=O)[C@@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1NS(=O)(=O)N[C@@H]1CC[C@@H]1C(=O)OC(C)(C)C,6,45.58484521,-0.32257,0.05395,-8.777581298,1.46805503,19.40632107 00544134_DHBD, CCOC(=O)[C@@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1NS(=O)(=O)Nc1cc[nH]n1,6,20.54857838,-0.30403,0.05898,-8.273081942,1.604928372,20.06597533 00544179_DHBD, CCOC(=O)[C@@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1NS(=O)(=O)Nc1ccc(NS(C)(=O)=O)c(Oc2ccccc2)c1,6,57.04076174,-0.31126,0.02484,-8.469820364,0.675931176,15.5887196 00544322_DHBD, CCOC(=O)[C@@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1Nc1c(N/C(=N/c2ccccc2)c2ccccc2)c(=O)c1=O,2,19.83115301,-0.28394,0.00035,-7.726404916,0.00952399,12.37700335 00544408_DHBD, CCOC(=O)[C@@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1Nc1c(NC(=O)CCCl)c1=O,4,5.503565135,-0.28916,0.03818,-7.868448424,1.038931252,17.33818039 00544663_DHBD, CCOC(=O)[C@@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1Nc1c(NC(=O)c2cccc(OC)c2)c(=S)c1=S,3,15.17973404,-0.28388,-0.03761,-7.724772232,-1.023420754,7.398777597 00544917_DHBD, CCOC(=O)[C@@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1Nc1c(NCCC(=O)O)c(=O)c(=O)c1=O,5,25.51355088,-0.28043,-0.02086,-7.630892902,-0.567629804,9.595439384 00544988_DHBD, CCOC(=O)[C@@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1Nc1c(NCCCSC)c1=O,4,17.91264852,-0.27432,0.05333,-7.464631248,1.451183962,19.3250118 00545044_DHBD, CCOC(=O)[C@@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1Nc1c(NCCNCc2ccccn2)c1=O,4,21.03069037,-0.27119,0.04128,-7.379459566,1.123286592,17.74472675 00545258_DHBD, CCOC(=O)[C@@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1Nc1c(NCc2ccccc2[N+](=O)[O-])c(=O)c1=O,2,22.66108315,-0.28411,-0.04766,-7.731030854,-1.296895324,6.080780525 00545288_DHBD, CCOC(=O)[C@@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1Nc1c(NS(=O)(=O)Cc2ccccc2C(=O)OC)c1=O,4,10.96409345,-0.30319,0.00514,-8.250224366,0.139866596,13.00518305 00545757_DHBD, CCOC(=O)[C@@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1Nc1c(N[C@H](c2ccccc2)[C@H](N)c2ccccc2)c(=O)c(=O)c1=O,5,36.93112283,-0.27278,-0.01576,-7.422725692,-0.428851664,10.26427372 00545958_DHBD, CCOC(=O)[C@@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1Nc1c(Nc2cc(C(=O)N(C(C)C)C(C)C)cc3c(=O)c4cc(C(C)(C)C)cc(NC(C)=O)c4oc23)c(=O)c1=O,2,29.93535128,-0.28028,-0.02058,-7.626811192,-0.560010612,9.6321597 00546182_DHBD, CCOC(=O)[C@@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1Nc1c(Nc2ccc(C(=O)O)c(O)c2)c(=O)c1=O,2,24.72914646,-0.28931,-0.01427,-7.872530134,-0.388306678,10.45967826 00546207_DHBD, CCOC(=O)[C@@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1Nc1c(Nc2ccc(C(N)=O)cc2)c(=S)c1=S,3,26.56815735,-0.27738,-0.02739,-7.547898132,-0.745320246,8.739069147 00546592_DHBD, CCOC(=O)[C@@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1Nc1c(Nc2ccccc2C(=O)Cc2cccc(Br)c2)c1=O,4,7.905586163,-0.27454,-0.01287,-7.470617756,-0.350210718,10.64327984 00547509_DHBD, CCOC(=O)[C@@H]1[C@@H]2C=C[C@@H](CC2)[C@H]1NC(=S)NC(=O)[C@@H]1SC(N)=C(C#N)[C@H]1c1ccc(OC)cc1,1,31.48567338,-0.29453,0.00327,-8.014573642,0.088981278,12.7599438 00547529_DHBD, CCOC(=O)[C@@H]1[C@@H]2C=C[C@@H](CC2)[C@H]1NC(=S)NC(=O)c1cc2ccccc2oc1=O,1,42.71828137,-0.28845,-0.04569,-7.84912833,-1.243288866,6.33913418 00547710_DHBD, CCOC(=O)[C@@H]1[C@@H]2C=C[C@@H](CC2)[C@H]1NC(=S)NS(=O)(=O)c1ccc(C(C)=O)cc1,1,18.24651428,-0.30871,-0.02516,-8.400431294,-0.684638824,9.031520238 00548067_DHBD, CCOC(=O)[C@@H]1[C@@H]2C=C[C@@H](CC2)[C@H]1NC(=S)Nc1nc[nH]n1,1,45.63142446,-0.28228,0.04214,-7.681233992,1.146688396,17.85751058 00548082_DHBD, CCOC(=O)[C@@H]1[C@@H]2C=C[C@@H](CC2)[C@H]1NC(=S)Nc1nnc(-c2ccncc2)s1,1,12.35217932,-0.3078,-0.01373,-8.37566892,-0.373612522,10.53049601 00548092_DHBD, CCOC(=O)[C@@H]1[C@@H]2C=C[C@@H](CC2)[C@H]1NS(=O)(=O)N/C(=N/c1ccc(C)cc1)c1ccccc1,6,52.04729235,-0.28567,0.00593,-7.773480638,0.161363602,13.1087868 00548238_DHBD, CCOC(=O)[C@@H]1[C@@H]2C=C[C@@H](CC2)[C@H]1NS(=O)(=O)NCC(N)=O,6,68.5138599,-0.33779,0.06183,-9.191738806,1.682480862,20.43973569 00548288_DHBD, CCOC(=O)[C@@H]1[C@@H]2C=C[C@@H](CC2)[C@H]1NS(=O)(=O)NCCc1ccc(OC)c(OC)c1,6,68.87170505,-0.28097,0.05969,-7.645587058,1.624248466,20.15908756 00548401_DHBD, CCOC(=O)[C@@H]1[C@@H]2C=C[C@@H](CC2)[C@H]1NS(=O)(=O)N[C@@H]1C[C@H](C(=O)OC)O[C@H]1COC,6,5.828699646,-0.32976,0.0534,-8.973231264,1.45308876,19.33419188 00548458_DHBD, CCOC(=O)[C@@H]1[C@@H]2C=C[C@@H](CC2)[C@H]1NS(=O)(=O)N[C@H]1CCC[C@@]1(Cc1ccc(C(C)(C)C)cc1)C(=O)OC,6,14.26148293,-0.31242,0.05043,-8.501385588,1.372270902,18.94469424 00548907_DHBD, CCOC(=O)[C@@H]1[C@@H]2C=C[C@@H](CC2)[C@H]1Nc1c(NC(=O)[C@@H]2SC(N)=C(C#N)[C@H]2c2ccc(OC)cc2)c1=O,4,18.55958819,-0.28682,0.01946,-7.804773748,0.529533844,14.88316495 00549185_DHBD, CCOC(=O)[C@@H]1[C@@H]2C=C[C@@H](CC2)[C@H]1Nc1c(NC(CC)(CC)CC)c(=O)c1=O,2,17.33690089,-0.27727,0.03404,-7.544904878,0.926276056,16.79524428 00549214_DHBD, CCOC(=O)[C@@H]1[C@@H]2C=C[C@@H](CC2)[C@H]1Nc1c(NC(c2ccc3ccccc3c2)c2ccc3ccccc3c2)c(=S)c1=S,3,14.13789062,-0.26579,-0.0042,-7.232518006,-0.11428788,11.78029821 00549304_DHBD, CCOC(=O)[C@@H]1[C@@H]2C=C[C@@H](CC2)[C@H]1Nc1c(NCC(F)(F)F)c(=O)c(=O)c1=O,5,43.52944199,-0.30206,-0.03962,-8.219475484,-1.078115668,7.135178183 00549427_DHBD, CCOC(=O)[C@@H]1[C@@H]2C=C[C@@H](CC2)[C@H]1Nc1c(NCCN(Cc2ccccn2)Cc2ccccn2)c1=O,4,57.7162044,-0.26361,0.0261,-7.173197154,0.71021754,15.75396103 00549445_DHBD, CCOC(=O)[C@@H]1[C@@H]2C=C[C@@H](CC2)[C@H]1Nc1c(NCCNC(=O)c2ccc(OC)cc2)c(=O)c1=O,2,3.745170777,-0.27879,0.02254,-7.586266206,0.613344956,15.28708843 00549544_DHBD, CCOC(=O)[C@@H]1[C@@H]2C=C[C@@H](CC2)[C@H]1Nc1c(NC[C@@H](C(=O)N[C@H](C(=O)OC(C)(C)C)C(C)C)C(F)(F)F)c(=O)c(=O)c1=O,5,47.32615254,-0.28967,-0.03271,-7.882326238,-0.890084894,8.041383135 00549604_DHBD, CCOC(=O)[C@@H]1[C@@H]2C=C[C@@H](CC2)[C@H]1Nc1c(NCc2c(OCc3ccccc3)c(=O)cc(C)n2C)c(=O)c(=O)c1=O,5,28.17863088,-0.28944,-0.03187,-7.876067616,-0.867227318,8.151544084 00550045_DHBD, CCOC(=O)[C@@H]1[C@@H]2C=C[C@@H](CC2)[C@H]1Nc1c(N[C@H](C)C(=O)O)c(=O)c1=O,2,0.520468249,-0.28708,0.02949,-7.811848712,0.802464186,16.19853914 00550047_DHBD, CCOC(=O)[C@@H]1[C@@H]2C=C[C@@H](CC2)[C@H]1Nc1c(N[C@H](C)C(=O)O)c1=O,4,8.82839226,-0.2769,0.0535,-7.53483666,1.4558099,19.34730628 00550119_DHBD, CCOC(=O)[C@@H]1[C@@H]2C=C[C@@H](CC2)[C@H]1Nc1c(N[C@H](CN2CCCCC2)C(C)(C)C)c1=O,4,25.95363312,-0.27215,0.07148,-7.40558251,1.945070872,21.70527517 00550712_DHBD, CCOC(=O)[C@@H]1[C@@H]2C=C[C@@H](CC2)[C@H]1Nc1c(Nc2ccc(OC)c(Cl)c2)c(=O)c(=O)c1=O,5,47.51111833,-0.28378,-0.03603,-7.722051092,-0.980426742,7.605985097 00550919_DHBD, CCOC(=O)[C@@H]1[C@@H]2C=C[C@@H](CC2)[C@H]1Nc1c(Nc2cccc3cnccc23)c1=O,4,48.83869923,-0.27737,-0.00959,-7.547626018,-0.260957326,11.07343212 00551027_DHBD, CCOC(=O)[C@@H]1[C@@H]2C=C[C@@H](CC2)[C@H]1Nc1c(Nc2ccccc2SCc2ccccc2)c1=O,4,3.796777205,-0.27139,0.01884,-7.384901846,0.512662776,14.80185568 00551105_DHBD, CCOC(=O)[C@@H]1[C@@H]2C=C[C@@H](CC2)[C@H]1Nc1c(Nc2nc(O)cc(-c3ccccc3)n2)c(=O)c1=O,2,34.86246639,-0.28611,-0.00792,-7.785453654,-0.215514288,11.29244258 00551442_DHBD, CCOC(=O)[C@H](C)C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)NC[C@@H](C(=O)N[C@H](C(=O)OC(C)(C)C)C(C)C)C(F)(F)F,0,1.826258846,-0.30325,0.0164,-8.25185705,0.44626696,14.48186435 00551626_DHBD, CCOC(=O)[C@H](C)C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)Nc1c(-c2ccccc2)nc(-c2ccccc2)nc1-c1ccccc1,0,48.25246449,-0.29294,-0.00049,-7.971307516,-0.013333586,12.2668424 00551642_DHBD, CCOC(=O)[C@H](C)C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)Nc1c(F)cccc1F,0,29.78748163,-0.29434,0.025,-8.009403476,0.680285,15.60970264 00551683_DHBD, CCOC(=O)[C@H](C)C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)Nc1cc(OC)ccc1OC,0,51.33185346,-0.27524,0.02912,-7.489665736,0.792395968,16.15001587 00551773_DHBD, CCOC(=O)[C@H](C)C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)Nc1cccc(C)n1,0,22.68914341,-0.29351,0.02499,-7.986818014,0.680012886,15.6083912 00551922_DHBD, CCOC(=O)[C@H](C)C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=S)NC(=O)[C@H]1CC1(C)C,1,29.92097378,-0.27912,0.02155,-7.595245968,0.58640567,15.15725588 00552014_DHBD, CCOC(=O)[C@H](C)C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=S)NCC(F)(F)F,1,6.861055241,-0.29861,0.01751,-8.125596154,0.476471614,14.62743417 00552126_DHBD, CCOC(=O)[C@H](C)C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=S)N[C@@H](C(=O)N(C)Cc1ccccc1)C(C)(C)C,1,1.967783388,-0.28764,0.02721,-7.827087096,0.740422194,15.89953085 00552199_DHBD, CCOC(=O)[C@H](C)C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=S)N[C@H](C)C(=O)O,1,6.077619791,-0.28973,0.01411,-7.883958922,0.383952854,14.18154462 00552243_DHBD, CCOC(=O)[C@H](C)C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=S)N[C@H]1C[C@H](N2CCCCCC2)c2ccccc2N(C)C1=O,1,0.164790793,-0.28121,0.02671,-7.652117794,0.726816494,15.83395886 00552600_DHBD, CCOC(=O)[C@H](C)C[C@@H](Cc1ccc(-c2ccccc2)cc1)NS(=O)(=O)NC(=O)c1cccs1,6,36.49598421,-0.31017,-0.00687,-8.440159938,-0.186942318,11.43014377 00552618_DHBD, CCOC(=O)[C@H](C)C[C@@H](Cc1ccc(-c2ccccc2)cc1)NS(=O)(=O)NC(CO)(CO)CO,6,66.09483188,-0.30401,0.0157,-8.272537714,0.42721898,14.39006356 00553682_DHBD, CCOC(=O)[C@H](C)C[C@@H](Cc1ccc(-c2ccccc2)cc1)Nc1c(NC=C(c2ccc(F)cc2)c2ccc(F)cc2)c(=S)c1=S,3,0.495750555,-0.26714,-0.02716,-7.269253396,-0.739061624,8.769232264 00553694_DHBD, CCOC(=O)[C@H](C)C[C@@H](Cc1ccc(-c2ccccc2)cc1)Nc1c(NCC(=O)N(CC)CC)c(=S)c1=S,3,1.067958476,-0.26366,-0.00099,-7.174557724,-0.026939286,12.20127041 00553716_DHBD, CCOC(=O)[C@H](C)C[C@@H](Cc1ccc(-c2ccccc2)cc1)Nc1c(NCC(F)(F)F)c(=O)c(=O)c1=O,5,43.088626,-0.29567,-0.03119,-8.045594638,-0.848723566,8.240721995 00553794_DHBD, CCOC(=O)[C@H](C)C[C@@H](Cc1ccc(-c2ccccc2)cc1)Nc1c(NCCCN2CCOCC2)c(=S)c1=S,3,15.12904911,-0.26602,-0.00457,-7.238776628,-0.124356098,11.73177494 00553913_DHBD, CCOC(=O)[C@H](C)C[C@@H](Cc1ccc(-c2ccccc2)cc1)Nc1c(NCCc2ccc(O)c(O)c2)c(=O)c1=O,2,17.20080917,-0.28663,0.01313,-7.799603582,0.357285682,14.05302351 00553984_DHBD, CCOC(=O)[C@H](C)C[C@@H](Cc1ccc(-c2ccccc2)cc1)Nc1c(NC[C@@H]2CCCO2)c(=O)c(=O)c1=O,5,27.16780908,-0.28466,-0.02175,-7.745997124,-0.59184795,9.478721235 00554354_DHBD, CCOC(=O)[C@H](C)C[C@@H](Cc1ccc(-c2ccccc2)cc1)Nc1c(N[C@@H]2CCCC[C@H]2n2c(C)ccc2C)c(=S)c1=S,3,3.82314726,-0.26815,-0.00888,-7.29673691,-0.241637232,11.16654435 00554540_DHBD, CCOC(=O)[C@H](C)C[C@@H](Cc1ccc(-c2ccccc2)cc1)Nc1c(N[C@H](CN=P(c2ccc(OC)cc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)c2ccccc2)c(=O)c(=O)c1=O,5,17.55519026,-0.26284,-0.00714,-7.152244376,-0.194289396,11.39473489 00554610_DHBD, CCOC(=O)[C@H](C)C[C@@H](Cc1ccc(-c2ccccc2)cc1)Nc1c(N[C@H]2CCC[C@@]2(Cc2ccc(C(C)(C)C)cc2)C(=O)OC)c(=S)c1=S,3,17.18398002,-0.26274,-0.00022,-7.149523236,-0.005986508,12.30225128 00554703_DHBD, CCOC(=O)[C@H](C)C[C@@H](Cc1ccc(-c2ccccc2)cc1)Nc1c(Nc2c(C)cc(C)cc2C)c1=O,4,2.11557855,-0.26531,0.0253,-7.219456534,0.68844842,15.64904584 00554913_DHBD, CCOC(=O)[C@H](C)C[C@@H](Cc1ccc(-c2ccccc2)cc1)Nc1c(Nc2cc(OC)c(OC)c(OC)c2)c(=O)c1=O,2,13.4235662,-0.27014,0.01162,-7.350887596,0.316196468,13.85499609 00555239_DHBD, CCOC(=O)[C@H](C)C[C@@H](Cc1ccc(-c2ccccc2)cc1)Nc1c(Nc2ccc3ccccc3c2-c2c(P(c3ccccc3)c3ccccc3)ccc3ccccc23)c1=O,4,32.74836984,-0.26445,0.01046,-7.19605473,0.284631244,13.70286906 00555338_DHBD, CCOC(=O)[C@H](C)C[C@@H](Cc1ccc(-c2ccccc2)cc1)Nc1c(Nc2cccc3cccnc23)c(=S)c1=S,3,6.800449719,-0.26383,-0.02528,-7.179183662,-0.687904192,9.01578296 00555347_DHBD, CCOC(=O)[C@H](C)C[C@@H](Cc1ccc(-c2ccccc2)cc1)Nc1c(Nc2ccccc2)c1=O,4,13.43954588,-0.27705,0.01967,-7.53891837,0.535248238,14.91070519 00555873_DHBD, CCOC(=O)[C@H](CCc1ccccc1)NC(=O)NC[C@@H]1CCCO1,0,35.78225452,-0.31308,0.05835,-8.519345112,1.58778519,19.98335461 00556156_DHBD, CCOC(=O)[C@H](CCc1ccccc1)NC(=O)Nc1ccc(N2CCOCC2)cc1,0,22.2175972,-0.24927,0.05653,-6.782985678,1.538260442,19.74467256 00556305_DHBD, CCOC(=O)[C@H](CCc1ccccc1)NC(=S)NC(=O)C(C)C,1,54.93972007,-0.29744,0.01613,-8.093758816,0.438919882,14.44645547 00556307_DHBD, CCOC(=O)[C@H](CCc1ccccc1)NC(=S)NC(=O)C(c1ccccc1)c1ccccc1,1,34.52732239,-0.29414,0.01484,-8.003961196,0.403817176,14.27727973 00556465_DHBD, CCOC(=O)[C@H](CCc1ccccc1)NC(=S)NCCC[Si](OCC)(OCC)OCC,1,10.09142184,-0.27976,0.04643,-7.612661264,1.263425302,18.42011829 00556521_DHBD, CCOC(=O)[C@H](CCc1ccccc1)NC(=S)NCc1ccc(C(=O)OC)cc1,1,8.78750633,-0.29317,0.00019,-7.977566138,0.005170166,12.35602032 00556732_DHBD, CCOC(=O)[C@H](CCc1ccccc1)NC(=S)Nc1cc(Cl)c(Oc2ncc(C(F)(F)F)cc2Cl)c(Cl)c1,1,26.32705295,-0.29617,0.00431,-8.059200338,0.117281134,12.89633354 00556804_DHBD, CCOC(=O)[C@H](CCc1ccccc1)NC(=S)Nc1ccc(Oc2ccnc(C(=O)NC)c2)cc1,1,29.70557695,-0.29825,0.01389,-8.11580005,0.377966346,14.15269294 00557043_DHBD, CCOC(=O)[C@H](CCc1ccccc1)NS(=O)(=O)NC(C)=O,6,2.156489906,-0.32415,0.05128,-8.82057531,1.395400592,19.05616662 00557571_DHBD, CCOC(=O)[C@H](CCc1ccccc1)Nc1c(N/C(=N/c2ccccc2)c2ccccc2)c(=O)c1=O,2,27.70156262,-0.28523,0.00007,-7.761507622,0.001904798,12.34028304 00557880_DHBD, CCOC(=O)[C@H](CCc1ccccc1)Nc1c(NC(=O)c2ccc(OCC)c(Cl)c2)c(=S)c1=S,3,10.77366565,-0.28358,-0.03405,-7.716608812,-0.92654817,7.865650192 00557977_DHBD, CCOC(=O)[C@H](CCc1ccccc1)Nc1c(NC(=O)c2cn(C)nc2C(F)F)c1=O,4,16.77337627,-0.29396,0.0136,-7.999063144,0.37007504,14.11466118 00558183_DHBD, CCOC(=O)[C@H](CCc1ccccc1)Nc1c(NCCC(CC)=C2c3ccc(Cl)cc3CCc3ccc[n+]([O-])c32)c(=O)c1=O,2,16.1519584,-0.28427,0.0074,-7.735384678,0.20136436,13.30156846 00558604_DHBD, CCOC(=O)[C@H](CCc1ccccc1)Nc1c(N[C@@H](C(C)(C)C)P(=O)(Oc2ccccc2)Oc2ccccc2)c(=S)c1=S,3,32.14445466,-0.27213,-0.00985,-7.405038282,-0.26803229,11.03933468 00559184_DHBD, CCOC(=O)[C@H](CCc1ccccc1)Nc1c(Nc2c(F)cc(F)cc2Br)c(=S)c1=S,3,15.59015636,-0.27936,-0.01681,-7.601776704,-0.457423634,10.12657253 00559222_DHBD, CCOC(=O)[C@H](CCc1ccccc1)Nc1c(Nc2cc(C(=O)N(C(C)C)C(C)C)cc3c(=O)c4cc(C(C)(C)C)cc(NC(C)=O)c4oc23)c(=O)c(=O)c1=O,5,39.00021822,-0.28541,-0.04007,-7.766405674,-1.090360798,7.076163388 00559329_DHBD, CCOC(=O)[C@H](CCc1ccccc1)Nc1c(Nc2cc(Cl)ccc2Cl)c1=O,4,17.96734237,-0.28564,0.01727,-7.772664296,0.469940878,14.59595962 00559368_DHBD, CCOC(=O)[C@H](CCc1ccccc1)Nc1c(Nc2cc3ccc(N(CC)CC)cc3oc2=O)c(=S)c1=S,3,4.282133306,-0.25277,-0.02625,-6.878225578,-0.71429925,8.888573292 00559420_DHBD, CCOC(=O)[C@H](CCc1ccccc1)Nc1c(Nc2ccc(Br)c(C)c2)c(=S)c1=S,3,18.78263721,-0.27247,-0.01711,-7.414290158,-0.465587054,10.08722934 00559508_DHBD, CCOC(=O)[C@H](CCc1ccccc1)Nc1c(Nc2ccc(Cl)c([N+](=O)[O-])c2)c(=S)c1=S,3,24.33329342,-0.28218,-0.0361,-7.678512852,-0.98233154,7.596805018 00559745_DHBD, CCOC(=O)[C@H](CCc1ccccc1)Nc1c(Nc2cccc3c(C)c(C)[nH]c23)c1=O,4,21.62449826,-0.27227,0.0339,-7.408847878,0.92246646,16.77688413 00560014_DHBD, CCOC(=O)[C@H](CCc1ccccc1)Nc1c(Nc2ncc[nH]2)c(=O)c(=O)c1=O,5,43.8698861,-0.28106,-0.04769,-7.648036084,-1.297711666,6.076846206 00560424_DHBD, CCOC(=O)[C@H](Cc1ccccc1)NC(=O)N[C@H](C(=O)NC)C(C)(C)C,0,41.09892197,-0.32054,0.04947,-8.722342156,1.346147958,18.81879601 00560466_DHBD, CCOC(=O)[C@H](Cc1ccccc1)NC(=O)N[C@H]1CCCC[C@H]1NS(=O)C(C)(C)C,0,5.757981254,-0.31212,0.05179,-8.493222168,1.409278406,19.12305006 00560520_DHBD, CCOC(=O)[C@H](Cc1ccccc1)NC(=O)Nc1cc(C(C)(C)C)nn1C,0,26.35269006,-0.30379,0.04365,-8.266551206,1.18777761,18.055538 00560565_DHBD, CCOC(=O)[C@H](Cc1ccccc1)NC(=O)Nc1ccc(C#N)cc1,0,28.02503577,-0.31215,0.00758,-8.49403851,0.206262412,13.32517438 00561096_DHBD, CCOC(=O)[C@H](Cc1ccccc1)NC(=S)N[C@H](c1ccnc2ccc(OC)cc12)C1CC2CCN1C[C@@H]2CC,1,10.50682226,-0.28689,-0.00212,-7.806678546,-0.057688168,12.0530777 00561910_DHBD, CCOC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)Nc1cccc2c(OCC(C)C)cc(C(=O)NCc3ccccc3)nc12,6,19.80373504,-0.29589,-0.01695,-8.051581146,-0.46123323,10.10821237 00562506_DHBD, CCOC(=O)[C@H](Cc1ccccc1)Nc1c(NC)c(=O)c1=O,2,23.07353808,-0.28158,0.03267,-7.662186012,0.888996438,16.61557702 00562529_DHBD, CCOC(=O)[C@H](Cc1ccccc1)Nc1c(NC2CCN(Cc3ccccc3)CC2)c(=O)c(=O)c1=O,5,52.92019918,-0.29028,-0.03042,-7.898925192,-0.827770788,8.341702865 00562542_DHBD, CCOC(=O)[C@H](Cc1ccccc1)Nc1c(NC=C(C=O)c2ccccc2)c(=O)c1=O,2,10.73717018,-0.28767,-0.02073,-7.827903438,-0.564092322,9.612488102 00563275_DHBD, CCOC(=O)[C@H](Cc1ccccc1)Nc1c(N[C@@](C)(CCC=C(C)C)[C@H]2CC=C(C)CC2)c(=S)c1=S,3,10.54663403,-0.26687,-0.00464,-7.261906318,-0.126260896,11.72259486 00563301_DHBD, CCOC(=O)[C@H](Cc1ccccc1)Nc1c(N[C@H](C(=O)NC)C(C)(C)C)c(=O)c(=O)c1=O,5,49.33843974,-0.29281,-0.03289,-7.967770034,-0.894982946,8.017777217 00563565_DHBD, CCOC(=O)[C@H](Cc1ccccc1)Nc1c(Nc2c(C(C)C)cccc2C(C)C)c(=O)c(=O)c1=O,5,29.07855997,-0.28381,-0.02961,-7.722867434,-0.805729554,8.447929495 00564441_DHBD, CCOC(=O)[C@H](Cc1ccccc1)Nc1c(Nc2ncc([N+](=O)[O-])s2)c(=O)c(=O)c1=O,5,47.72169001,-0.31339,-0.06218,-8.527780646,-1.692004852,4.17656983 00564444_DHBD, CCOC(=O)[C@H](Cc1ccccc1)Nc1c(Nc2ncc([N+](=O)[O-])s2)c1=O,4,17.44761753,-0.30135,-0.04083,-8.20015539,-1.111041462,6.976493958 00564685_DHBD, CCOC(=O)[C@]1(NC(=O)[C@H](Cc2ccccc2)NC(=O)NCCC(N)=O)Cc2cc(Br)c(OC)cc2C1,0,8.010698014,-0.2956,0.03559,-8.04368984,0.968453726,16.99851746 00564701_DHBD, CCOC(=O)[C@]1(NC(=O)[C@H](Cc2ccccc2)NC(=O)NCCCc2c[nH]cn2)Cc2cc(Br)c(OC)cc2C1,0,33.67973235,-0.29115,0.01805,-7.92259911,0.49116577,14.69825193 00564723_DHBD, CCOC(=O)[C@]1(NC(=O)[C@H](Cc2ccccc2)NC(=O)NCCc2ccc(Br)s2)Cc2cc(Br)c(OC)cc2C1,0,23.8527969,-0.28696,0.0324,-7.808583344,0.88164936,16.58016815 00564833_DHBD, CCOC(=O)[C@]1(NC(=O)[C@H](Cc2ccccc2)NC(=O)N[C@@H]2CCCC[C@H]2n2c(C)ccc2-c2ccccc2)Cc2cc(Br)c(OC)cc2C1,0,7.103219075,-0.26857,0.03189,-7.308165698,0.867771546,16.51328471 00564877_DHBD, CCOC(=O)[C@]1(NC(=O)[C@H](Cc2ccccc2)NC(=O)N[C@H](CN2CCCCC2)C(C)(C)C)Cc2cc(Br)c(OC)cc2C1,0,11.85879967,-0.28939,0.04005,-7.874707046,1.08981657,17.58341965 00565021_DHBD, CCOC(=O)[C@]1(NC(=O)[C@H](Cc2ccccc2)NC(=O)Nc2ccc(NC(=O)c3ccc(F)cc3)cc2)Cc2cc(Br)c(OC)cc2C1,0,14.63207836,-0.27648,0.0122,-7.523407872,0.33197908,13.9310596 00565248_DHBD, CCOC(=O)[C@]1(NC(=O)[C@H](Cc2ccccc2)NC(=S)NC(=O)c2ccccc2)Cc2cc(Br)c(OC)cc2C1,1,26.72518253,-0.29784,-0.01284,-8.104643376,-0.349394376,10.64721416 00565960_DHBD, CCOC(=O)[C@]1(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)NCCN(CC)c2ccc(/N=N/c3ccc([N+](=O)[O-])cc3)cc2)Cc2cc(Br)c(OC)cc2C1,6,58.32837161,-0.27494,-0.03689,-7.481502316,-1.003828546,7.493201268 00566304_DHBD, CCOC(=O)[C@]1(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)Nc2ccc3ccccc3c2)Cc2cc(Br)c(OC)cc2C1,6,7.026667982,-0.292,0.0065,-7.9457288,0.1768741,13.18353888 00566312_DHBD, CCOC(=O)[C@]1(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)Nc2cccc(/N=N/c3cc(C(=O)N4CCCC4)cc(C(=O)N4CCCC4)c3)c2)Cc2cc(Br)c(OC)cc2C1,6,18.46556298,-0.28782,-0.04918,-7.831985148,-1.338256652,5.881441665 00566335_DHBD, CCOC(=O)[C@]1(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)Nc2ccccc2-c2ccc3ccccc3n2)Cc2cc(Br)c(OC)cc2C1,6,26.35079838,-0.28575,-0.00987,-7.77565755,-0.268576518,11.0367118 00567028_DHBD, CCOC(=O)[C@]1(NC(=O)[C@H](Cc2ccccc2)Nc2c(NCCC(C)(C)C)c2=O)Cc2cc(Br)c(OC)cc2C1,4,45.60102141,-0.26643,0.02654,-7.249933302,0.722190556,15.81166438 00567433_DHBD, CCOC(=O)[C@]1(NC(=O)[C@H](Cc2ccccc2)Nc2c(NS(=O)(=O)c3ncccc3OCC(F)(F)F)c(=O)c(=O)c2=O)Cc2cc(Br)c(OC)cc2C1,5,32.709099,-0.30108,-0.03416,-8.192808312,-0.929541424,7.851224353 00568794_DHBD, CCOC(=O)[C@]1(NC(=O)[C@H](Cc2ccccc2)Nc2c(Nc3nc(O)cc(-c4ccccc4)n3)c(=O)c2=O)Cc2cc(Br)c(OC)cc2C1,2,23.77282848,-0.28575,-0.00642,-7.77565755,-0.174697188,11.48915856 00568805_DHBD, CCOC(=O)[C@]1(NC(=O)[C@H](Cc2ccccc2)Nc2c(Nc3nc(ON=C(C)C)nc(N(C)C)n3)c(=O)c(=O)c2=O)Cc2cc(Br)c(OC)cc2C1,5,44.86208361,-0.29231,-0.03379,-7.954164334,-0.919473206,7.899747628 00568895_DHBD, CCOC(=O)[C@]1(NC(=O)[C@H](Cc2ccccc2)Nc2c(Nc3nnc(/C=C/c4ccccc4)s3)c(=S)c2=S)Cc2cc(Br)c(OC)cc2C1,3,10.12925449,-0.27246,-0.03701,-7.414018044,-1.007093914,7.477463989 00569148_DHBD, CCOC(=O)c1c(N)sc(C(=O)NC(=O)NCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c1-c1cccc([N+](=O)[O-])c1,0,27.19576433,-0.28362,-0.04483,-7.717697268,-1.219887062,6.451918009 00570138_DHBD, CCOC(=O)c1c(N)sc(C(=O)NC(=S)Nc2ccccc2NC(=O)c2ccccc2)c1-c1cccc([N+](=O)[O-])c1,1,42.67499365,-0.28269,-0.03031,-7.692390666,-0.824777534,8.356128704 00570777_DHBD, CCOC(=O)c1c(N)sc(C(=O)NS(=O)(=O)Nc2ccccc2SCc2ccccc2)c1-c1cccc([N+](=O)[O-])c1,6,2.145987906,-0.30516,-0.03573,-8.303830824,-0.972263322,7.645328293 00572268_DHBD, CCOC(=O)c1c(N)sc(C(=O)Nc2c(N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)c(=S)c2=S)c1-c1cccc([N+](=O)[O-])c1,3,45.79085901,-0.28463,-0.03775,-7.745180782,-1.02723035,7.380417439 00572335_DHBD, CCOC(=O)c1c(N)sc(C(=O)Nc2c(N[C@H]3CC[C@H](C)CC3)c(=O)c2=O)c1-c1cccc([N+](=O)[O-])c1,2,13.32777374,-0.28839,-0.0579,-7.847495646,-1.57554006,4.737866096 00572619_DHBD, CCOC(=O)c1c(N)sc(C(=O)Nc2c(Nc3cc(Nc4ccc5ncn(C)c(=O)c5c4F)c(C)cc3F)c(=O)c2=O)c1-c1cccc([N+](=O)[O-])c1,2,35.04091802,-0.27606,-0.05527,-7.511979084,-1.503974078,5.082774782 00572676_DHBD, CCOC(=O)c1c(N)sc(C(=O)Nc2c(Nc3ccc(/C=C4\CO[C@H](OCC)C4)cc3)c(=S)c2=S)c1-c1cccc([N+](=O)[O-])c1,3,47.78987418,-0.28114,-0.03864,-7.650212996,-1.051448496,7.26369929 00573241_DHBD, CCOC(=O)c1c(N)sc(C(=O)Nc2c(Nc3nc(O)cc(-c4ccccc4)n3)c2=O)c1-c1cccc([N+](=O)[O-])c1,4,13.3722213,-0.29175,-0.0215,-7.93892595,-0.5850451,9.511507232 00573601_DHBD, CCOC(=O)c1c(NC(=O)NCc2ccc(F)cc2)sc2c1CCC2,0,16.21249365,-0.27462,0.02122,-7.472794668,0.577425908,15.11397837 00574105_DHBD, CCOC(=O)c1c(NC(=S)NC(=O)c2cccs2)sc2c1CCC2,1,27.92430655,-0.27918,-0.01652,-7.596878652,-0.449532328,10.16460429 00574555_DHBD, CCOC(=O)c1c(NC(=S)Nc2cccc3c(OCC(C)C)cc(C(=O)Nc4ccccc4-c4c(F)c(F)c(F)c(F)c4F)nc23)sc2c1CCC2,1,78.15932472,-0.27914,-0.02519,-7.595790196,-0.685455166,9.027585919 00574602_DHBD, CCOC(=O)c1c(NC(=S)Nc2nc(C)cc(=O)[nH]2)sc2c1CCC2,1,0.807194944,-0.29118,-0.02145,-7.923415452,-0.58368453,9.518064431 00574611_DHBD, CCOC(=O)c1c(NC(=S)Nc2nc(ON=C(C)C)nc(N(C)C)n2)sc2c1CCC2,1,30.81695867,-0.27448,-0.00367,-7.468985072,-0.099865838,11.84980452 00574703_DHBD, CCOC(=O)c1c(NS(=O)(=O)NC(=O)c2c(Cl)cc(Cl)cc2Cl)sc2c1CCC2,6,28.13622203,-0.29553,-0.0003,-8.041785042,-0.00816342,12.29175976 00574718_DHBD, CCOC(=O)c1c(NS(=O)(=O)NC(=O)c2ccc(Cl)nc2)sc2c1CCC2,6,19.41783314,-0.29525,-0.019,-8.03416585,-0.5170166,9.8393672 00574961_DHBD, CCOC(=O)c1c(NS(=O)(=O)N[C@@H]2c3ccccc3C[C@@H]2O)sc2c1CCC2,6,21.72654317,-0.29138,0.01004,-7.928857732,0.273202456,13.64778859 00575039_DHBD, CCOC(=O)c1c(NS(=O)(=O)Nc2c(C)cccc2C)sc2c1CCC2,6,1.790416033,-0.2812,0.01102,-7.65184568,0.299869628,13.7763097 00575042_DHBD, CCOC(=O)c1c(NS(=O)(=O)Nc2c(Cl)c(Cl)cc(Cl)c2Cl)sc2c1CCC2,6,1.536762353,-0.29139,-0.00833,-7.929129846,-0.226670962,11.23867354 00575226_DHBD, CCOC(=O)c1c(NS(=O)(=O)Nc2cccnc2Cl)sc2c1CCC2,6,4.545171039,-0.29153,-0.0019,-7.932939442,-0.05170166,12.08192938 00575746_DHBD, CCOC(=O)c1c(Nc2c(NC(CC)(CC)CC)c(=O)c(=O)c2=O)sc2c1CCC2,5,24.40867543,-0.26784,-0.03997,-7.288301376,-1.087639658,7.089277787 00576219_DHBD, CCOC(=O)c1c(Nc2c(NCc3ccc4oc(=O)ccc4c3)c(=O)c2=O)sc2c1CCC2,2,3.069710056,-0.28078,-0.02155,-7.640416892,-0.58640567,9.504950032 00576791_DHBD, CCOC(=O)c1c(Nc2c(N[C@H]3C[C@H](N4CCCCCC4)c4ccccc4N(C)C3=O)c(=O)c2=O)sc2c1CCC2,2,16.75691779,-0.26942,0.01037,-7.331295388,0.282182218,13.69106611 00576821_DHBD, CCOC(=O)c1c(Nc2c(N[C@](CC)(CC3CCCCC3)C(=O)OC)c2=O)sc2c1CCC2,4,14.49207346,-0.2649,0.01712,-7.20829986,0.465859168,14.57628802 00576890_DHBD, CCOC(=O)c1c(Nc2c(Nc3c(F)c(F)c(F)c(F)c3F)c(=O)c(=O)c2=O)sc2c1CCC2,5,33.11813324,-0.28098,-0.05089,-7.645859172,-1.384788146,5.657185446 00577191_DHBD, CCOC(=O)c1c(Nc2c(Nc3ccc(C(N)=O)cc3)c(=O)c2=O)sc2c1CCC2,2,26.89738124,-0.28462,-0.00961,-7.744908668,-0.261501554,11.07080924 00577226_DHBD, CCOC(=O)c1c(Nc2c(Nc3ccc(Cl)c([N+](=O)[O-])c3)c(=O)c(=O)c2=O)sc2c1CCC2,5,60.83306663,-0.28977,-0.04907,-7.885047378,-1.335263398,5.895867503 00577268_DHBD, CCOC(=O)c1c(Nc2c(Nc3ccc(N4CCOCC4)cc3)c(=S)c2=S)sc2c1CCC2,3,14.91018344,-0.25251,-0.0269,-6.871150614,-0.73198666,8.803329701 00577574_DHBD, CCOC(=O)c1c(Nc2c(Nc3ccccc3C(=O)Cc3cccc(Br)c3)c(=O)c(=O)c2=O)sc2c1CCC2,5,53.60624521,-0.27336,-0.0532,-7.438508304,-1.44764648,5.354242836 00577658_DHBD, CCOC(=O)c1c(Nc2c(Nc3nc(C)cc(-c4ccccc4)n3)c(=O)c(=O)c2=O)sc2c1CCC2,5,38.03530946,-0.27312,-0.039,-7.431977568,-1.0612446,7.216487455 00577877_DHBD, CCOC(=O)c1cc(CC)sc1NC(=O)NC(=O)[C@H]1CCC(=O)N1,0,8.775110064,-0.30119,-0.00272,-8.195801566,-0.074015008,11.97439131 00578101_DHBD, CCOC(=O)c1cc(CC)sc1NC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O,0,11.99549729,-0.27647,0.02744,-7.523135758,0.746680816,15.92969397 00578490_DHBD, CCOC(=O)c1cc(CC)sc1NC(=S)NC(=O)CS,1,14.41424711,-0.2958,-0.01925,-8.04913212,-0.52381945,9.806581203 00578697_DHBD, CCOC(=O)c1cc(CC)sc1NC(=S)NCc1ccccc1,1,12.5986835,-0.28186,0.00738,-7.669805204,0.200820132,13.29894558 00578744_DHBD, CCOC(=O)c1cc(CC)sc1NC(=S)N[C@@H](Cc1ccccc1)CN(CC)CC,1,0.457562113,-0.27612,0.00846,-7.513611768,0.230208444,13.44058109 00578927_DHBD, CCOC(=O)c1cc(CC)sc1NC(=S)Nc1ccc(Br)c(C)c1,1,18.83850413,-0.28275,-0.00332,-7.69402335,-0.090341848,11.89570492 00578977_DHBD, CCOC(=O)c1cc(CC)sc1NC(=S)Nc1ccc(S(N)(=O)=O)cc1Br,1,29.08867925,-0.28759,-0.00897,-7.825726526,-0.244086258,11.15474139 00579242_DHBD, CCOC(=O)c1cc(CC)sc1NS(=O)(=O)NCC(=O)NCC(=O)O,6,24.13519915,-0.29417,0.01709,-8.004777538,0.465042826,14.5723537 00579445_DHBD, CCOC(=O)c1cc(CC)sc1NS(=O)(=O)N[C@H](C1(c2ccccc2)CC1)P(=O)(OC(C)C)OC(C)C,6,15.45628923,-0.30926,0.00328,-8.415397564,0.089253392,12.76125524 00579469_DHBD, CCOC(=O)c1cc(CC)sc1NS(=O)(=O)N[C@H](c1ccnc2ccc(OC)cc12)[C@@H]1CN2CCN1C[C@@H]2CC,6,26.81525865,-0.26651,-0.00977,-7.252110214,-0.265855378,11.0498262 00579635_DHBD, CCOC(=O)c1cc(CC)sc1NS(=O)(=O)Nc1cccc(/N=N/c2cc(C(=O)N3CCCC3)cc(C(=O)N3CCCC3)c2)c1,6,21.52177254,-0.29643,-0.0419,-8.066275302,-1.14015766,6.836169892 00579813_DHBD, CCOC(=O)c1cc(CC)sc1Nc1c(NC(=O)CC(C)C)c(=S)c1=S,3,23.36702413,-0.27363,-0.02926,-7.445855382,-0.796205564,8.493829891 00579829_DHBD, CCOC(=O)c1cc(CC)sc1Nc1c(NC(=O)CCCCl)c(=S)c1=S,3,18.1653613,-0.27174,-0.0273,-7.394425836,-0.74287122,8.750872106 00580416_DHBD, CCOC(=O)c1cc(CC)sc1Nc1c(NCCCSC)c(=O)c1=O,2,13.10351751,-0.27449,-0.00814,-7.469257186,-0.221500796,11.2635909 00580696_DHBD, CCOC(=O)c1cc(CC)sc1Nc1c(NCc2cccs2)c(=O)c1=O,2,54.56173687,-0.28161,-0.00394,-7.663002354,-0.107212916,11.81439565 00580840_DHBD, CCOC(=O)c1cc(CC)sc1Nc1c(N[C@@H](CCc2ccccc2)P(=O)(Oc2ccccc2)Oc2ccccc2)c(=O)c1=O,2,52.20510853,-0.2848,0.00092,-7.74980672,0.025034488,12.45175543 00580986_DHBD, CCOC(=O)c1cc(CC)sc1Nc1c(N[C@@H]2CC[C@@H]2C(=O)OC(C)(C)C)c1=O,4,9.555740161,-0.27433,0.02007,-7.464903362,0.546132798,14.96316278 00581326_DHBD, CCOC(=O)c1cc(CC)sc1Nc1c(Nc2c(C)cc(C)cc2C)c1=O,4,57.6293817,-0.26978,0.01087,-7.341091492,0.295787918,13.7566381 00581462_DHBD, CCOC(=O)c1cc(CC)sc1Nc1c(Nc2cc(C)c3c(c2C)/C(=C2\c4ccccc4-c4ccc(N(C)C)cc42)[C@H](C)CS3)c1=O,4,11.83273754,-0.24865,-0.00351,-6.76611461,-0.095512014,11.87078756 00582099_DHBD, CCOC(=O)c1cc(CC)sc1Nc1c(Nc2nc(-c3ccccc3)cs2)c(=O)c(=O)c1=O,5,30.92094183,-0.27756,-0.04419,-7.552796184,-1.202471766,6.535850161 00582111_DHBD, CCOC(=O)c1cc(CC)sc1Nc1c(Nc2nc(=O)cc(C)[nH]2)c(=O)c(=O)c1=O,5,21.0974973,-0.29263,-0.06752,-7.962871982,-1.837313728,3.476260938 00582398_DHBD, CCOC(=O)c1ccc(NC(=O)NC(=O)c2cn(C)nc2C(F)F)cc1,0,55.13227095,-0.31313,0.00169,-8.520705682,0.045987266,12.5527363 00582514_DHBD, CCOC(=O)c1ccc(NC(=O)NC[C@]23C[C@H]4C[C@H](C[C@H](C4)C2)C3)cc1,0,18.50555504,-0.29848,0.01928,-8.122058672,0.524635792,14.85955903 00582603_DHBD, CCOC(=O)c1ccc(NC(=O)N[C@@H]2CCCC[C@H]2P(c2ccccc2)c2ccccc2)cc1,0,13.96994367,-0.2928,0.01993,-7.96749792,0.542323202,14.94480262 00582815_DHBD, CCOC(=O)c1ccc(NC(=O)Nc2ccc([N+](=O)[O-])cc2)cc1,0,22.09752305,-0.31362,-0.02954,-8.534039268,-0.803824756,8.457109574 00583076_DHBD, CCOC(=O)c1ccc(NC(=S)NC=Cc2ccccc2)cc1,1,42.5020483,-0.28198,-0.00838,-7.673070572,-0.228031532,11.23211634 00583389_DHBD, CCOC(=O)c1ccc(NC(=S)Nc2cc(OC)ccc2OC)cc1,1,45.10689311,-0.27573,-0.00065,-7.502999322,-0.01768741,12.24585937 00583555_DHBD, CCOC(=O)c1ccc(NC(=S)Nc2ncc([N+](=O)[O-])s2)cc1,1,26.00436012,-0.32231,-0.04349,-8.770506334,-1.183423786,6.627650952 00583809_DHBD, CCOC(=O)c1ccc(NS(=O)(=O)NCc2ccc(Cl)cc2)cc1,6,0.296722075,-0.32408,0.00043,-8.818670512,0.011700902,12.38749487 00584274_DHBD, CCOC(=O)c1ccc(Nc2c(NC(=O)C3(C=O)C(=S)N[C@@](C(=O)OC)(c4ccccc4)[C@H]3c3ccccc3)c(=O)c2=O)cc1,2,19.49672031,-0.29087,-0.0273,-7.914979918,-0.74287122,8.750872106 00584544_DHBD, CCOC(=O)c1ccc(Nc2c(NC(=O)c3ccc(OCC)cc3)c2=O)cc1,4,43.70560313,-0.28875,0.00112,-7.85729175,0.030476768,12.47798422 00584776_DHBD, CCOC(=O)c1ccc(Nc2c(NC=C(c3ccc(F)cc3)c3ccc(F)cc3)c2=O)cc1,4,50.78566693,-0.27027,0.00061,-7.354425078,0.016598954,12.41110079 00584926_DHBD, CCOC(=O)c1ccc(Nc2c(NCCN(CC)c3ccc(/N=N/c4ccc([N+](=O)[O-])cc4)cc3)c(=O)c2=O)cc1,2,18.51173742,-0.28017,-0.0441,-7.623817938,-1.20002274,6.54765312 00585111_DHBD, CCOC(=O)c1ccc(Nc2c(NCc3c(OCc4ccccc4)c(=O)cc(C)n3C)c(=S)c2=S)cc1,3,20.3568913,-0.27444,-0.02955,-7.467896616,-0.80409687,8.455798134 00585166_DHBD, CCOC(=O)c1ccc(Nc2c(NCc3ccccc3)c(=O)c2=O)cc1,2,22.70507749,-0.29219,-0.00828,-7.950898966,-0.225310392,11.24523074 00585167_DHBD, CCOC(=O)c1ccc(Nc2c(NCc3ccccc3)c(=S)c2=S)cc1,3,25.36397113,-0.27794,-0.0283,-7.563136516,-0.77008262,8.619728118 00585652_DHBD, CCOC(=O)c1ccc(Nc2c(N[C@H](CN=P(c3ccc(OC)cc3)(c3ccc(OC)cc3)c3ccc(OC)cc3)c3ccccc3)c2=O)cc1,4,15.15544406,-0.27299,0.01743,-7.428440086,0.474294702,14.61694266 00586093_DHBD, CCOC(=O)c1ccc(Nc2c(Nc3ccc(Br)cc3)c(=O)c(=O)c2=O)cc1,5,59.25010171,-0.29209,-0.05238,-7.948177826,-1.425333132,5.461780905 00586148_DHBD, CCOC(=O)c1ccc(Nc2c(Nc3ccc(C(N)=O)cc3)c2=O)cc1,4,0.126746668,-0.28387,0.00476,-7.724500118,0.129526264,12.95534834 00586174_DHBD, CCOC(=O)c1ccc(Nc2c(Nc3ccc(Cl)c(C(F)(F)F)c3)c(=O)c2=O)cc1,2,21.86236429,-0.2942,-0.02103,-8.00559388,-0.572255742,9.573144906 00586206_DHBD, CCOC(=O)c1ccc(Nc2c(Nc3ccc(I)cc3)c(=O)c2=O)cc1,2,23.22104628,-0.28661,-0.01509,-7.799059354,-0.410620026,10.35214019 00586344_DHBD, CCOC(=O)c1ccc(Nc2c(Nc3ccc4ccccc4c3-c3c(N(C)C)ccc4ccccc34)c2=O)cc1,4,1.125181182,-0.26685,0.00222,-7.26136209,0.060409308,12.62224261 00586356_DHBD, CCOC(=O)c1ccc(Nc2c(Nc3ccc4cccnc4c3O)c2=O)cc1,4,16.15457612,-0.26909,-0.00692,-7.322315626,-0.188302888,11.42358657 00586550_DHBD, CCOC(=O)c1ccc(Nc2c(Nc3ccccc3NC(=O)c3ccccc3)c(=O)c2=O)cc1,2,37.32318373,-0.28267,-0.01098,-7.691846438,-0.298781172,10.89114198 00587001_DHBD, CCOC(=O)c1ccccc1/N=N/c1ccccc1NC(=O)NC[C@@H]1CCCN1,0,48.8501886,-0.28618,-0.01126,-7.787358452,-0.306400364,10.85442166 00587051_DHBD, CCOC(=O)c1ccccc1/N=N/c1ccccc1NC(=O)N[C@@H](C(=O)N(CC)CC)C(C)(C)C,0,16.67068453,-0.28478,-0.01773,-7.749262492,-0.482458122,10.00592006 00587151_DHBD, CCOC(=O)c1ccccc1/N=N/c1ccccc1NC(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C[C@@H](C)C(=O)OCC,0,52.85947553,-0.29093,-0.01212,-7.916612602,-0.329802168,10.74163783 00587360_DHBD, CCOC(=O)c1ccccc1/N=N/c1ccccc1NC(=O)Nc1ccccc1B1OC(C)(C)C(C)(C)O1,0,24.86289057,-0.28929,-0.02041,-7.871985906,-0.555384674,9.654454178 00587563_DHBD, CCOC(=O)c1ccccc1/N=N/c1ccccc1NC(=S)NC1CCCCC1,1,24.30848359,-0.28466,-0.02116,-7.745997124,-0.575793224,9.556096188 00587826_DHBD, CCOC(=O)c1ccccc1/N=N/c1ccccc1NC(=S)Nc1c(C(C)C)cccc1C(C)C,1,36.20123747,-0.289,-0.03018,-7.8640946,-0.821240052,8.373177422 00588559_DHBD, CCOC(=O)c1ccccc1/N=N/c1ccccc1NS(=O)(=O)Nc1ccc(Cl)c(S(N)(=O)=O)c1O,6,18.78457729,-0.30027,-0.02976,-8.170767078,-0.809811264,8.428257897 00588621_DHBD, CCOC(=O)c1ccccc1/N=N/c1ccccc1NS(=O)(=O)Nc1cccc2c(OCC(C)C)cc(C(=O)NCc3ccccc3)nc12,6,34.02504887,-0.29573,-0.0163,-8.047227322,-0.44354582,10.19345597 00588663_DHBD, CCOC(=O)c1ccccc1/N=N/c1ccccc1NS(=O)(=O)Nc1nc(-c2ccccc2)cs1,6,66.74712027,-0.29506,-0.04542,-8.028995684,-1.235941788,6.374543057 00589074_DHBD, CCOC(=O)c1ccccc1/N=N/c1ccccc1Nc1c(NC(=O)c2cccc3ccccc23)c(=S)c1=S,3,18.50734316,-0.24298,-0.0704,-6.611825972,-1.91568256,3.098566255 00589275_DHBD, CCOC(=O)c1ccccc1/N=N/c1ccccc1Nc1c(NC=O)c1=O,4,65.74892284,-0.29418,-0.02407,-8.005049652,-0.654978398,9.174467185 00589360_DHBD, CCOC(=O)c1ccccc1/N=N/c1ccccc1Nc1c(NCCCCCc2cnc[nH]2)c(=O)c(=O)c1=O,5,48.88212157,-0.28237,-0.03461,-7.683683018,-0.941786554,7.792209559 00589480_DHBD, CCOC(=O)c1ccccc1/N=N/c1ccccc1Nc1c(NCCc2c[nH]c3ccccc23)c(=O)c(=O)c1=O,5,49.0585746,-0.27683,-0.03037,-7.532931862,-0.826410218,8.348260065 00590126_DHBD, CCOC(=O)c1ccccc1/N=N/c1ccccc1Nc1c(N[C@H](CCSC)P(=O)(Oc2ccccc2)Oc2ccccc2)c(=S)c1=S,3,31.42351973,-0.27632,-0.04208,-7.519054048,-1.145055712,6.812563974 00590790_DHBD, CCOC(=O)c1ccccc1/N=N/c1ccccc1Nc1c(Nc2ccc([N+](=O)[O-])cc2)c(=S)c1=S,3,54.09044938,-0.28741,-0.05236,-7.820828474,-1.424788904,5.464403785 00590808_DHBD, CCOC(=O)c1ccccc1/N=N/c1ccccc1Nc1c(Nc2ccc3c(c2)CC[C@@]32OC(=O)NC2=O)c(=O)c(=O)c1=O,5,55.1220657,-0.2874,-0.04929,-7.82055636,-1.341249906,5.867015826 00591043_DHBD, CCOC(=O)c1ccccc1/N=N/c1ccccc1Nc1c(Nc2ccccc2NS(=O)(=O)c2ccccc2)c1=O,4,37.65236066,-0.27093,-0.0428,-7.372384602,-1.16464792,6.718140303 00591735_DHBD, CCOC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1ccc(-c2cc(C)c3c(c2C)/C(=C2/c4c(C)c(-c5ccc(Nc6cc(N(C)C)ccn6)cc5)cc(C)c4C[C@H]2C)[C@H](C)C3)cc1,0,24.24494341,-0.25712,0.00945,-6.996595168,0.25714773,13.57041364 00591809_DHBD, CCOC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1ccc2cccnc2n1,0,26.94841894,-0.31439,-0.0127,-8.554992046,-0.34558478,10.66557432 00592009_DHBD, CCOC(=O)c1ccccc1S(=O)(=O)NC(=S)NC(=O)c1ccccc1Br,1,40.75814679,-0.30839,-0.01279,-8.391723646,-0.348033806,10.65377136 00592089_DHBD, CCOC(=O)c1ccccc1S(=O)(=O)NC(=S)NCCCc1c[nH]cn1,1,7.523166394,-0.29436,0.0147,-8.009947704,0.40000758,14.25891957 00592132_DHBD, CCOC(=O)c1ccccc1S(=O)(=O)NC(=S)NC[C@@]1(O)[C@H]([C@@H]2COC(C)(C)O2)O[C@H]2OC(C)(C)O[C@H]21,1,18.86800798,-0.3011,-0.00748,-8.19335254,-0.203541272,11.35014593 00592252_DHBD, CCOC(=O)c1ccccc1S(=O)(=O)NC(=S)N[C@H](C)C(=O)O,1,28.40226699,-0.33089,-0.01207,-9.003980146,-0.328441598,10.74819503 00592290_DHBD, CCOC(=O)c1ccccc1S(=O)(=O)NC(=S)N[C@H]1CCC[C@@]1(Cc1ccc(C(C)(C)C)cc1)C(=O)OC,1,44.67064975,-0.30179,-0.00278,-8.212128406,-0.075647692,11.96652267 00592480_DHBD, CCOC(=O)c1ccccc1S(=O)(=O)NC(=S)Nc1ccccc1/N=C/c1c2ccccc2cc2ccccc12,1,28.51785381,-0.27932,-0.04763,-7.600688248,-1.296078982,6.084714845 00592542_DHBD, CCOC(=O)c1ccccc1S(=O)(=O)NC(=S)Nc1nnc(-c2ccc(C(F)(F)F)cc2)s1,1,21.64916876,-0.31542,-0.02892,-8.583019788,-0.786953688,8.538418846 00593733_DHBD, CCOC(=O)c1ccccc1S(=O)(=O)Nc1c(NC2CCN(Cc3ccccc3)CC2)c(=O)c1=O,2,38.14872352,-0.30702,-0.00209,-8.354444028,-0.056871826,12.05701202 00593853_DHBD, CCOC(=O)c1ccccc1S(=O)(=O)Nc1c(NCCCN2CCCC2=O)c(=O)c1=O,2,15.61664729,-0.30341,-0.01168,-8.256210874,-0.317829152,10.79934119 00594150_DHBD, CCOC(=O)c1ccccc1S(=O)(=O)Nc1c(NCc2ccco2)c(=S)c1=S,3,4.262261441,-0.28681,-0.02301,-7.804501634,-0.626134314,9.313479811 00594466_DHBD, CCOC(=O)c1ccccc1S(=O)(=O)Nc1c(N[C@@H]2C[C@H](c3ccccc3)c3ccc(C)cc3N(CC(=O)OC(C)(C)C)C2=O)c(=S)c1=S,3,27.52212105,-0.28037,-0.01217,-7.629260218,-0.331162738,10.73508063 00594870_DHBD, CCOC(=O)c1ccccc1S(=O)(=O)Nc1c(Nc2cc(C(=O)N(C(C)C)C(C)C)cc3c(=O)c4cc(C(C)(C)C)cc(NC(C)=O)c4oc23)c(=S)c1=S,3,29.80936946,-0.2879,-0.03259,-7.83416206,-0.886819526,8.057120413 00595235_DHBD, CCOC(=O)c1ccccc1S(=O)(=O)Nc1c(Nc2ccc(OC)cc2[N+](=O)[O-])c1=O,4,41.19237299,-0.29954,-0.04782,-8.150902756,-1.301249148,6.059797487 00595489_DHBD, CCOC(=O)c1ccccc1S(=O)(=O)Nc1c(Nc2ccccc2C#Cc2ccccc2/C([O-])=C/C(=O)c2ccccc2)c(=O)c1=O,2,16.419325,-0.2909,-0.02886,-7.91579626,-0.785321004,8.546287486 00595702_DHBD, CCOC(=O)c1ccccc1S(=O)(=O)Nc1c(Nc2nnc(-c3ccc(C(F)(F)F)cc3)s2)c(=S)c1=S,3,62.09656673,-0.30092,-0.04525,-8.188454488,-1.23131585,6.396837534 00595948_DHBD, CCOC(=O)c1cnn(C)c1S(=O)(=O)NC(=O)NCCc1c[nH]c2ccccc12,0,50.29312463,-0.27816,0.00835,-7.569123024,0.22721519,13.42615525 00596184_DHBD, CCOC(=O)c1cnn(C)c1S(=O)(=O)NC(=O)Nc1cc(C)c(O)cc1C(C)C,0,36.80662184,-0.29195,0.00361,-7.94436823,0.098233154,12.80453275 00596291_DHBD, CCOC(=O)c1cnn(C)c1S(=O)(=O)NC(=O)Nc1cccc(/N=N/c2cc(C(=O)N3CCCC3)cc(C(=O)N3CCCC3)c2)c1,0,8.526225962,-0.30962,-0.03195,-8.425193668,-0.86940423,8.141052565 00596392_DHBD, CCOC(=O)c1cnn(C)c1S(=O)(=O)NC(=O)Nc1sc2c(c1C(=O)OCC)CCC2,0,4.414521176,-0.28955,0.00469,-7.87906087,0.127621466,12.94616826 00596501_DHBD, CCOC(=O)c1cnn(C)c1S(=O)(=O)NC(=S)NC(=O)c1sc(N)c(C(=O)OCC)c1-c1cccc([N+](=O)[O-])c1,1,12.40524675,-0.29578,-0.03131,-8.048587892,-0.851988934,8.224984717 00596731_DHBD, CCOC(=O)c1cnn(C)c1S(=O)(=O)NC(=S)N[C@H](C)C(C)(C)C,1,54.76362453,-0.30125,0.00569,-8.19743425,0.154832866,13.07731225 00596768_DHBD, CCOC(=O)c1cnn(C)c1S(=O)(=O)NC(=S)N[C@H]1CCCc2ccccc21,1,45.62841133,-0.30951,0.00397,-8.422200414,0.108029258,12.85174459 00596866_DHBD, CCOC(=O)c1cnn(C)c1S(=O)(=O)NC(=S)Nc1ccc(C(=O)C(F)(F)F)cc1,1,19.48063263,-0.3211,-0.04651,-8.73758054,-1.265602214,6.23159611 00596926_DHBD, CCOC(=O)c1cnn(C)c1S(=O)(=O)NC(=S)Nc1ccc2cccnc2n1,1,30.15384878,-0.30099,-0.0205,-8.190359286,-0.5578337,9.642651219 00596933_DHBD, CCOC(=O)c1cnn(C)c1S(=O)(=O)NC(=S)Nc1cccc(C)c1C,1,52.63940637,-0.30472,0.00029,-8.291857808,0.007891306,12.36913471 00597099_DHBD, CCOC(=O)c1cnn(C)c1S(=O)(=O)NS(=O)(=O)NC(=O)c1cc2ccccc2oc1=O,6,27.27084959,-0.3442,-0.05455,-9.36616388,-1.48438187,5.177198453 00598126_DHBD, CCOC(=O)c1cnn(C)c1S(=O)(=O)Nc1c(NC(C)(C)CC(C)=O)c(=O)c(=O)c1=O,5,41.01462311,-0.31046,-0.04736,-8.448051244,-1.288731904,6.120123721 00598234_DHBD, CCOC(=O)c1cnn(C)c1S(=O)(=O)Nc1c(NCC(=O)N(CC)CC)c(=O)c(=O)c1=O,5,36.2223359,-0.30899,-0.04396,-8.408050486,-1.196213144,6.566013278 00598520_DHBD, CCOC(=O)c1cnn(C)c1S(=O)(=O)Nc1c(NC[C@@H]2CCCN2)c(=S)c1=S,3,17.13701931,-0.29398,-0.0402,-7.999607372,-1.09389828,7.05911467 00599372_DHBD, CCOC(=O)c1cnn(C)c1S(=O)(=O)Nc1c(Nc2cc(C(C)(C)C)nn2C)c(=S)c1=S,3,49.30182671,-0.29829,-0.03372,-8.116888506,-0.917568408,7.908927708 00599451_DHBD, CCOC(=O)c1cnn(C)c1S(=O)(=O)Nc1c(Nc2cc(F)c(F)c(F)c2F)c(=O)c1=O,2,165.8251767,-0.30831,-0.03056,-8.389546734,-0.831580384,8.323342707 00599605_DHBD, CCOC(=O)c1cnn(C)c1S(=O)(=O)Nc1c(Nc2ccc(C)cc2O)c1=O,4,31.47747385,-0.2829,0.00118,-7.69810506,0.032109452,12.48585286 00599815_DHBD, CCOC(=O)c1cnn(C)c1S(=O)(=O)Nc1c(Nc2cccc(/N=N/c3cccc([N+](=O)[O-])c3)c2)c(=O)c1=O,2,50.8035704,-0.31452,-0.04987,-8.558529528,-1.357032518,5.790952313 00600658_DHBD, CCOC(=O)c1sc(NC(=O)Nc2cc(Cl)c(F)c(Cl)c2F)nc1C(C)(C)C,0,0.559272714,-0.30686,-0.00275,-8.350090204,-0.07483135,11.97045699 00601127_DHBD, CCOC(=O)c1sc(NC(=S)N[C@@H](C)c2cccc(Cl)c2)nc1C(C)(C)C,1,44.30451191,-0.29777,-0.00334,-8.102738578,-0.090886076,11.89308204 00601190_DHBD, CCOC(=O)c1sc(NC(=S)N[C@H](C(=O)O)C(C)C)nc1C(C)(C)C,1,43.90884972,-0.30014,-0.00515,-8.167229596,-0.14013871,11.65571142 00601342_DHBD, CCOC(=O)c1sc(NC(=S)Nc2ccc(C/C=N\OC(C)(C)C)cc2)nc1C(C)(C)C,1,25.54160941,-0.29607,-0.00403,-8.056479198,-0.109661942,11.80259269 00601429_DHBD, CCOC(=O)c1sc(NC(=S)Nc2ccccc2C#Cc2cc([N+](=O)[O-])ccc2O)nc1C(C)(C)C,1,39.21479963,-0.29741,-0.03639,-8.092942474,-0.990222846,7.558773262 00601653_DHBD, CCOC(=O)c1sc(NS(=O)(=O)NCCC(N)=O)nc1C(C)(C)C,6,0.816780771,-0.32199,-0.01463,-8.761798686,-0.398102782,10.41246642 00602045_DHBD, CCOC(=O)c1sc(NS(=O)(=O)Nc2cccc3c(OCC(C)C)cc(C(=O)Nc4ccccc4-c4c(F)c(F)c(F)c(F)c4F)nc23)nc1C(C)(C)C,6,61.88979914,-0.30199,-0.02407,-8.217570686,-0.654978398,9.174467185 00602178_DHBD, CCOC(=O)c1sc(Nc2c(NC(=O)C(Cl)(Cl)Cl)c(=O)c2=O)nc1C(C)(C)C,2,44.83567741,-0.31254,-0.03074,-8.504650956,-0.836478436,8.29973679 00602355_DHBD, CCOC(=O)c1sc(Nc2c(NC(=O)[C@H]3SC(N)=C(C#N)[C@@H]3c3ccc(Cl)cc3)c(=S)c2=S)nc1C(C)(C)C,3,42.7405449,-0.29689,-0.04543,-8.078792546,-1.236213902,6.373231617 00602776_DHBD, CCOC(=O)c1sc(Nc2c(NCCCC(=O)c3cccc(C)c3)c2=O)nc1C(C)(C)C,4,10.92586165,-0.28216,-0.00611,-7.677968624,-0.166261654,11.5298132 00602796_DHBD, CCOC(=O)c1sc(Nc2c(NCCCN3CCCC[C@H]3C)c2=O)nc1C(C)(C)C,4,13.12862856,-0.27981,-0.00233,-7.614021834,-0.063402562,12.02553747 00602807_DHBD, CCOC(=O)c1sc(Nc2c(NCCCP(C)(C)=O)c(=S)c2=S)nc1C(C)(C)C,3,19.73975149,-0.28168,-0.04022,-7.664907152,-1.094442508,7.05649179 00602899_DHBD, CCOC(=O)c1sc(Nc2c(NCCSCc3ccccn3)c(=S)c2=S)nc1C(C)(C)C,3,13.36070098,-0.27594,-0.03454,-7.508713716,-0.939881756,7.801389638 00603201_DHBD, CCOC(=O)c1sc(Nc2c(N[C@@H](C)c3ccc(Br)cc3)c(=O)c(=O)c2=O)nc1C(C)(C)C,5,64.69300458,-0.30257,-0.05208,-8.233353298,-1.417169712,5.501124101 00603708_DHBD, CCOC(=O)c1sc(Nc2c(Nc3c(-c4ccccc4)nc(-c4ccccc4)nc3-c3ccccc3)c2=O)nc1C(C)(C)C,4,15.85359525,-0.27287,-0.01139,-7.425174718,-0.309937846,10.83737294 00603750_DHBD, CCOC(=O)c1sc(Nc2c(Nc3c(F)c(F)cc(F)c3F)c(=O)c2=O)nc1C(C)(C)C,2,55.21454491,-0.29997,-0.02461,-8.162603658,-0.669672554,9.103649431 00603984_DHBD, CCOC(=O)c1sc(Nc2c(Nc3ccc(/C=[N+](\[O-])C(C)(C)C)cc3)c2=O)nc1C(C)(C)C,4,1.582975777,-0.27151,-0.00364,-7.388167214,-0.099049496,11.85373884 00604060_DHBD, CCOC(=O)c1sc(Nc2c(Nc3ccc(C)cc3C(=O)O)c2=O)nc1C(C)(C)C,4,84.06414877,-0.28434,-0.00891,-7.737289476,-0.242453574,11.16261003 00604231_DHBD, CCOC(=O)c1sc(Nc2c(Nc3ccc4cc5ccccc5cc4c3)c(=S)c2=S)nc1C(C)(C)C,3,46.14663185,-0.26839,-0.03445,-7.303267646,-0.93743273,7.813192597 00604468_DHBD, CCOC(=O)c1sc(Nc2c(Nc3ccccn3)c2=O)nc1C(C)(C)C,4,81.95793736,-0.29179,-0.00927,-7.940014406,-0.252249678,11.1153982 00604532_DHBD, CCOC(=O)c1sc(Nc2c(Nc3nc(C)cs3)c2=O)nc1C(C)(C)C,4,0.313695945,-0.28419,-0.00123,-7.733207766,-0.033470022,12.16979585 00604537_DHBD, CCOC(=O)c1sc(Nc2c(Nc3nc(C)nc(OC)n3)c(=O)c(=O)c2=O)nc1C(C)(C)C,5,56.87886585,-0.30221,-0.05787,-8.223557194,-1.574723718,4.741800415 00604551_DHBD, CCOC(=O)c1sc(Nc2c(Nc3nc(OC)cc(OC)n3)c(=S)c2=S)nc1C(C)(C)C,3,10.1706983,-0.27926,-0.03007,-7.599055564,-0.818246798,8.387603261 00604703_DHBD, CCOC(CNC(=O)NC(=O)CCCCl)OCC,0,37.1089302,-0.33784,0.05746,-9.193099376,1.563567044,19.86663647 00604788_DHBD, CCOC(CNC(=O)NC(C)(C)C(=O)O)OCC,0,0.009884485,-0.32441,0.06386,-8.827650274,1.737720004,20.70595798 00604959_DHBD, CCOC(CNC(=O)N[C@@H](Cc1ccccc1)c1ccccc1)OCC,0,44.45829397,-0.31421,0.04366,-8.550093994,1.188049724,18.05684944 00604998_DHBD, CCOC(CNC(=O)N[C@H](C(=O)N1CCC[C@@H]1C(c1ccccc1)c1ccccc1)C(C)(C)C)OCC,0,10.49820723,-0.30716,0.04428,-8.358253624,1.204920792,18.13815871 00605042_DHBD, CCOC(CNC(=O)N[C@H]1CCCC[C@H]1NS(=O)C(C)(C)C)OCC,0,5.772600879,-0.29801,0.08851,-8.109269314,2.408481014,23.93865727 00605084_DHBD, CCOC(CNC(=O)Nc1cc(-c2ccccn2)cc(-c2ccccn2)c1)OCC,0,24.55880916,-0.28951,0.00683,-7.877972414,0.185853862,13.22681639 00605201_DHBD, CCOC(CNC(=O)Nc1ccc2cccnc2n1)OCC,0,50.42678285,-0.30186,-0.00316,-8.214033204,-0.085988024,11.91668796 00605259_DHBD, CCOC(CNC(=O)Nc1nc(-c2ccccc2)cs1)OCC,0,48.197309,-0.2849,0.0197,-7.75252786,0.53606458,14.91463951 00605296_DHBD, CCOC(CNC(=O)Nc1nnc(-c2ccncc2)s1)OCC,0,21.85146745,-0.31129,-0.01105,-8.470636706,-0.30068597,10.8819619 00605674_DHBD, CCOC(CNC(=S)N[C@H]1C[C@H](N2CCCCCC2)c2ccccc2N(C)C1=O)OCC,1,21.74886485,-0.28716,0.03809,-7.814025624,1.036482226,17.32637743 00605921_DHBD, CCOC(CNC(=S)Nc1nnc(/C=C/c2ccccc2)s1)OCC,1,37.43287966,-0.28483,-0.0246,-7.750623062,-0.66940044,9.104960871 00605994_DHBD, CCOC(CNS(=O)(=O)NC(=O)c1cc(OC)c(OC)c(OC)c1)OCC,6,98.2970338,-0.3091,0.00686,-8.41104374,0.186670204,13.23075071 00606856_DHBD, CCOC(CNc1c(NC(=O)c2ccc(Cl)cc2Cl)c1=O)OCC,4,22.38664048,-0.30069,-0.00276,-8.182195866,-0.075103464,11.96914555 00607535_DHBD, CCOC(CNc1c(NS(=O)(=O)c2ccc(/N=N/c3ccc(N(CC)CC)cc3)cc2)c(=S)c1=S)OCC,3,0.467852565,-0.28113,-0.0362,-7.649940882,-0.98505268,7.583690619 00607564_DHBD, CCOC(CNc1c(NS(=O)(=O)c2cnccc2Nc2cccc(C)c2)c1=O)OCC,4,33.2172845,-0.29409,-0.00252,-8.002600626,-0.068572728,12.00062011 00607755_DHBD, CCOC(CNc1c(N[C@@H]2CCCC[C@H]2P(c2ccccc2)c2ccccc2)c(=S)c1=S)OCC,3,20.955827,-0.27124,-0.01039,-7.380820136,-0.282726446,10.96851693 00608048_DHBD, CCOC(CNc1c(N[C@H]2[C@H]3C[C@@H]4C[C@H](C3)C[C@H]2C4)c1=O)OCC,4,56.49265237,-0.26291,0.08844,-7.154149174,2.406576216,23.92947719 00608108_DHBD, CCOC(CNc1c(Nc2c(C)n(C)n(-c3ccccc3)c2=O)c1=O)OCC,4,25.54550947,-0.27219,0.02665,-7.406670966,0.72518381,15.82609022 00608235_DHBD, CCOC(CNc1c(Nc2cc(C)cc(C)n2)c(=S)c1=S)OCC,3,23.56047393,-0.27085,-0.01394,-7.37020769,-0.379326916,10.50295578 00608326_DHBD, CCOC(CNc1c(Nc2cc3ccc(O)cc3oc2=O)c(=O)c1=O)OCC,2,8.27034749,-0.2781,-0.03375,-7.56749034,-0.91838475,7.904993388 00608377_DHBD, CCOC(CNc1c(Nc2ccc(Br)cc2)c(=O)c(=O)c1=O)OCC,5,41.1050132,-0.29493,-0.04411,-8.025458202,-1.200294854,6.54634168 00608488_DHBD, CCOC(CNc1c(Nc2ccc(I)cc2)c1=O)OCC,4,0.691257241,-0.28054,0.02152,-7.633886156,0.585589328,15.15332156 00608825_DHBD, CCOC(CNc1c(Nc2ccccc2NS(=O)(=O)c2ccccc2)c(=O)c(=O)c1=O)OCC,5,36.14887877,-0.28689,-0.02609,-7.806678546,-0.709945426,8.90955633 00609171_DHBD, CCOCCOC(=O)C(C#N)=CNC(=O)NC(CO)CO,0,61.07353469,-0.33369,-0.00776,-9.080172066,-0.211160464,11.31342562 00609244_DHBD, CCOCCOC(=O)C(C#N)=CNC(=O)NCCSCc1ccc(CN(C)C)o1,0,34.58842585,-0.30618,0.00084,-8.331586452,0.022857576,12.44126391 00609453_DHBD, CCOCCOC(=O)C(C#N)=CNC(=O)Nc1c(C)cccc1C,0,34.65965977,-0.3193,-0.00403,-8.68860002,-0.109661942,11.80259269 00609575_DHBD, CCOCCOC(=O)C(C#N)=CNC(=O)Nc1ccc([N+](=O)[O-])c[n+]1[O-],0,0.095502822,-0.33247,-0.0591,-9.046974158,-1.60819374,4.580493311 00609927_DHBD, CCOCCOC(=O)C(C#N)=CNC(=S)NCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1,1,3.205980717,-0.30818,-0.01646,-8.386009252,-0.447899644,10.17247293 00610005_DHBD, CCOCCOC(=O)C(C#N)=CNC(=S)N[C@@H]1CCCC[C@H]1N(C)C,1,33.91899772,-0.30037,-0.01591,-8.173488218,-0.432933374,10.24460212 00610034_DHBD, CCOCCOC(=O)C(C#N)=CNC(=S)N[C@H](C(=O)NC(C)C)C(C)(C)C,1,29.80049366,-0.31658,-0.03143,-8.614585012,-0.855254302,8.209247438 00610288_DHBD, CCOCCOC(=O)C(C#N)=CNC(=S)Nc1ccccc1NC(=O)c1cccc(N)c1,1,59.82753838,-0.30142,-0.02195,-8.202060188,-0.59729023,9.452492438 00610425_DHBD, CCOCCOC(=O)C(C#N)=CNS(=O)(=O)NC(=O)c1ccc(CCl)cc1,6,22.07504999,-0.33904,-0.02856,-9.225753056,-0.777157584,8.585630682 00610649_DHBD, CCOCCOC(=O)C(C#N)=CNS(=O)(=O)N[C@@H]1C(=O)N(C[C@]23C[C@H]4C[C@H](C[C@H](C4)C2)C3)c2ccccc2N(c2ccccc2)C1=O,6,9.515731607,-0.31713,-0.00825,-8.629551282,-0.22449405,11.24916506 00610715_DHBD, CCOCCOC(=O)C(C#N)=CNS(=O)(=O)N[C@H](C[C@@](O)(C[C@@H](O)c1ccccc1)c1ccccc1)c1ccccc1,6,8.386091952,-0.31482,-0.00079,-8.566692948,-0.021497006,12.22749921 00610923_DHBD, CCOCCOC(=O)C(C#N)=CNS(=O)(=O)Nc1ccccc1/N=C/c1ccc([N+](=O)[O-])cc1,6,27.74149904,-0.31467,-0.0488,-8.562611238,-1.32791632,5.93127638 00611005_DHBD, CCOCCOC(=O)C(C#N)=CNc1c(N/C(=N/c2ccc(C)cc2)c2ccccc2)c(=S)c1=S,3,66.56502479,-0.28736,-0.03903,-7.819467904,-1.062060942,7.212553135 00611829_DHBD, CCOCCOC(=O)C(C#N)=CNc1c(NCCc2cccs2)c(=S)c1=S,3,6.890712835,-0.2949,-0.0523,-8.02464186,-1.42315622,5.472272424 00612395_DHBD, CCOCCOC(=O)C(C#N)=CNc1c(N[C@H](C)c2ccc(C)cc2)c(=O)c(=O)c1=O,5,63.69250954,-0.30931,-0.06483,-8.416758134,-1.764115062,3.829038264 00612615_DHBD, CCOCCOC(=O)C(C#N)=CNc1c(Nc2c(C)cccc2C(C)C)c(=O)c(=O)c1=O,5,88.35164375,-0.30714,-0.0612,-8.357709396,-1.66533768,4.305090938 00613851_DHBD, CCOP(=O)(OCC)[C@H](NC(=O)NS(=O)c1c(C(C)C)cc(C(C)C)cc1C(C)C)c1ccccc1,0,0.397260263,-0.31936,0.02388,-8.690232704,0.649808232,15.46282137 00614016_DHBD, CCOP(=O)(OCC)[C@H](NC(=O)Nc1cc(C)c2c(c1C)/C(=C1\c3ccccc3-c3ccc(N(C)C)cc31)[C@H](C)CS2)c1ccccc1,0,29.74120793,-0.2532,0.00157,-6.88992648,0.042721898,12.53699902 00614029_DHBD, CCOP(=O)(OCC)[C@H](NC(=O)Nc1cc(Cl)ccc1Cl)c1ccccc1,0,18.5569601,-0.30794,0.0321,-8.379478516,0.87348594,16.54082495 00614104_DHBD, CCOP(=O)(OCC)[C@H](NC(=O)Nc1ccc([N+](=O)[O-])cn1)c1ccccc1,0,1.691296191,-0.32945,-0.02959,-8.96479573,-0.805185326,8.450552375 00614113_DHBD, CCOP(=O)(OCC)[C@H](NC(=O)Nc1ccc2ccccc2c1-c1c(N(CC)CC)ccc2ccccc12)c1ccccc1,0,12.42309809,-0.26306,0.00924,-7.158230884,0.251433336,13.5428734 00614481_DHBD, CCOP(=O)(OCC)[C@H](NC(=S)N[C@@H](C)[C@H](OC)c1ccccc1)c1ccccc1,1,22.70236696,-0.28673,0.0451,-7.802324722,1.22723414,18.24569678 00615654_DHBD, CCOP(=O)(OCC)[C@H](Nc1c(NC(=O)[C@@H]2SC(N)=C(C#N)[C@H]2c2cccs2)c(=O)c(=O)c1=O)c1ccccc1,5,92.61555446,-0.31061,-0.05677,-8.452132954,-1.544791178,4.886058801 00615908_DHBD, CCOP(=O)(OCC)[C@H](Nc1c(NC(C)(C)CC(C)=O)c(=S)c1=S)c1ccccc1,3,3.350509488,-0.27315,-0.01124,-7.43279391,-0.305856136,10.85704454 00616074_DHBD, CCOP(=O)(OCC)[C@H](Nc1c(NCCC(N)=O)c(=O)c(=O)c1=O)c1ccccc1,5,38.14532204,-0.28599,-0.02627,-7.782188286,-0.714843478,8.885950413 00616286_DHBD, CCOP(=O)(OCC)[C@H](Nc1c(NC[C@@H]2CCCCC2=O)c(=O)c(=O)c1=O)c1ccccc1,5,38.45793598,-0.28404,-0.02455,-7.729126056,-0.66803987,9.111518071 00616804_DHBD, CCOP(=O)(OCC)[C@H](Nc1c(N[C@H](CC(=O)OC)C(=O)OC)c(=S)c1=S)c1ccccc1,3,31.54927872,-0.27153,-0.01154,-7.388711442,-0.314019556,10.81770134 00617153_DHBD, CCOP(=O)(OCC)[C@H](Nc1c(Nc2cc(C)n(C(=O)Nc3ccc(C)cc3)n2)c1=O)c1ccccc1,4,31.35545483,-0.28697,0.0082,-7.808855458,0.22313348,13.40648365 00617289_DHBD, CCOP(=O)(OCC)[C@H](Nc1c(Nc2ccc(C#N)cc2)c1=O)c1ccccc1,4,23.15228943,-0.28937,-0.00004,-7.874162818,-0.001088456,12.3258572 00617407_DHBD, CCOP(=O)(OCC)[C@H](Nc1c(Nc2ccc(NC(=O)c3ccc(F)cc3)cc2)c(=O)c1=O)c1ccccc1,2,16.97083437,-0.28782,-0.01242,-7.831985148,-0.337965588,10.70229464 00617418_DHBD, CCOP(=O)(OCC)[C@H](Nc1c(Nc2ccc(O)cc2)c(=O)c(=O)c1=O)c1ccccc1,5,76.79069974,-0.28393,-0.037,-7.726132802,-1.0068218,7.478775429 00617574_DHBD, CCOP(=O)(OCC)[C@H](Nc1c(Nc2cccc(Cl)c2Cl)c(=O)c(=O)c1=O)c1ccccc1,5,64.18505741,-0.29381,-0.04246,-7.994981434,-1.155396044,6.762729259 00618176_DHBD, CCO[C@@H]1C/C(=C/c2ccc(NC(=O)NCc3ccc4ccc5cccc6ccc3c4c56)cc2)CO1,0,27.87486611,-0.26784,-0.01167,-7.288301376,-0.317557038,10.80065263 00618276_DHBD, CCO[C@@H]1C/C(=C/c2ccc(NC(=O)N[C@H](C)NC(=O)[C@@H]3CCCN3C(=O)OC(C)(C)C)cc2)CO1,0,24.23459748,-0.27965,0.02133,-7.60966801,0.580419162,15.12840421 00619403_DHBD, CCO[C@@H]1C/C(=C/c2ccc(NS(=O)(=O)NC[C@@H]3C[C@@H]4C[C@H]3[C@H]3[C@H]5C=C[C@H](C5)[C@@H]43)cc2)CO1,6,23.76725766,-0.30099,0.01314,-8.190359286,0.357557796,14.05433495 00620085_DHBD, CCO[C@@H]1C/C(=C/c2ccc(Nc3c(NC(=O)c4ccc(-c5ccc(Cl)cc5C(F)(F)F)o4)c(=S)c3=S)cc2)CO1,3,47.60281654,-0.27966,-0.03929,-7.609940124,-1.069135906,7.178455699 00620489_DHBD, CCO[C@@H]1C/C(=C/c2ccc(Nc3c(NCCC[Si](OCC)(OCC)OCC)c(=S)c3=S)cc2)CO1,3,21.42640939,-0.27322,-0.02407,-7.434698708,-0.654978398,9.174467185 00620507_DHBD, CCO[C@@H]1C/C(=C/c2ccc(Nc3c(NCCN(Cc4ccccn4)Cc4ccccn4)c(=O)c(=O)c3=O)cc2)CO1,5,45.29566313,-0.27181,-0.03973,-7.396330634,-1.081108922,7.120752344 00620552_DHBD, CCO[C@@H]1C/C(=C/c2ccc(Nc3c(NCCSCc4[nH]cnc4Br)c(=O)c3=O)cc2)CO1,2,12.84949964,-0.26764,0.00495,-7.282859096,0.13469643,12.98026569 00620571_DHBD, CCO[C@@H]1C/C(=C/c2ccc(Nc3c(NCCc4c[nH]cn4)c(=O)c(=O)c3=O)cc2)CO1,5,35.71068194,-0.27937,-0.03807,-7.602048818,-1.035937998,7.338451363 00621364_DHBD, CCO[C@@H]1C/C(=C/c2ccc(Nc3c(Nc4c(C)n(C)n(-c5ccccc5)c4=O)c(=O)c3=O)cc2)CO1,2,33.41660383,-0.26738,0.00168,-7.275784132,0.045715152,12.55142486 00621512_DHBD, CCO[C@@H]1C/C(=C/c2ccc(Nc3c(Nc4cc(CN5CCCC5)c(O)c(CN5CCCC5)c4)c(=O)c3=O)cc2)CO1,2,24.34877203,-0.26161,0.001,-7.118774354,0.0272114,12.46224695 00621712_DHBD, CCO[C@@H]1C/C(=C/c2ccc(Nc3c(Nc4ccc(Cl)c(C(F)(F)F)c4)c(=O)c3=O)cc2)CO1,2,52.44735809,-0.2798,-0.00792,-7.61374972,-0.215514288,11.29244258 00621727_DHBD, CCO[C@@H]1C/C(=C/c2ccc(Nc3c(Nc4ccc(Cl)cn4)c(=O)c(=O)c3=O)cc2)CO1,5,61.24131623,-0.27785,-0.04232,-7.56068749,-1.151586448,6.781089417 00621743_DHBD, CCO[C@@H]1C/C(=C/c2ccc(Nc3c(Nc4ccc(I)cc4)c(=O)c(=O)c3=O)cc2)CO1,5,35.45682283,-0.28284,-0.04525,-7.696472376,-1.23131585,6.396837534 00621953_DHBD, CCO[C@@H]1C/C(=C/c2ccc(Nc3c(Nc4cccc5c(C)c(C)[nH]c45)c(=S)c3=S)cc2)CO1,3,32.2918944,-0.26557,-0.02054,-7.226531498,-0.558922156,9.63740546 00621994_DHBD, CCO[C@@H]1C/C(=C/c2ccc(Nc3c(Nc4ccccc4)c3=O)cc2)CO1,4,0.132152908,-0.26345,0.0229,-7.16884333,0.62314106,15.33430027 00622001_DHBD, CCO[C@@H]1C/C(=C/c2ccc(Nc3c(Nc4ccccc4-c4ccccc4)c(=S)c3=S)cc2)CO1,3,41.97411963,-0.26618,-0.01606,-7.243130452,-0.437015084,10.22493052 00622168_DHBD, CCO[C@@H]1C/C(=C/c2ccc(Nc3c(Nc4nc(C)nc(OC)n4)c(=O)c3=O)cc2)CO1,2,34.44686555,-0.27859,-0.00955,-7.580823926,-0.25986887,11.07867788 00622236_DHBD, CCO[C@@H]1C/C(=C/c2ccc(Nc3c(Nc4nccc(OC)n4)c(=O)c3=O)cc2)CO1,2,32.87063873,-0.27346,-0.00402,-7.441229444,-0.109389828,11.80390413 00622512_DHBD, CCO[Si](CCCNC(=O)NC[C@@H](O)c1ccccc1)(OCC)OCC,0,7.956054151,-0.321,0.0399,-8.7348594,1.08573486,17.56374805 00622557_DHBD, CCO[Si](CCCNC(=O)NS(=O)(=O)c1ccccc1Cl)(OCC)OCC,0,40.20373994,-0.34111,0.00952,-9.282080654,0.259052528,13.57959372 00622719_DHBD, CCO[Si](CCCNC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccn1)(OCC)OCC,0,6.186242082,-0.28432,0.01735,-7.736745248,0.47211779,14.60645114 00623026_DHBD, CCO[Si](CCCNC(=S)NC(=O)c1cccs1)(OCC)OCC,1,46.56741759,-0.28888,-0.00417,-7.860829232,-0.113471538,11.78423253 00623195_DHBD, CCO[Si](CCCNC(=S)N[C@@H](CC(C)C)C(=O)OC)(OCC)OCC,1,33.53077628,-0.29305,0.05137,-7.97430077,1.397849618,19.06796958 00623542_DHBD, CCO[Si](CCCNC(=S)Nc1nnc(-c2ccncc2)s1)(OCC)OCC,1,9.870415783,-0.30729,-0.01307,-8.361791106,-0.355652998,10.61705104 00623591_DHBD, CCO[Si](CCCNS(=O)(=O)NC(=O)OCc1ccccc1)(OCC)OCC,6,32.88378041,-0.34642,0.02509,-9.426573188,0.682734026,15.6215056 00623734_DHBD, CCO[Si](CCCNS(=O)(=O)NCCO[Si](C(C)C)(C(C)C)C(C)C)(OCC)OCC,6,35.98087231,-0.33352,0.08255,-9.075546128,2.24630107,23.15703911 00623837_DHBD, CCO[Si](CCCNS(=O)(=O)N[C@@H]1C(=O)N(C[C@]23C[C@H]4C[C@H](C[C@H](C4)C2)C3)c2ccccc2N(c2ccccc2)C1=O)(OCC)OCC,6,7.99828946,-0.31342,0.01188,-8.528596988,0.323271432,13.88909353 00623880_DHBD, CCO[Si](CCCNS(=O)(=O)N[C@H](C)CC)(OCC)OCC,6,59.77449611,-0.33679,0.08469,-9.164527406,2.304533466,23.43768724 00623897_DHBD, CCO[Si](CCCNS(=O)(=O)N[C@H](CN=P(c1ccc(OC)cc1)(c1ccc(OC)cc1)c1ccc(OC)cc1)c1ccccc1)(OCC)OCC,6,68.76371331,-0.28092,0.02904,-7.644226488,0.790219056,16.13952435 00624323_DHBD, CCO[Si](CCCNc1c(NC(=O)OC)c(=S)c1=S)(OCC)OCC,3,4.286776143,-0.28276,-0.02518,-7.694295464,-0.685183052,9.028897359 00624497_DHBD, CCO[Si](CCCNc1c(NC(=O)c2cccc(C(F)(F)F)c2)c(=O)c(=O)c1=O)(OCC)OCC,5,64.2025416,-0.31074,-0.05049,-8.455670436,-1.373903586,5.709643041 00624594_DHBD, CCO[Si](CCCNc1c(NC(=S)c2ccccc2)c(=O)c1=O)(OCC)OCC,2,25.99952584,-0.29689,-0.02992,-8.078792546,-0.814165088,8.407274859 00624919_DHBD, CCO[Si](CCCNc1c(NCCSCc2ccc(CN(C)C)o2)c(=S)c1=S)(OCC)OCC,3,4.201396916,-0.26877,-0.00564,-7.313607978,-0.153472296,11.59145087 00624973_DHBD, CCO[Si](CCCNc1c(NCN2CCCCC2)c(=O)c(=O)c1=O)(OCC)OCC,5,28.37341998,-0.28195,-0.02161,-7.67225423,-0.588038354,9.497081393 00625201_DHBD, CCO[Si](CCCNc1c(N[C@@H](C(C)(C)C)P(=O)(Oc2ccccc2)Oc2ccccc2)c(=O)c(=O)c1=O)(OCC)OCC,5,21.90131271,-0.28735,-0.02736,-7.81919579,-0.744503904,8.743003467 00625203_DHBD, CCO[Si](CCCNc1c(N[C@@H](C(C)(C)C)P(=O)(Oc2ccccc2)Oc2ccccc2)c(=S)c1=S)(OCC)OCC,3,7.634466332,-0.26847,-0.00502,-7.305444558,-0.136601228,11.67276014 00625392_DHBD, CCO[Si](CCCNc1c(N[C@@H]2CCc3ccccc32)c1=O)(OCC)OCC,4,38.06607677,-0.27151,0.04226,-7.388167214,1.149953764,17.87324786 00626320_DHBD, CCO[Si](CCCNc1c(Nc2cccc3c(OCC(C)C)cc(C(=O)Nc4ccccc4-c4c(F)c(F)c(F)c(F)c4F)nc23)c1=O)(OCC)OCC,4,7.177631681,-0.27516,-0.00593,-7.487488824,-0.161363602,11.55341911 00626398_DHBD, CCO[Si](CCCNc1c(Nc2ccccc2C#CC#C[Si](C)(C)C)c(=O)c1=O)(OCC)OCC,2,48.08396989,-0.2847,-0.02062,-7.74708558,-0.561099068,9.626913941 00626422_DHBD, CCO[Si](CCCNc1c(Nc2ccccc2C(=O)NCCN2C(=O)c3cccc4cccc(c34)C2=O)c(=O)c1=O)(OCC)OCC,2,52.97028143,-0.27571,-0.03534,-7.502455094,-0.961650876,7.696474448 00626559_DHBD, CCO[Si](CCCNc1c(Nc2nc3ccccc3s2)c(=S)c1=S)(OCC)OCC,3,8.554372213,-0.27443,-0.03002,-7.467624502,-0.816886228,8.39416046 00627439_DHBD, CCOc1ccc(C(=O)NC(=O)Nc2c(C)cccc2C)cc1Cl,0,47.13362683,-0.30919,0.00803,-8.413492766,0.218507542,13.38418918 00627444_DHBD, CCOc1ccc(C(=O)NC(=O)Nc2c(Cl)c(Cl)cc(Cl)c2Cl)cc1,0,49.42306125,-0.31645,0.00568,-8.61104753,0.154560752,13.07600081 00627628_DHBD, CCOc1ccc(C(=O)NC(=O)Nc2ccc(F)cc2)cc1,0,36.87687843,-0.30158,0.01044,-8.206414012,0.284087016,13.70024618 00627917_DHBD, CCOc1ccc(C(=O)NC(=S)N/C(=N/c2ccccc2)c2ccccc2)cc1Cl,1,26.5649589,-0.29711,-0.01857,-8.084779054,-0.505315698,9.895759115 00628582_DHBD, CCOc1ccc(C(=O)NC(=S)N[C@H](C)c2ccc(C)cc2)cc1Cl,1,29.57351842,-0.29189,-0.0028,-7.942735546,-0.07619192,11.96389979 00628583_DHBD, CCOc1ccc(C(=O)NC(=S)N[C@H](C)c2cccc3ccccc23)cc1,1,45.80493829,-0.2836,0.00882,-7.71715304,0.240004548,13.48779293 00628847_DHBD, CCOc1ccc(C(=O)NC(=S)Nc2ccc(C(C)=O)cc2)cc1,1,51.92884364,-0.29882,-0.01578,-8.131310548,-0.429395892,10.26165084 00628900_DHBD, CCOc1ccc(C(=O)NC(=S)Nc2ccc(O)cc2)cc1Cl,1,50.75752501,-0.28486,-0.00242,-7.751439404,-0.065851588,12.01373451 00628917_DHBD, CCOc1ccc(C(=O)NC(=S)Nc2ccc(Oc3ccnc(C(=O)NC)c3)cc2F)cc1,1,38.07572597,-0.29845,-0.00518,-8.12124233,-0.140955052,11.6517771 00629394_DHBD, CCOc1ccc(C(=O)NS(=O)(=O)NC(CC)(CC)CC)cc1,6,19.16963082,-0.31496,0.01569,-8.570502544,0.426946866,14.38875212 00629808_DHBD, CCOc1ccc(C(=O)NS(=O)(=O)N[C@H](C(=O)NC)C(C)(C)C)cc1,6,38.63489611,-0.31849,0.00802,-8.666558786,0.218235428,13.38287774 00630128_DHBD, CCOc1ccc(C(=O)NS(=O)(=O)Nc2ccc(F)c(F)c2F)cc1,6,73.75364659,-0.32241,0.00268,-8.773227474,0.072926552,12.68256884 00630131_DHBD, CCOc1ccc(C(=O)NS(=O)(=O)Nc2ccc(F)cc2)cc1Cl,6,8.108174762,-0.3111,0.0006,-8.46546654,0.01632684,12.40978935 00630327_DHBD, CCOc1ccc(C(=O)NS(=O)(=O)Nc2nc(-c3ccccc3)nc3ccccc23)cc1Cl,6,3.781189589,-0.30716,-0.02151,-8.358253624,-0.585317214,9.510195792 00630964_DHBD, CCOc1ccc(C(=O)Nc2c(NC(=O)c3ccc(-c4ccccc4)cc3)c2=O)cc1,4,52.87651596,-0.30135,-0.00988,-8.20015539,-0.268848632,11.03540036 00631013_DHBD, CCOc1ccc(C(=O)Nc2c(NC(=O)c3ccc(Cl)cc3)c2=O)cc1Cl,4,53.57971912,-0.30923,-0.01044,-8.414581222,-0.284087016,10.96195973 00631343_DHBD, CCOc1ccc(C(=O)Nc2c(NC(CC)(CC)CC)c(=S)c2=S)cc1Cl,3,35.90408338,-0.28572,-0.0315,-7.774841208,-0.8571591,8.200067359 00631817_DHBD, CCOc1ccc(C(=O)Nc2c(NCCN(CC)c3ccc(/N=N/c4ccc([N+](=O)[O-])cc4)cc3)c2=O)cc1Cl,4,10.46695299,-0.27534,-0.03852,-7.492386876,-1.048183128,7.279436569 00632031_DHBD, CCOc1ccc(C(=O)Nc2c(NCN(C)[N+](=O)[O-])c(=S)c2=S)cc1Cl,3,1.959368658,-0.29833,-0.04686,-8.117976962,-1.275126204,6.185695715 00632317_DHBD, CCOc1ccc(C(=O)Nc2c(NCc3cccs3)c(=O)c2=O)cc1Cl,2,7.819079627,-0.29976,-0.01352,-8.156889264,-0.367898128,10.55803625 00632331_DHBD, CCOc1ccc(C(=O)Nc2c(NP(=O)(N(C)C=O)N(CC)CC)c(=O)c(=O)c2=O)cc1Cl,5,92.21490404,-0.31645,-0.05547,-8.61104753,-1.509416358,5.056545985 00632548_DHBD, CCOc1ccc(C(=O)Nc2c(N[C@@H](C)c3cccc(Cl)c3)c(=O)c2=O)cc1,2,35.33619426,-0.29734,-0.00789,-8.091037676,-0.214697946,11.2963769 00632701_DHBD, CCOc1ccc(C(=O)Nc2c(N[C@@H](c3ccccc3)[C@@H](N)c3ccccc3)c(=O)c2=O)cc1Cl,2,68.2851044,-0.29586,-0.00707,-8.050764804,-0.192384598,11.40391497 00633094_DHBD, CCOc1ccc(C(=O)Nc2c(N[C@H](C)c3ccc(C)cc3)c(=S)c2=S)cc1,3,41.76732352,-0.28531,-0.02464,-7.763684534,-0.670488896,9.099715112 00633247_DHBD, CCOc1ccc(C(=O)Nc2c(N[C@H](Cc3ccccc3)C(=O)O)c(=S)c2=S)cc1Cl,3,7.092981314,-0.28536,-0.03424,-7.765045104,-0.931718336,7.840732834 00633612_DHBD, CCOc1ccc(C(=O)Nc2c(Nc3c(F)cc(O)cc3F)c(=O)c2=O)cc1,2,46.42937878,-0.28923,-0.00787,-7.870353222,-0.214153718,11.29899978 00634961_DHBD, CCOc1ccc(C(=O)Nc2c(Nc3ccccc3NC(=O)c3cccc(N)c3)c2=O)cc1Cl,4,5.236308928,-0.28567,-0.01012,-7.773480638,-0.275379368,11.00392581 00634991_DHBD, CCOc1ccc(C(=O)Nc2c(Nc3ccccc3SC(C)(C)C)c(=S)c2=S)cc1Cl,3,36.24386811,-0.27874,-0.02938,-7.584905636,-0.799470932,8.478092612 00635110_DHBD, CCOc1ccc(C(=O)Nc2c(Nc3nc(C)cc(=O)[nH]3)c(=S)c2=S)cc1,3,26.86061288,-0.30021,-0.0489,-8.169134394,-1.33063746,5.918161981 00635393_DHBD, CCOc1ccc(C(=O)Nc2c(Nc3nonc3/C=C/c3ccccc3)c2=O)cc1Cl,4,52.15671546,-0.30544,-0.02432,-8.311450016,-0.661781248,9.141681188 00635581_DHBD, CCOc1ccc(NC(=O)NCCCN2CCCC2=O)cc1,0,32.18103166,-0.27329,0.05364,-7.436603506,1.459619496,19.36566643 00635617_DHBD, CCOc1ccc(NC(=O)NCCc2ccccc2Cl)cc1,0,13.69640932,-0.26932,0.03371,-7.328574248,0.917296294,16.75196677 00635692_DHBD, CCOc1ccc(NC(=O)N[C@@H](CO)Cc2ccccc2)cc1,0,19.81294527,-0.27268,0.03815,-7.420004552,1.03811491,17.33424607 00635972_DHBD, CCOc1ccc(NC(=O)Nc2ccccc2/N=C/c2c3ccccc3cc3ccccc23)cc1,0,25.90321381,-0.26913,-0.02714,-7.323404082,-0.738517396,8.771855144 00636057_DHBD, CCOc1ccc(NC(=S)NC(=O)C(c2ccccc2)c2ccccc2)cc1,1,178.8996893,-0.27835,0.00552,-7.57429319,0.150206928,13.05501777 00636280_DHBD, CCOc1ccc(NC(=S)NCc2ccccc2)cc1,1,10.44389595,-0.27877,0.03732,-7.585721978,1.015529448,17.22539656 00636352_DHBD, CCOc1ccc(NC(=S)N[C@@H]2CCc3ccccc32)cc1,1,30.31443484,-0.27492,0.0388,-7.480958088,1.05580232,17.41948966 00636562_DHBD, CCOc1ccc(NC(=S)Nc2ccc3ccc4cccc5ccc2c3c45)cc1,1,17.96624563,-0.26158,-0.01458,-7.117958012,-0.396742212,10.41902362 00636581_DHBD, CCOc1ccc(NC(=S)Nc2cccc(N)n2)cc1,1,38.31165355,-0.27779,0.02043,-7.559054806,0.555928902,15.01037462 00636777_DHBD, CCOc1ccc(NS(=O)(=O)NC(=O)c2occc2C)cc1,6,24.57542859,-0.2885,0.01011,-7.8504889,0.275107254,13.65696867 00636909_DHBD, CCOc1ccc(NS(=O)(=O)NCc2ccco2)cc1,6,73.87677751,-0.29107,0.04863,-7.920422198,1.323290382,18.70863506 00636930_DHBD, CCOc1ccc(NS(=O)(=O)N[C@@H](C(=O)N(C)Cc2ccccc2)C(C)(C)C)cc1,6,76.79005744,-0.29856,0.03441,-8.124235584,0.936344274,16.84376756 00636990_DHBD, CCOc1ccc(NS(=O)(=O)N[C@H](C(=O)N(CC(C)C)CC(C)C)C(C)(C)C)cc1,6,47.62068423,-0.29608,0.03449,-8.056751312,0.938521186,16.85425908 00637297_DHBD, CCOc1ccc(NS(=O)(=O)Nc2nonc2CO)cc1,6,5.130231259,-0.29754,0.01219,-8.096479956,0.331706966,13.92974816 00637767_DHBD, CCOc1ccc(Nc2c(NC(CO)(CO)CO)c(=O)c(=O)c2=O)cc1,5,54.86261436,-0.27873,-0.03945,-7.584633522,-1.07348973,7.157472661 00637832_DHBD, CCOc1ccc(Nc2c(NC3CCN(Cc4ccccc4)CC3)c(=O)c2=O)cc1,2,150.6730012,-0.27234,0.02305,-7.410752676,0.62722277,15.35397186 00637968_DHBD, CCOc1ccc(Nc2c(NCCCP(C)(C)=O)c(=O)c2=O)cc1,2,11.60310733,-0.27365,0.02967,-7.44639961,0.807362238,16.22214506 00638486_DHBD, CCOc1ccc(Nc2c(N[C@@H]3CCCC[C@H]3N(C)Cc3ccccc3)c2=O)cc1,4,9.374673796,-0.27101,0.03184,-7.374561514,0.866410976,16.50672751 00638717_DHBD, CCOc1ccc(Nc2c(N[C@H](Cc3ccccc3)C(=O)O)c(=S)c2=S)cc1,3,10.41435206,-0.2698,-0.00987,-7.34163572,-0.268576518,11.0367118 00638802_DHBD, CCOc1ccc(Nc2c(N[C@H]3[C@H]4C[C@@H]5C[C@H](C4)C[C@H]3C5)c2=O)cc1,4,18.73944925,-0.2565,0.05234,-6.9797241,1.424244676,19.19517925 00638808_DHBD, CCOc1ccc(Nc2c(N[C@](CC)(CC3CCCCC3)C(=O)OC)c(=O)c2=O)cc1,2,19.81287097,-0.28217,0.0234,-7.678240738,0.63674676,15.39987226 00639005_DHBD, CCOc1ccc(Nc2c(Nc3cc(C)n(C(=O)Nc4ccc(C)cc4)n3)c(=S)c2=S)cc1,3,28.6035655,-0.26893,-0.01684,-7.317961802,-0.458239976,10.12263821 00639011_DHBD, CCOc1ccc(Nc2c(Nc3cc(Cl)c(F)c(Cl)c3F)c(=O)c(=O)c2=O)cc1,5,52.37774436,-0.28556,-0.04391,-7.770487384,-1.194852574,6.572570477 00639126_DHBD, CCOc1ccc(Nc2c(Nc3ccc(Br)c(C(F)(F)F)c3)c2=O)cc1,4,0.081034097,-0.27119,0.01148,-7.379459566,0.312386872,13.83663593 00639138_DHBD, CCOc1ccc(Nc2c(Nc3ccc(Br)cn3)c2=O)cc1,4,0.124458761,-0.269,0.01968,-7.3198666,0.535520352,14.91201663 00639249_DHBD, CCOc1ccc(Nc2c(Nc3ccc(N(c4ccc(OC)cc4)c4ccc(OC)cc4)cc3)c(=S)c2=S)cc1,3,36.09494557,-0.24264,-0.01287,-6.602574096,-0.350210718,10.64327984 00639290_DHBD, CCOc1ccc(Nc2c(Nc3ccc(OC)c(OC)c3)c2=O)cc1,4,0.218941737,-0.25241,0.04743,-6.868429474,1.290636702,18.55126227 00639702_DHBD, CCOc1ccc(Nc2c(Nc3nc4ccccc4[nH]3)c2=O)cc1,4,0.19820407,-0.2692,0.03558,-7.32530888,0.968181612,16.99720602 00639736_DHBD, CCOc1ccc(Nc2c(Nc3nccc(OC)n3)c(=O)c2=O)cc1,2,33.26722823,-0.27237,0.00218,-7.411569018,0.059320852,12.61699685 00639802_DHBD, CCOc1ccc(Nc2c(Nc3nonc3CO)c2=O)cc1,4,4.641196413,-0.28386,0.01685,-7.724228004,0.45851209,14.54087914 00640019_DHBD, CC[C@@H](C)NC(=O)NCc1c(O)c(=O)cc(C)n1C,0,32.61793462,-0.2821,0.03855,-7.67633594,1.04899947,17.38670367 00640236_DHBD, CC[C@@H](C)NC(=O)Nc1cc2ccc(N(CC)CC)cc2oc1=O,0,10.93478382,-0.25523,0.00802,-6.945165622,0.218235428,13.38287774 00640259_DHBD, CC[C@@H](C)NC(=O)Nc1ccc(C(C)=O)cc1,0,26.66467386,-0.30073,0.00906,-8.183284322,0.246535284,13.51926748 00640388_DHBD, CC[C@@H](C)NC(=O)Nc1nc2c(C)cccc2s1,0,9.95691721,-0.28692,0.03549,-7.807494888,0.965732586,16.98540307 00640538_DHBD, CC[C@@H](C)NC(=S)NC(c1ccccc1)(c1ccccc1)[C@@H]1OC(C)(C)O[C@H]1C(c1ccccc1)c1ccccc1,1,15.45540039,-0.27933,0.03644,-7.600960362,0.991583416,17.10998985 00640641_DHBD, CC[C@@H](C)NC(=S)NCc1ccc2c(c1)OCO2,1,27.08537025,-0.28256,0.05133,-7.688853184,1.396761162,19.06272382 00640905_DHBD, CC[C@@H](C)NC(=S)Nc1ccc(S(=O)(=O)NC(=O)c2ccccc2OC)cc1,1,36.06887527,-0.30878,0.00017,-8.402336092,0.004625938,12.35339744 00641372_DHBD, CC[C@@H](C)NS(=O)(=O)N[C@H](Cc1ccccc1)NC(C)=O,6,76.63710513,-0.32935,0.04627,-8.96207459,1.259071478,18.39913525 00641482_DHBD, CC[C@@H](C)NS(=O)(=O)Nc1ccc(C)c(Cl)c1,6,12.47500414,-0.31074,0.02975,-8.455670436,0.80953915,16.23263658 00641681_DHBD, CC[C@@H](C)Nc1c(NC(=O)C(Cl)(Cl)Cl)c(=O)c(=O)c1=O,5,70.4793093,-0.31981,-0.05713,-8.702477834,-1.554587282,4.838846966 00641777_DHBD, CC[C@@H](C)Nc1c(NC(=O)OC)c(=O)c(=O)c1=O,5,58.05488594,-0.31145,-0.04578,-8.47499053,-1.245737892,6.327331221 00641867_DHBD, CC[C@@H](C)Nc1c(NC(=O)c2c(C)nn(-c3ccccc3)c2Cl)c(=S)c1=S,3,12.63820235,-0.28222,-0.03207,-7.679601308,-0.872669598,8.125315287 00641897_DHBD, CC[C@@H](C)Nc1c(NC(=O)c2ccc(-c3ccccc3)cc2)c(=O)c(=O)c1=O,5,64.85757999,-0.30403,-0.04717,-8.273081942,-1.283561738,6.145041079 00642206_DHBD, CC[C@@H](C)Nc1c(NCC(N)=O)c(=O)c1=O,2,23.86175261,-0.29057,0.02252,-7.906816498,0.612800728,15.28446555 00642220_DHBD, CC[C@@H](C)Nc1c(NCCC(=O)O)c1=O,4,34.58337373,-0.27945,0.0713,-7.60422573,1.94017282,21.68166925 00642311_DHBD, CC[C@@H](C)Nc1c(NCCN(Cc2ccccn2)Cc2ccccn2)c(=S)c1=S,3,19.49565228,-0.26653,-0.00315,-7.252654442,-0.08571591,11.9179994 00642374_DHBD, CC[C@@H](C)Nc1c(NCCc2c[nH]cn2)c(=O)c1=O,2,10.01997578,-0.26618,0.05093,-7.243130452,1.385876602,19.01026623 00642766_DHBD, CC[C@@H](C)Nc1c(N[C@@H]2CCCC[C@H]2/N=C/c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c(=O)c1=O,2,1.68527922,-0.27814,0.01103,-7.568578796,0.300141742,13.77762114 00642877_DHBD, CC[C@@H](C)Nc1c(N[C@H](C(=O)N2CCC[C@@H]2C(c2ccccc2)c2ccccc2)C(C)(C)C)c(=O)c(=O)c1=O,5,41.03484811,-0.28976,-0.0317,-7.884775264,-0.86260138,8.173838562 00642906_DHBD, CC[C@@H](C)Nc1c(N[C@H](C(=O)O)C(C)C)c(=O)c1=O,2,23.19085017,-0.28013,0.03694,-7.622729482,1.005189116,17.17556185 00643086_DHBD, CC[C@@H](C)Nc1c(N[C@H]2c3ccccc3C[C@H]2O)c(=O)c1=O,2,12.87886401,-0.27583,0.03459,-7.505720462,0.941242326,16.86737348 00643134_DHBD, CC[C@@H](C)Nc1c(Nc2c(C)cccc2C(C)C)c(=O)c1=O,2,31.07023552,-0.2774,0.02826,-7.54844236,0.768994164,16.03723204 00643157_DHBD, CC[C@@H](C)Nc1c(Nc2c(F)c(F)c(F)c(F)c2F)c(=O)c(=O)c1=O,5,53.74019389,-0.3023,-0.04574,-8.22600622,-1.244649436,6.332576981 00643518_DHBD, CC[C@@H](C)Nc1c(Nc2ccc(N(C)C)cc2)c(=O)c1=O,2,20.15455129,-0.24919,0.02593,-6.780808766,0.705591602,15.73166655 00643578_DHBD, CC[C@@H](C)Nc1c(Nc2ccc(Oc3ccc(C(F)(F)F)cc3Cl)cc2F)c(=O)c1=O,2,34.6043788,-0.28544,0.00894,-7.767222016,0.243269916,13.5035302 00643819_DHBD, CC[C@@H](C)Nc1c(Nc2ccccc2C#Cc2cc([N+](=O)[O-])ccc2O)c(=S)c1=S,3,28.40363634,-0.27409,-0.03143,-7.458372626,-0.855254302,8.209247438 00643926_DHBD, CC[C@@H](C)Nc1c(Nc2nc(C)cc(C)n2)c(=O)c1=O,2,35.89442538,-0.28132,0.01544,-7.655111048,0.420144016,14.35596612 00644060_DHBD, CC[C@@H](C)Nc1c(Nc2nonc2-c2ccc(Cl)cc2)c1=O,4,20.81110166,-0.29169,-0.01251,-7.937293266,-0.340414614,10.69049168 00644080_DHBD, CC[C@@H](COC(=O)Nc1ccccc1)NC(=O)N/C(N)=N/S(=O)(=O)c1ccc(C)cc1,0,17.67727006,-0.30039,0.02977,-8.174032446,0.810083378,16.23525946 00645167_DHBD, CC[C@@H](COC(=O)Nc1ccccc1)NC(=S)Nc1ccc(F)cc1,1,20.71103047,-0.29347,0.03046,-7.985729558,0.828859244,16.32574881 00645200_DHBD, CC[C@@H](COC(=O)Nc1ccccc1)NC(=S)Nc1ccc2ccccc2c1,1,18.61860953,-0.2821,0.00753,-7.67633594,0.204901842,13.31861718 00645282_DHBD, CC[C@@H](COC(=O)Nc1ccccc1)NC(=S)Nc1nc2ccccc2[nH]1,1,4.18199365,-0.28498,0.01781,-7.754704772,0.484635034,14.66677737 00646303_DHBD, CC[C@@H](COC(=O)Nc1ccccc1)Nc1c(NC(=O)c2ccco2)c(=S)c1=S,3,39.10263994,-0.27754,-0.02912,-7.552251956,-0.792395968,8.512190049 00646489_DHBD, CC[C@@H](COC(=O)Nc1ccccc1)Nc1c(NCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(=O)c(=O)c1=O,5,44.37609139,-0.30395,-0.03523,-8.27090503,-0.958657622,7.710900287 00646519_DHBD, CC[C@@H](COC(=O)Nc1ccccc1)Nc1c(NCCC(C)(C)C)c(=S)c1=S,3,16.61961898,-0.27344,-0.00815,-7.440685216,-0.22177291,11.26227946 00646646_DHBD, CC[C@@H](COC(=O)Nc1ccccc1)Nc1c(NCCSCc2[nH]cnc2Br)c(=O)c1=O,2,1.814448621,-0.2722,0.03641,-7.40694308,0.990767074,17.10605553 00647036_DHBD, CC[C@@H](COC(=O)Nc1ccccc1)Nc1c(N[C@@H](c2ccc(Cl)cc2)[C@@H](NC(=O)c2ccccc2)c2ccc(Cl)cc2)c1=O,4,51.57048866,-0.27094,0.00162,-7.372656716,0.044082468,12.54355622 00647350_DHBD, CC[C@@H](COC(=O)Nc1ccccc1)Nc1c(N[C@H]2CCCC[C@H]2[NH+](C)C)c(=O)c1=O,2,24.15660138,-0.27738,0.03824,-7.547898132,1.040563936,17.34604903 00647487_DHBD, CC[C@@H](COC(=O)Nc1ccccc1)Nc1c(Nc2c(F)cc(F)cc2F)c(=S)c1=S,3,16.51767152,-0.28047,-0.01842,-7.631981358,-0.501233988,9.915430713 00647600_DHBD, CC[C@@H](COC(=O)Nc1ccccc1)Nc1c(Nc2cc(CN3CCCC3)c(O)c(CN3CCCC3)c2)c1=O,4,3.881151803,-0.26044,0.03395,-7.086937016,0.92382703,16.78344133 00647601_DHBD, CC[C@@H](COC(=O)Nc1ccccc1)Nc1c(Nc2cc(Cl)c(F)c(Cl)c2F)c(=O)c(=O)c1=O,5,45.76231344,-0.3004,-0.04521,-8.17430456,-1.230227394,6.402083294 00647990_DHBD, CC[C@@H](COC(=O)Nc1ccccc1)Nc1c(Nc2cccc(/N=N/c3cccc([N+](=O)[O-])c3)c2)c(=O)c1=O,2,33.96269011,-0.29144,-0.06092,-7.930490416,-1.657718488,4.341811254 00648298_DHBD, CC[C@@H](COC(=O)Nc1ccccc1)Nc1c(Nc2ncc(C)s2)c(=O)c1=O,2,12.8226425,-0.27655,0.00951,-7.52531267,0.258780414,13.57828228 00648338_DHBD, CC[C@@H](COC(=O)Nc1ccccc1)Nc1c(Nc2nn3ccccc3c2C(=O)OC)c(=O)c1=O,2,37.68466211,-0.2818,0.00103,-7.66817252,0.028027742,12.46618126 00648597_DHBD, CC[C@@H](NC(=O)NC[C@H]1CC[C@@](C)(N=C=O)CC1)P(=O)(Oc1ccccc1)Oc1ccccc1,0,19.26264763,-0.32239,0.04092,-8.772683246,1.113490488,17.69751492 00648732_DHBD, CC[C@@H](NC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O)P(=O)(Oc1ccccc1)Oc1ccccc1,0,13.02713395,-0.277,0.03871,-7.5375578,1.053353294,17.4076867 00649081_DHBD, CC[C@@H](NC(=S)NC(=O)c1cccc(F)c1)P(=O)(Oc1ccccc1)Oc1ccccc1,1,22.22940666,-0.30177,-0.02016,-8.211584178,-0.548581824,9.687240175 00649229_DHBD, CC[C@@H](NC(=S)NCc1ccco1)P(=O)(Oc1ccccc1)Oc1ccccc1,1,17.54862971,-0.29266,0.04317,-7.963688324,1.174716138,17.99258889 00649236_DHBD, CC[C@@H](NC(=S)NS(=O)(=O)c1cc(C#N)ccc1Oc1ccc(C)cc1)P(=O)(Oc1ccccc1)Oc1ccccc1,1,9.613157207,-0.31132,-0.00985,-8.471453048,-0.26803229,11.03933468 00649353_DHBD, CC[C@@H](NC(=S)N[C@H]1CCC[C@@]1(Cc1ccc(C(C)(C)C)cc1)C(=O)OC)P(=O)(Oc1ccccc1)Oc1ccccc1,1,9.434782488,-0.28874,0.03451,-7.857019636,0.939065414,16.85688196 00649784_DHBD, CC[C@@H](NS(=O)(=O)NCCNC(=O)c1ccc(OC)cc1)P(=O)(Oc1ccccc1)Oc1ccccc1,6,15.26271421,-0.29788,0.03644,-8.105731832,0.991583416,17.10998985 00650644_DHBD, CC[C@@H](Nc1c(NC(C)(C)C(=O)OC)c(=S)c1=S)P(=O)(Oc1ccccc1)Oc1ccccc1,3,3.01104024,-0.27115,-0.00601,-7.37837111,-0.163540514,11.54292759 00650706_DHBD, CC[C@@H](Nc1c(NC(c2ccccc2)(c2ccccc2)c2ccccc2)c(=O)c(=O)c1=O)P(=O)(Oc1ccccc1)Oc1ccccc1,5,27.73884423,-0.2863,-0.02866,-7.79062382,-0.779878724,8.572516283 00650761_DHBD, CC[C@@H](Nc1c(NC=O)c1=O)P(=O)(Oc1ccccc1)Oc1ccccc1,4,14.47546586,-0.30542,0.023,-8.310905788,0.6258622,15.34741466 00650836_DHBD, CC[C@@H](Nc1c(NCCCC(N)=O)c(=S)c1=S)P(=O)(Oc1ccccc1)Oc1ccccc1,3,12.84561614,-0.27203,-0.01014,-7.402317142,-0.275923596,11.00130293 00650893_DHBD, CC[C@@H](Nc1c(NCCN(CC)c2ccc(/N=N/c3ccc([N+](=O)[O-])cc3)cc2)c1=O)P(=O)(Oc1ccccc1)Oc1ccccc1,4,5.218031107,-0.2727,-0.03696,-7.42054878,-1.005733344,7.484021189 00650908_DHBD, CC[C@@H](Nc1c(NCCN2CCN/C2=N\C(=O)c2ccc(Cl)cc2)c(=S)c1=S)P(=O)(Oc1ccccc1)Oc1ccccc1,3,8.790359838,-0.26893,-0.00581,-7.317961802,-0.158098234,11.56915639 00651107_DHBD, CC[C@@H](Nc1c(NCc2ccc(Cl)cc2)c(=O)c1=O)P(=O)(Oc1ccccc1)Oc1ccccc1,2,6.815502932,-0.28873,0.02099,-7.856747522,0.571167286,15.08381525 00651346_DHBD, CC[C@@H](Nc1c(N[C@@H]2CCCC[C@@H]2N)c(=O)c(=O)c1=O)P(=O)(Oc1ccccc1)Oc1ccccc1,5,40.072479,-0.28667,-0.02295,-7.800692038,-0.62450163,9.32134845 00651714_DHBD, CC[C@@H](Nc1c(Nc2c(C(C)C)cccc2C(C)C)c(=O)c(=O)c1=O)P(=O)(Oc1ccccc1)Oc1ccccc1,5,33.96154613,-0.28593,-0.03015,-7.780555602,-0.82042371,8.377111742 00652004_DHBD, CC[C@@H](Nc1c(Nc2ccc(C#Cc3ccc(C)cc3)cc2)c(=S)c1=S)P(=O)(Oc1ccccc1)Oc1ccccc1,3,48.67534964,-0.26524,-0.02777,-7.217551736,-0.755660578,8.689234432 00652307_DHBD, CC[C@@H](Nc1c(Nc2cccc(SC)c2)c(=O)c1=O)P(=O)(Oc1ccccc1)Oc1ccccc1,2,5.529313961,-0.2797,0.01083,-7.61102858,0.294699462,13.75139234 00652493_DHBD, CC[C@@H](Nc1c(Nc2nc(-c3ccccc3)nc3ccccc23)c1=O)P(=O)(Oc1ccccc1)Oc1ccccc1,4,30.24971147,-0.29649,-0.01993,-8.067907986,-0.542323202,9.717403292 00652614_DHBD, CC[C@@H](Nc1c(Nc2nn3ccccc3c2C(=O)OC)c(=O)c(=O)c1=O)P(=O)(Oc1ccccc1)Oc1ccccc1,5,40.29573839,-0.28724,-0.03834,-7.816202536,-1.043285076,7.303042486 00653542_DHBD, CC[C@H](C)[C@H](NC(=S)N[C@@H](CC(C)C)C(=O)OC)C(=O)OC,1,3.897566159,-0.29055,0.05245,-7.90627227,1.42723793,19.20960509 00653806_DHBD, CC[C@H](C)[C@H](NC(=S)Nc1cccc2c(OCC(C)C)cc(C(=O)NCc3c(F)c(F)c(F)c(F)c3F)nc12)C(=O)OC,1,26.69102509,-0.28964,-0.01856,-7.881509896,-0.505043584,9.897070554 00653821_DHBD, CC[C@H](C)[C@H](NC(=S)Nc1ccccc1/N=C/c1c2ccccc2cc2ccccc12)C(=O)OC,1,28.653263,-0.27846,-0.03742,-7.577286444,-1.018250588,7.423694955 00653840_DHBD, CC[C@H](C)[C@H](NC(=S)Nc1ccccc1SC(C)(C)C)C(=O)OC,1,47.72339077,-0.29004,0.02475,-7.892394456,0.67348215,15.57691664 00653867_DHBD, CC[C@H](C)[C@H](NC(=S)Nc1nc2ccccc2[nH]1)C(=O)OC,1,4.915252928,-0.28253,0.02154,-7.688036842,0.586133556,15.15594444 00654074_DHBD, CC[C@H](C)[C@H](NS(=O)(=O)NCCSCc1[nH]cnc1Br)C(=O)OC,6,81.12579013,-0.3162,0.04197,-8.60424468,1.142062458,17.8352161 00654385_DHBD, CC[C@H](C)[C@H](NS(=O)(=O)Nc1ccc(Oc2ccnc(C(=O)NC)c2)cc1F)C(=O)OC,6,21.64702215,-0.32125,0.00566,-8.74166225,0.154016524,13.07337793 00654438_DHBD, CC[C@H](C)[C@H](NS(=O)(=O)Nc1ccccc1/N=C/c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)OC,6,89.35494337,-0.30695,-0.07254,-8.35253923,-1.973914956,2.817918122 00654601_DHBD, CC[C@H](C)[C@H](Nc1c(NC(=O)CCc2ccccc2)c(=O)c1=O)C(=O)OC,2,24.19000765,-0.30647,0.0009,-8.339477758,0.02449026,12.44913255 00654926_DHBD, CC[C@H](C)[C@H](Nc1c(NC(C)(C)/C(=N/NC(=O)c2ccccc2O)N(C)c2ccccc2)c(=S)c1=S)C(=O)OC,3,30.40284129,-0.26796,-0.00469,-7.291566744,-0.127621466,11.71603766 00655078_DHBD, CC[C@H](C)[C@H](Nc1c(NCC(F)(F)F)c(=S)c1=S)C(=O)OC,3,4.579834456,-0.28147,-0.01445,-7.659192758,-0.39320473,10.43607234 00655248_DHBD, CC[C@H](C)[C@H](Nc1c(NCCc2c[nH]cn2)c(=O)c(=O)c1=O)C(=O)OC,5,55.91354678,-0.29359,-0.03527,-7.988994926,-0.959746078,7.705654527 00655261_DHBD, CC[C@H](C)[C@H](Nc1c(NCCc2ccc(O)c(O)c2)c(=O)c1=O)C(=O)OC,2,9.047697867,-0.28167,0.02896,-7.664635038,0.788042144,16.12903283 00655569_DHBD, CC[C@H](C)[C@H](Nc1c(N[C@@H](CO)C(=O)O)c(=O)c1=O)C(=O)OC,2,4.568506577,-0.28297,0.03344,-7.700009858,0.909949216,16.71655789 00655849_DHBD, CC[C@H](C)[C@H](Nc1c(N[C@H](CC)P(=O)(Oc2ccccc2)Oc2ccccc2)c(=O)c1=O)C(=O)OC,2,15.50597082,-0.28968,0.02545,-7.882598352,0.69253013,15.66871743 00656130_DHBD, CC[C@H](C)[C@H](Nc1c(Nc2cc(C(C)(C)C)nn2C)c(=S)c1=S)C(=O)OC,3,0.247092947,-0.27499,-0.01353,-7.482862886,-0.368170242,10.55672481 00656153_DHBD, CC[C@H](C)[C@H](Nc1c(Nc2cc(C)cc(C)n2)c(=O)c1=O)C(=O)OC,2,35.32004037,-0.28556,0.00875,-7.770487384,0.23809975,13.47861285 00656362_DHBD, CC[C@H](C)[C@H](Nc1c(Nc2ccc(C/C=N\OC(C)(C)C)cc2)c(=S)c1=S)C(=O)OC,3,15.56834245,-0.27567,-0.01738,-7.501366638,-0.472934132,10.05182046 00656459_DHBD, CC[C@H](C)[C@H](Nc1c(Nc2ccc(OC)cc2[N+](=O)[O-])c1=O)C(=O)OC,4,14.07937454,-0.27644,-0.03806,-7.522319416,-1.035665884,7.339762803 00656885_DHBD, CC[C@H](C)[C@H](Nc1c(Nc2nccc(C)n2)c(=O)c1=O)C(=O)OC,2,18.95601044,-0.28917,0.00332,-7.868720538,0.090341848,12.766501 00657202_DHBD, CC[C@H]1CN2CCC1CC2[C@H](NC(=O)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1NC1CCCCC1)c1ccnc2ccc(OC)cc12,0,2.239901983,-0.29109,-0.02921,-7.920966426,-0.794844994,8.50038709 00657204_DHBD, CC[C@H]1CN2CCC1CC2[C@H](NC(=O)NS(=O)(=O)c1ccc(C(C)=O)cc1)c1ccnc2ccc(OC)cc12,0,53.65115731,-0.28731,-0.03121,-7.818107334,-0.849267794,8.238099116 00657327_DHBD, CC[C@H]1CN2CCC1CC2[C@H](NC(=O)N[C@]12CCC[C@@H](CCC1)C21Oc2ccccc2O1)c1ccnc2ccc(OC)cc12,0,15.83934737,-0.28418,0.00367,-7.732935652,0.099865838,12.81240139 00657413_DHBD, CC[C@H]1CN2CCC1CC2[C@H](NC(=O)Nc1ccc(C(=O)OC)cc1)c1ccnc2ccc(OC)cc12,0,15.20265118,-0.28689,0.00031,-7.806678546,0.008435534,12.37175759 00657517_DHBD, CC[C@H]1CN2CCC1CC2[C@H](NC(=O)Nc1ccccc1NS(=O)(=O)c1ccccc1)c1ccnc2ccc(OC)cc12,0,13.12490642,-0.28408,0.00527,-7.730214512,0.143404078,13.02223177 00659369_DHBD, CC[C@H]1CN2CCC1CC2[C@H](Nc1c(NCCC(=O)NCc2ccccc2)c(=S)c1=S)c1ccnc2ccc(OC)cc12,3,17.80546945,-0.27363,-0.01078,-7.445855382,-0.293338892,10.91737078 00659882_DHBD, CC[C@H]1CN2CCC1CC2[C@H](Nc1c(N[C@@H](NC(=O)C(F)(F)F)c2ccccn2)c1=O)c1ccnc2ccc(OC)cc12,4,17.51078376,-0.2737,-0.00815,-7.44776018,-0.22177291,11.26227946 00660116_DHBD, CC[C@H]1CN2CCC1CC2[C@H](Nc1c(N[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)c(=O)c1=O)c1ccnc2ccc(OC)cc12,2,22.20575157,-0.28823,-0.00895,-7.843141822,-0.24354203,11.15736427 00660123_DHBD, CC[C@H]1CN2CCC1CC2[C@H](Nc1c(N[C@H](CCSC)P(=O)(Oc2ccccc2)Oc2ccccc2)c(=O)c(=O)c1=O)c1ccnc2ccc(OC)cc12,5,0.927017522,-0.27544,-0.0167,-7.495108016,-0.45443038,10.14099837 00660824_DHBD, CC[C@H]1CN2CCC1CC2[C@H](Nc1c(Nc2cccc(/N=N/c3cc(C(=O)N4CCCC4)cc(C(=O)N4CCCC4)c3)c2)c(=O)c1=O)c1ccnc2ccc(OC)cc12,2,6.129180214,-0.26866,-0.01692,-7.310614724,-0.460416888,10.11214669 00660956_DHBD, CC[C@H]1CN2CCC1CC2[C@H](Nc1c(Nc2ccccc2B(F)F)c(=O)c1=O)c1ccnc2ccc(OC)cc12,2,65.07960833,-0.29528,-0.01477,-8.034982192,-0.401912378,10.39410627 00661041_DHBD, CC[C@H]1CN2CCC1CC2[C@H](Nc1c(Nc2nc(-c3ccc(Cl)c(Cl)c3Cl)c(-n3cncn3)s2)c(=S)c1=S)c1ccnc2ccc(OC)cc12,3,10.48291308,-0.28107,-0.04078,-7.648308198,-1.109680892,6.983051157 00661151_DHBD, CC[C@H]1CN2CCC1CC2[C@H](Nc1c(Nc2nccc(NC(C)=O)n2)c(=O)c(=O)c1=O)c1ccnc2ccc(OC)cc12,5,48.349346,-0.2909,-0.03907,-7.91579626,-1.063149398,7.207307376 00661453_DHBD, CC[C@H]1CN2CCN1C[C@H]2[C@H](NC(=O)NCc1ccc2ccc3cccc4ccc1c2c34)c1ccnc2ccc(OC)cc12,0,16.4394107,-0.26589,-0.00994,-7.235239146,-0.270481316,11.02753172 00661557_DHBD, CC[C@H]1CN2CCN1C[C@H]2[C@H](NC(=O)N[C@H](CC(=O)OC)C(=O)OC)c1ccnc2ccc(OC)cc12,0,22.0101923,-0.27968,0.00068,-7.610484352,0.018503752,12.42028087 00661625_DHBD, CC[C@H]1CN2CCN1C[C@H]2[C@H](NC(=O)Nc1cc(C(C)(C)C)cc2c1O[C@](C(=O)Nc1ccccn1)(c1ccccc1)CC2)c1ccnc2ccc(OC)cc12,0,14.73388574,-0.26204,0.00568,-7.130475256,0.154560752,13.07600081 00661761_DHBD, CC[C@H]1CN2CCN1C[C@H]2[C@H](NC(=O)Nc1ccccc1)c1ccnc2ccc(OC)cc12,0,7.408291119,-0.27494,0.0011,-7.481502316,0.02993254,12.47536134 00661878_DHBD, CC[C@H]1CN2CCN1C[C@H]2[C@H](NC(=S)NC(=O)OCC(Cl)(Cl)Cl)c1ccnc2ccc(OC)cc12,1,37.14731885,-0.27583,-0.01307,-7.505720462,-0.355652998,10.61705104 00662208_DHBD, CC[C@H]1CN2CCN1C[C@H]2[C@H](NC(=S)N[C@]12CC[C@H](CC1=O)C2(C)C)c1ccnc2ccc(OC)cc12,1,8.787822949,-0.26667,-0.0041,-7.256464038,-0.11156674,11.79341261 00662619_DHBD, CC[C@H]1CN2CCN1C[C@H]2[C@H](NS(=O)(=O)NCCCl)c1ccnc2ccc(OC)cc12,6,83.73341026,-0.28789,-0.00098,-7.833889946,-0.026667172,12.20258185 00662718_DHBD, CC[C@H]1CN2CCN1C[C@H]2[C@H](NS(=O)(=O)N[C@@H](CO)C(=O)O)c1ccnc2ccc(OC)cc12,6,38.68219181,-0.27198,0.00732,-7.400956572,0.199187448,13.29107694 00662773_DHBD, CC[C@H]1CN2CCN1C[C@H]2[C@H](NS(=O)(=O)N[C@H](C)C(=O)O)c1ccnc2ccc(OC)cc12,6,94.03666631,-0.2988,-0.00882,-8.13076632,-0.240004548,11.17441299 00662782_DHBD, CC[C@H]1CN2CCN1C[C@H]2[C@H](NS(=O)(=O)N[C@H](C1(c2ccccc2)CC1)P(=O)(OC(C)C)OC(C)C)c1ccnc2ccc(OC)cc12,6,63.24647989,-0.28498,-0.00496,-7.754704772,-0.134968544,11.68062878 00663142_DHBD, CC[C@H]1CN2CCN1C[C@H]2[C@H](Nc1c(NC(=O)CCC(C)C)c(=O)c(=O)c1=O)c1ccnc2ccc(OC)cc12,5,50.39297351,-0.27896,-0.04745,-7.590892144,-1.29118093,6.108320762 00663162_DHBD, CC[C@H]1CN2CCN1C[C@H]2[C@H](Nc1c(NC(=O)CCl)c(=O)c(=O)c1=O)c1ccnc2ccc(OC)cc12,5,72.28510341,-0.28562,-0.05257,-7.772120068,-1.430503298,5.436863548 00663589_DHBD, CC[C@H]1CN2CCN1C[C@H]2[C@H](Nc1c(NC2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)c1=O)c1ccnc2ccc(OC)cc12,4,25.66684073,-0.27193,0.00161,-7.399596002,0.043810354,12.54224478 00663729_DHBD, CC[C@H]1CN2CCN1C[C@H]2[C@H](Nc1c(NCCCc2c[nH]cn2)c1=O)c1ccnc2ccc(OC)cc12,4,35.22929516,-0.27095,0.00062,-7.37292883,0.016871068,12.41241223 00663756_DHBD, CC[C@H]1CN2CCN1C[C@H]2[C@H](Nc1c(NCCN2CCN/C2=N\C(=O)c2ccc(Cl)cc2)c(=S)c1=S)c1ccnc2ccc(OC)cc12,3,5.737273669,-0.27958,-0.02035,-7.607763212,-0.55375199,9.662322817 00663808_DHBD, CC[C@H]1CN2CCN1C[C@H]2[C@H](Nc1c(NCCc2c[nH]cn2)c(=S)c1=S)c1ccnc2ccc(OC)cc12,3,10.41382025,-0.2675,-0.00354,-7.2790495,-0.096328356,11.86685324 00664064_DHBD, CC[C@H]1CN2CCN1C[C@H]2[C@H](Nc1c(NS(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)c(=S)c1=S)c1ccnc2ccc(OC)cc12,3,4.235245284,-0.27156,-0.02207,-7.389527784,-0.600555598,9.436755159 00664107_DHBD, CC[C@H]1CN2CCN1C[C@H]2[C@H](Nc1c(N[C@@H](C)c2cccc(Cl)c2)c(=O)c1=O)c1ccnc2ccc(OC)cc12,2,8.716331096,-0.28011,-0.01415,-7.622185254,-0.38504131,10.47541554 00664198_DHBD, CC[C@H]1CN2CCN1C[C@H]2[C@H](Nc1c(N[C@@H]2CCCC[C@H]2/N=C/c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c(=O)c(=O)c1=O)c1ccnc2ccc(OC)cc12,5,21.34306154,-0.2838,-0.02899,-7.72259532,-0.788858486,8.529238767 00664371_DHBD, CC[C@H]1CN2CCN1C[C@H]2[C@H](Nc1c(N[C@H](C)c2ccc(C)cc2)c(=O)c1=O)c1ccnc2ccc(OC)cc12,2,8.149413688,-0.26884,-0.00162,-7.315512776,-0.044082468,12.1186497 00664672_DHBD, CC[C@H]1CN2CCN1C[C@H]2[C@H](Nc1c(Nc2cc(C(C)(C)C)nn2-c2ccccc2)c(=S)c1=S)c1ccnc2ccc(OC)cc12,3,15.51815652,-0.27041,-0.02604,-7.358234674,-0.708584856,8.91611353 00665144_DHBD, CC[C@H]1CN2CCN1C[C@H]2[C@H](Nc1c(Nc2cccc(CO)c2)c(=S)c1=S)c1ccnc2ccc(OC)cc12,3,26.65841866,-0.2697,-0.02027,-7.33891458,-0.551575078,9.672814336 00665375_DHBD, CC[C@H]1CN2CCN1C[C@H]2[C@H](Nc1c(Nc2nc(C)nc(N)n2)c(=O)c1=O)c1ccnc2ccc(OC)cc12,2,24.07782761,-0.28311,-0.00812,-7.703819454,-0.220956568,11.26621378 00665653_DHBD, CC[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](NC(=O)NCC(=O)N(CC)CC)c1ccnc2ccc(OC)cc12,0,16.10550373,-0.29133,-0.00692,-7.927497162,-0.188302888,11.42358657 00665733_DHBD, CC[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](NC(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccnc2ccc(OC)cc12,0,15.09425583,-0.28789,0.00111,-7.833889946,0.030204654,12.47667278 00666093_DHBD, CC[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](NC(=O)Nc1nc(O)cc(-c2ccccc2)n1)c1ccnc2ccc(OC)cc12,0,47.62039285,-0.28617,0.00525,-7.787086338,0.14285985,13.01960889 00666927_DHBD, CC[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](NS(=O)(=O)NCCc1cccs1)c1ccnc2ccc(OC)cc12,6,71.61084526,-0.29554,-0.00697,-8.042057156,-0.189663458,11.41702937 00667211_DHBD, CC[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](NS(=O)(=O)Nc1ccc(OC(F)(F)F)cc1)c1ccnc2ccc(OC)cc12,6,21.29640979,-0.29425,-0.00749,-8.00695445,-0.203813386,11.34883449 00667643_DHBD, CC[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](Nc1c(NC(=O)c2ccc(OC)cc2)c(=O)c1=O)c1ccnc2ccc(OC)cc12,2,65.62473035,-0.28826,-0.00808,-7.843958164,-0.219868112,11.27145954 00667755_DHBD, CC[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](Nc1c(NC(C)(C)/C(=N/NC(=O)c2ccccc2O)N(C)c2ccccc2)c(=O)c1=O)c1ccnc2ccc(OC)cc12,2,28.38257814,-0.28149,-0.00807,-7.659736986,-0.219595998,11.27277098 00668202_DHBD, CC[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](Nc1c(NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(=O)c(=O)c1=O)c1ccnc2ccc(OC)cc12,5,15.21642133,-0.29842,-0.03996,-8.120425988,-1.087367544,7.090589227 00668238_DHBD, CC[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](Nc1c(NCc2ccc3c(c2)OCO3)c(=O)c(=O)c1=O)c1ccnc2ccc(OC)cc12,5,24.51699761,-0.28398,-0.02524,-7.727493372,-0.686815736,9.021028719 00669067_DHBD, CC[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](Nc1c(Nc2cc[nH]n2)c(=O)c1=O)c1ccnc2ccc(OC)cc12,2,16.2075313,-0.27043,-0.00384,-7.358778902,-0.104491776,11.82751005 00669103_DHBD, CC[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](Nc1c(Nc2ccc(Br)cc2)c(=O)c1=O)c1ccnc2ccc(OC)cc12,2,36.29125039,-0.28025,-0.00725,-7.62599485,-0.19728265,11.38030905 00669121_DHBD, CC[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](Nc1c(Nc2ccc(C(=C(C#N)C#N)C(=C(C#N)C#N)c3ccccc3)cc2)c1=O)c1ccnc2ccc(OC)cc12,4,28.48451777,-0.29835,-0.08188,-8.11852119,-2.228069432,1.593033281 00669233_DHBD, CC[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](Nc1c(Nc2ccc(N=O)cn2)c1=O)c1ccnc2ccc(OC)cc12,4,10.70148579,-0.29004,-0.04871,-7.892394456,-1.325467294,5.943079339 00669263_DHBD, CC[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](Nc1c(Nc2ccc(OC)cc2)c(=O)c1=O)c1ccnc2ccc(OC)cc12,2,28.4730648,-0.26174,0.00218,-7.122311836,0.059320852,12.61699685 00669456_DHBD, CC[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](Nc1c(Nc2cccc3cnccc23)c(=S)c1=S)c1ccnc2ccc(OC)cc12,3,33.57091151,-0.27121,-0.02072,-7.380003794,-0.563820208,9.613799542 00670155_DHBD, CC[C@H]1C[C@@H](CC(=O)NC(=O)Nc2c(Cl)cccc2Cl)C1(C)C,0,36.53132582,-0.33476,0.01897,-9.109288264,0.516200258,14.8189044 00670549_DHBD, CC[C@H]1C[C@@H](CC(=O)NC(=S)NCCC[C@H](C)Nc2cc(OC)c(Oc3ccc(Cl)c(Cl)c3)c3c(C)ccnc23)C1(C)C,1,29.0453009,-0.26435,0.00391,-7.19333359,0.106396574,12.84387595 00671119_DHBD, CC[C@H]1C[C@@H](CC(=O)NS(=O)(=O)NC(c2ccccc2)(c2ccccc2)[C@@H]2OC(C)(C)O[C@H]2C(c2ccccc2)c2ccccc2)C1(C)C,6,38.67082375,-0.32022,0.0285,-8.713634508,0.7755249,16.06870659 00671211_DHBD, CC[C@H]1C[C@@H](CC(=O)NS(=O)(=O)NCc2c(O)c(=O)cc(C)n2C)C1(C)C,6,36.49166343,-0.29688,0.02092,-8.078520432,0.569262488,15.07463517 00671255_DHBD, CC[C@H]1C[C@@H](CC(=O)NS(=O)(=O)N[C@@H](C)C2CCCCC2)C1(C)C,6,79.91395771,-0.34641,0.06334,-9.426301074,1.723570076,20.63776311 00671274_DHBD, CC[C@H]1C[C@@H](CC(=O)NS(=O)(=O)N[C@@H](c2ccc(Cl)cc2)[C@@H](NC(=O)c2ccccc2)c2ccc(Cl)cc2)C1(C)C,6,41.73222146,-0.31598,0.01382,-8.598258172,0.376061548,14.14351286 00671304_DHBD, CC[C@H]1C[C@@H](CC(=O)NS(=O)(=O)N[C@@H]2c3ccccc3C[C@@H]2O)C1(C)C,6,8.229330973,-0.33819,0.03076,-9.202623366,0.837022664,16.36509201 00671966_DHBD, CC[C@H]1C[C@@H](CC(=O)Nc2c(NC(=O)c3ccccc3C)c(=O)c(=O)c2=O)C1(C)C,5,64.65298357,-0.32857,-0.05453,-8.940849698,-1.483837642,5.179821333 00672196_DHBD, CC[C@H]1C[C@@H](CC(=O)Nc2c(NCCC(=O)O)c(=S)c2=S)C1(C)C,3,44.3022961,-0.28346,-0.02935,-7.713343444,-0.79865459,8.482026932 00672265_DHBD, CC[C@H]1C[C@@H](CC(=O)Nc2c(NCCC[C@H](C)Nc3cc(OC)c(Oc4ccc(Cl)c(Cl)c4)c4c(C)ccnc34)c2=O)C1(C)C,4,14.96311039,-0.27395,-0.00516,-7.45456303,-0.140410824,11.65439998 00672318_DHBD, CC[C@H]1C[C@@H](CC(=O)Nc2c(NCCOC)c(=O)c(=O)c2=O)C1(C)C,5,62.83128467,-0.30651,-0.0461,-8.340566214,-1.25444554,6.285365145 00672400_DHBD, CC[C@H]1C[C@@H](CC(=O)Nc2c(NCN3CCOCC3)c(=S)c2=S)C1(C)C,3,45.90348671,-0.28285,-0.02789,-7.69674449,-0.758925946,8.673497153 00672570_DHBD, CC[C@H]1C[C@@H](CC(=O)Nc2c(NS(=O)(=O)c3ccc(/N=N/c4ccc(N(CC)CC)cc4)cc3)c(=O)c(=O)c2=O)C1(C)C,5,63.89442041,-0.27995,-0.0564,-7.61783143,-1.53472296,4.934582077 00672951_DHBD, CC[C@H]1C[C@@H](CC(=O)Nc2c(N[C@H](CCSC)C(=O)O)c(=O)c2=O)C1(C)C,2,52.54085893,-0.31137,-0.01186,-8.472813618,-0.322727204,10.77573527 00673236_DHBD, CC[C@H]1C[C@@H](CC(=O)Nc2c(Nc3cc(C)c(O)cc3C(C)C)c(=S)c2=S)C1(C)C,3,56.77807901,-0.2767,-0.02469,-7.52939438,-0.671849466,9.093157912 00673337_DHBD, CC[C@H]1C[C@@H](CC(=O)Nc2c(Nc3cc4ccc(N(CC)CC)cc4oc3=O)c2=O)C1(C)C,4,49.11155917,-0.26176,-0.0016,-7.122856064,-0.04353824,12.12127258 00673757_DHBD, CC[C@H]1C[C@@H](CC(=O)Nc2c(Nc3ccccc3-c3nc4ccccc4c4nc5ccccc5n34)c2=O)C1(C)C,4,5.610430352,-0.2911,-0.02347,-7.92123854,-0.638651558,9.253153577 00674180_DHBD, CC[C@H]1O[C@@H](CC)[C@H](C)[C@@H](NC(=O)NC(c2ccccc2)(c2ccccc2)c2ccccc2)O1,0,30.47789777,-0.30659,0.0361,-8.342743126,0.98233154,17.0654009 00674661_DHBD, CC[C@H]1O[C@@H](CC)[C@H](C)[C@@H](NC(=O)Nc2nnc(-c3ccc(C(F)(F)F)cc3)s2)O1,0,12.21473728,-0.30923,-0.01367,-8.414581222,-0.371979838,10.53836465 00674712_DHBD, CC[C@H]1O[C@@H](CC)[C@H](C)[C@@H](NC(=S)NC(=O)OCc2ccccc2)O1,1,39.12775918,-0.29163,0.02257,-7.935660582,0.614161298,15.29102275 00675809_DHBD, CC[C@H]1O[C@@H](CC)[C@H](C)[C@@H](NS(=O)(=O)Nc2cccc(CO)c2)O1,6,7.263201257,-0.30434,0.04533,-8.281517476,1.233492762,18.2758599 00675817_DHBD, CC[C@H]1O[C@@H](CC)[C@H](C)[C@@H](NS(=O)(=O)Nc2cccc3c(OCC(C)C)cc(C(=O)Nc4ccccc4-c4c(F)c(F)c(F)c(F)c4F)nc23)O1,6,8.938072557,-0.29855,-0.02413,-8.12396347,-0.656611082,9.166598545 00676006_DHBD, CC[C@H]1O[C@@H](CC)[C@H](C)[C@@H](Nc2c(NC(=O)COc3ccc(Cl)cc3)c2=O)O1,4,2.706238711,-0.30667,0.02219,-8.344920038,0.603820966,15.24118804 00676020_DHBD, CC[C@H]1O[C@@H](CC)[C@H](C)[C@@H](Nc2c(NC(=O)Cc3ccccc3)c(=O)c2=O)O1,2,42.36725174,-0.31312,-0.0014,-8.520433568,-0.03809596,12.14750138 00676133_DHBD, CC[C@H]1O[C@@H](CC)[C@H](C)[C@@H](Nc2c(NC(=O)c3c(C)cc(C)cc3C)c(=S)c2=S)O1,3,4.332801498,-0.2892,-0.03329,-7.86953688,-0.905867506,7.965319622 00676233_DHBD, CC[C@H]1O[C@@H](CC)[C@H](C)[C@@H](Nc2c(NC(=O)c3cccc(F)c3)c(=S)c2=S)O1,3,51.26952187,-0.29554,-0.03498,-8.042057156,-0.951854772,7.743686284 00676341_DHBD, CC[C@H]1O[C@@H](CC)[C@H](C)[C@@H](Nc2c(NC(C)(C)CC(C)=O)c(=S)c2=S)O1,3,7.29632412,-0.27391,-0.00934,-7.453474574,-0.254154476,11.10621812 00676353_DHBD, CC[C@H]1O[C@@H](CC)[C@H](C)[C@@H](Nc2c(NC(CC)(CC)CC)c(=S)c2=S)O1,3,12.39131334,-0.26793,-0.00363,-7.290750402,-0.098777382,11.85505028 00676437_DHBD, CC[C@H]1O[C@@H](CC)[C@H](C)[C@@H](Nc2c(NC=C(c3ccc(F)cc3)c3ccc(F)cc3)c(=S)c2=S)O1,3,6.349855658,-0.26682,-0.02465,-7.260545748,-0.67076101,9.098403672 00676455_DHBD, CC[C@H]1O[C@@H](CC)[C@H](C)[C@@H](Nc2c(NCC(=O)O)c(=O)c(=O)c2=O)O1,5,41.00605427,-0.30919,-0.03926,-8.413492766,-1.068319564,7.182390018 00676493_DHBD, CC[C@H]1O[C@@H](CC)[C@H](C)[C@@H](Nc2c(NCCC(=O)OC)c(=S)c2=S)O1,3,12.71653987,-0.27342,-0.0074,-7.440140988,-0.20136436,11.36063745 00676678_DHBD, CC[C@H]1O[C@@H](CC)[C@H](C)[C@@H](Nc2c(NCCc3ccccn3)c2=O)O1,4,6.480873897,-0.28363,0.03357,-7.717969382,0.913486698,16.73360661 00676998_DHBD, CC[C@H]1O[C@@H](CC)[C@H](C)[C@@H](Nc2c(N[C@@H](NC(=O)C(F)(F)F)c3ccccn3)c2=O)O1,4,28.63368258,-0.29545,0.02025,-8.03960813,0.55103085,14.9867687 00677095_DHBD, CC[C@H]1O[C@@H](CC)[C@H](C)[C@@H](Nc2c(N[C@@H]3CC[C@@H]3C(=O)OC(C)(C)C)c(=O)c(=O)c2=O)O1,5,38.7178304,-0.2899,-0.02322,-7.88858486,-0.631848708,9.285939574 00677121_DHBD, CC[C@H]1O[C@@H](CC)[C@H](C)[C@@H](Nc2c(N[C@@H]3N(C)C(c4ccc(F)cc4)=NC3(C(F)(F)F)C(F)(F)F)c(=S)c2=S)O1,3,28.55543649,-0.28598,-0.01722,-7.781916172,-0.468580308,10.0728035 00677394_DHBD, CC[C@H]1O[C@@H](CC)[C@H](C)[C@@H](Nc2c(N[N+](=O)[O-])c2=O)O1,4,9.081988631,-0.31936,-0.01958,-8.690232704,-0.532799212,9.763303687 00677834_DHBD, CC[C@H]1O[C@@H](CC)[C@H](C)[C@@H](Nc2c(Nc3ccc(NS(C)(=O)=O)c(Oc4ccccc4)c3)c2=O)O1,4,5.162704779,-0.28328,0.0116,-7.708445392,0.31565224,13.85237321 00677855_DHBD, CC[C@H]1O[C@@H](CC)[C@H](C)[C@@H](Nc2c(Nc3ccc(OC)cc3[N+](=O)[O-])c(=O)c(=O)c2=O)O1,5,64.78879007,-0.28989,-0.04387,-7.888312746,-1.193764118,6.577816237 00677984_DHBD, CC[C@H]1O[C@@H](CC)[C@H](C)[C@@H](Nc2c(Nc3cccc(C)n3)c(=O)c2=O)O1,2,37.64693885,-0.28403,0.01459,-7.728853942,0.397014326,14.24449373 00678176_DHBD, CC[C@H]1O[C@@H](CC)[C@H](C)[C@@H](Nc2c(Nc3nc(-c4ccc(Cl)c(Cl)c4Cl)c(-n4cncn4)s3)c(=O)c2=O)O1,2,12.03891797,-0.29712,-0.01507,-8.085051168,-0.410075798,10.35476307 00678182_DHBD, CC[C@H]1O[C@@H](CC)[C@H](C)[C@@H](Nc2c(Nc3nc(-c4ccccc4)cs3)c2=O)O1,4,12.90066088,-0.27443,0.02052,-7.467624502,0.558377928,15.02217758 00678234_DHBD, CC[C@H]1O[C@@H](CC)[C@H](C)[C@@H](Nc2c(Nc3nc(O)cc(-c4ccccc4)n3)c2=O)O1,4,14.57499582,-0.28894,-0.00471,-7.862461916,-0.128165694,11.71341478 00678246_DHBD, CC[C@H]1O[C@@H](CC)[C@H](C)[C@@H](Nc2c(Nc3nc(ON=C(C)C)nc(N(C)C)n3)c2=O)O1,4,23.04846908,-0.2969,0.04399,-8.07906466,1.197029486,18.10012696 00678469_DHBD, CC[C@](CC1CCCCC1)(NC(=O)NC(C)(C)C)C(=O)OC,0,29.4627991,-0.32095,0.06742,-8.73349883,1.834592588,21.17283058 00678553_DHBD, CC[C@](CC1CCCCC1)(NC(=O)NCCc1cccs1)C(=O)OC,0,33.16583984,-0.30299,0.04919,-8.244782086,1.338528766,18.78207569 00678622_DHBD, CC[C@](CC1CCCCC1)(NC(=O)N[C@@H](CO)Cc1ccccc1)C(=O)OC,0,13.10394767,-0.31925,0.04739,-8.68723945,1.289548246,18.54601651 00678637_DHBD, CC[C@](CC1CCCCC1)(NC(=O)N[C@@H]1CCCC[C@@H]1N)C(=O)OC,0,45.203832,-0.31845,0.08108,-8.66547033,2.206300312,22.96425744 00678641_DHBD, CC[C@](CC1CCCCC1)(NC(=O)N[C@@H]1CCCC[C@H]1N(C)C)C(=O)OC,0,0.804953576,-0.27744,0.06491,-7.549530816,1.766291974,20.84365917 00678651_DHBD, CC[C@](CC1CCCCC1)(NC(=O)N[C@@H]1CCCC[C@H]1n1c(C)ccc1C)C(=O)OC,0,36.67498437,-0.26356,0.06839,-7.171836584,1.860987646,21.30004025 00678655_DHBD, CC[C@](CC1CCCCC1)(NC(=O)N[C@@H]1C[C@@H]2C[C@H]([C@H]1C)C2(C)C)C(=O)OC,0,21.81215827,-0.31873,0.07651,-8.673089522,2.081944214,22.36492942 00678761_DHBD, CC[C@](CC1CCCCC1)(NC(=O)Nc1cc(C)ccc1C)C(=O)OC,0,46.64746663,-0.29454,0.05613,-8.014845756,1.527375882,19.69221496 00678874_DHBD, CC[C@](CC1CCCCC1)(NC(=O)Nc1cccc2c(OCC(C)C)cc(C(=O)NCc3ccccc3)nc12)C(=O)OC,0,31.29955307,-0.28431,-0.00943,-7.736473134,-0.256603502,11.09441516 00678963_DHBD, CC[C@](CC1CCCCC1)(NC(=S)N/C(=N/c1ccccc1)c1ccccc1)C(=O)OC,1,54.22809216,-0.29201,0.00208,-7.946000914,0.056599712,12.60388245 00679029_DHBD, CC[C@](CC1CCCCC1)(NC(=S)NC(=O)c1ccc(C(F)(F)F)cc1)C(=O)OC,1,51.93857151,-0.30187,-0.01718,-8.214305318,-0.467491852,10.07804926 00679046_DHBD, CC[C@](CC1CCCCC1)(NC(=S)NC(=O)c1cccc2ccccc12)C(=O)OC,1,41.32402557,-0.2909,-0.00702,-7.91579626,-0.191024028,11.41047217 00679109_DHBD, CC[C@](CC1CCCCC1)(NC(=S)NCCC1=CCCCC1)C(=O)OC,1,24.94887331,-0.28212,0.05532,-7.676880168,1.505334648,19.58598833 00679427_DHBD, CC[C@](CC1CCCCC1)(NC(=S)Nc1ccc(NS(C)(=O)=O)c(Oc2ccccc2)c1)C(=O)OC,1,34.69629391,-0.294,0.01759,-8.0001516,0.478648526,14.63792569 00679803_DHBD, CC[C@](CC1CCCCC1)(NS(=O)(=O)NS(C)(=O)=O)C(=O)OC,6,105.540701,-0.36226,0.05486,-9.857601764,1.492817404,19.5256621 00679813_DHBD, CC[C@](CC1CCCCC1)(NS(=O)(=O)N[C@@H](C)c1ccccc1)C(=O)OC,6,71.77818262,-0.32857,0.04058,-8.940849698,1.104238612,17.65292596 00679856_DHBD, CC[C@](CC1CCCCC1)(NS(=O)(=O)N[C@@H]1[C@@H](CC2CCCCC2)[C@H]2CC[C@]1(C)C2(C)C)C(=O)OC,6,25.60754888,-0.33242,0.06626,-9.045613588,1.803027364,21.02070355 00679903_DHBD, CC[C@](CC1CCCCC1)(NS(=O)(=O)N[C@H]1CC[C@@H](Oc2ccc(C(=O)O)cc2)CC1)C(=O)OC,6,56.68649942,-0.31252,0.01596,-8.504106728,0.434293944,14.42416099 00680000_DHBD, CC[C@](CC1CCCCC1)(NS(=O)(=O)Nc1ccc(C(C)=O)cc1)C(=O)OC,6,20.23196612,-0.32593,-0.00683,-8.869011602,-0.185853862,11.43538952 00680653_DHBD, CC[C@](CC1CCCCC1)(Nc1c(NC2([C@H]3CCCS3(=O)=O)CCCCC2)c(=O)c(=O)c1=O)C(=O)OC,5,31.81274536,-0.28691,-0.02947,-7.807222774,-0.801919958,8.466289653 00680863_DHBD, CC[C@](CC1CCCCC1)(Nc1c(NCCSCc2[nH]cnc2Br)c(=S)c1=S)C(=O)OC,3,14.05403252,-0.27135,-0.00669,-7.38381339,-0.182044266,11.45374968 00681006_DHBD, CC[C@](CC1CCCCC1)(Nc1c(NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(=O)c1=O)C(=O)OC,2,23.76909282,-0.2908,-0.00213,-7.91307512,-0.057960282,12.05176627 00681343_DHBD, CC[C@](CC1CCCCC1)(Nc1c(N[C@@H]2N(C)C(c3ccc(F)cc3)=NC2(C(F)(F)F)C(F)(F)F)c(=S)c1=S)C(=O)OC,3,25.41420156,-0.29256,-0.02937,-7.960967184,-0.799198818,8.479404052 00681419_DHBD, CC[C@](CC1CCCCC1)(Nc1c(N[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)c(=S)c1=S)C(=O)OC,3,17.12141059,-0.27789,-0.01518,-7.561775946,-0.413069052,10.34033723 00681505_DHBD, CC[C@](CC1CCCCC1)(Nc1c(N[C@H](Cc2ccccc2)NC(C)=O)c(=O)c(=O)c1=O)C(=O)OC,5,55.68512972,-0.30223,-0.04134,-8.224101422,-1.124919276,6.909610525 00681577_DHBD, CC[C@](CC1CCCCC1)(Nc1c(N[C@]23CC[C@H](CC2=O)C3(C)C)c(=O)c(=O)c1=O)C(=O)OC,5,57.64583074,-0.28491,-0.02425,-7.752799974,-0.65987645,9.150861267 00681690_DHBD, CC[C@](CC1CCCCC1)(Nc1c(Nc2cc(C(=O)N(C(C)C)C(C)C)cc3c(=O)c4cc(C(C)(C)C)cc(NC(C)=O)c4oc23)c(=O)c1=O)C(=O)OC,2,53.53631539,-0.28059,-0.02352,-7.635246726,-0.640012128,9.246596378 00681699_DHBD, CC[C@](CC1CCCCC1)(Nc1c(Nc2cc(C(C)(C)C)cc3c2O[C@](C(=O)Nc2ccccn2)(c2ccccc2)CC3)c(=S)c1=S)C(=O)OC,3,37.31394468,-0.27209,-0.01285,-7.403949826,-0.34966649,10.64590272 00681768_DHBD, CC[C@](CC1CCCCC1)(Nc1c(Nc2cc(CN3CCCC3)c(O)c(CN3CCCC3)c2)c1=O)C(=O)OC,4,18.81388082,-0.25424,0.05178,-6.918226336,1.409006292,19.12173862 00681845_DHBD, CC[C@](CC1CCCCC1)(Nc1c(Nc2cc[nH]n2)c(=O)c(=O)c1=O)C(=O)OC,5,60.49764116,-0.2928,-0.03897,-7.96749792,-1.060428258,7.220421774 00681976_DHBD, CC[C@](CC1CCCCC1)(Nc1c(Nc2ccc(Cl)cn2)c1=O)C(=O)OC,4,7.881911749,-0.27633,0.01072,-7.519326162,0.291706208,13.7369665 00682027_DHBD, CC[C@](CC1CCCCC1)(Nc1c(Nc2ccc(O)cc2)c(=S)c1=S)C(=O)OC,3,28.29752732,-0.27071,-0.01095,-7.366398094,-0.29796483,10.8950763 00682051_DHBD, CC[C@](CC1CCCCC1)(Nc1c(Nc2ccc(OCCC(C)C)cc2)c(=S)c1=S)C(=O)OC,3,6.506795011,-0.25691,-0.00626,-6.990880774,-0.170343364,11.5101416 00682078_DHBD, CC[C@](CC1CCCCC1)(Nc1c(Nc2ccc([N+](=O)[O-])c[n+]2[O-])c(=O)c1=O)C(=O)OC,2,2.880009979,-0.29587,-0.04715,-8.051036918,-1.28301751,6.147663959 00682117_DHBD, CC[C@](CC1CCCCC1)(Nc1c(Nc2ccc3ccccc3c2)c(=O)c(=O)c1=O)C(=O)OC,5,64.86655021,-0.28731,-0.03394,-7.818107334,-0.923554916,7.88007603 00682298_DHBD, CC[C@](CC1CCCCC1)(Nc1c(Nc2ccccc2C#Cc2ccccc2B(O)O)c(=O)c1=O)C(=O)OC,2,35.51046935,-0.28431,-0.00799,-7.736473134,-0.217419086,11.2832625 00682486_DHBD, CC[C@](CC1CCCCC1)(Nc1c(Nc2ncccc2C)c(=O)c1=O)C(=O)OC,2,26.39876983,-0.27558,0.01553,-7.498917612,0.422593042,14.36776908 00682827_DHBD, CCc1cccc(CC)c1NC(=O)N[C@@H](c1ccc(Cl)cc1)[C@@H](NC(=O)c1ccccc1)c1ccc(Cl)cc1,0,19.88275981,-0.31284,0.01449,-8.512814376,0.394293186,14.23137933 00682832_DHBD, CCc1cccc(CC)c1NC(=O)N[C@@H]1C(=O)N(C[C@]23C[C@H]4C[C@H](C[C@H](C4)C2)C3)c2ccccc2N(c2ccccc2)C1=O,0,39.98371096,-0.29938,0.02159,-8.146548932,0.587494126,15.16250164 00683052_DHBD, CCc1cccc(CC)c1NC(=O)Nc1ccc2c(C)cc(C)nc2n1,0,26.66534338,-0.29923,-0.00159,-8.142467222,-0.043266126,12.12258402 00683734_DHBD, CCc1cccc(CC)c1NC(=S)Nc1cccnc1Cl,1,17.87002113,-0.29735,0.01293,-8.09130979,0.351843402,14.02679471 00684030_DHBD, CCc1cccc(CC)c1NS(=O)(=O)NS(=O)(=O)c1ccc(N2N=C(c3ccc(C)cc3C)C[C@@H]2c2ccc(C)cc2)cc1,6,40.41950608,-0.26629,-0.00004,-7.246123706,-0.001088456,12.3258572 00684090_DHBD, CCc1cccc(CC)c1NS(=O)(=O)N[C@@H]1C[C@H](c2ccccc2)c2ccc(C)cc2N(CC(=O)OC(C)(C)C)C1=O,6,35.41746645,-0.31267,0.02452,-8.508188438,0.667223528,15.54675353 00684341_DHBD, CCc1cccc(CC)c1NS(=O)(=O)Nc1ccccc1C#Cc1ccccc1C(=O)CC(=O)c1ccccc1,6,29.16458279,-0.28905,-0.0289,-7.86545517,-0.78640946,8.541041726 00684561_DHBD, CCc1cccc(CC)c1Nc1c(NC(=O)OCc2ccccc2)c(=S)c1=S,3,44.08451777,-0.28043,-0.02095,-7.630892902,-0.57007883,9.583636425 00684710_DHBD, CCc1cccc(CC)c1Nc1c(NC(=O)c2ccc(F)cc2)c1=O,4,36.60109821,-0.29192,-0.00298,-7.943551888,-0.081089972,11.94029388 00685136_DHBD, CCc1cccc(CC)c1Nc1c(NCCSCc2ccc(CN(C)C)o2)c(=O)c1=O,2,-3.47789,-0.28335,0.02235,-7.71035019,0.60817479,15.26217107 00685326_DHBD, CCc1cccc(CC)c1Nc1c(NCc2ccccc2[N+](=O)[O-])c1=O,4,32.03612304,-0.27888,-0.03477,-7.588715232,-0.946140378,7.771226521 00685711_DHBD, CCc1cccc(CC)c1Nc1c(N[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)c(=O)c(=O)c1=O,5,33.55025268,-0.28703,-0.03269,-7.810488142,-0.889540666,8.044006014 00685808_DHBD, CCc1cccc(CC)c1Nc1c(N[C@H](c2ccccc2)S(=O)(=O)c2ccc(C)cc2)c(=O)c1=O,2,45.3701993,-0.28753,0.00281,-7.824093842,0.076464034,12.69961756 00685888_DHBD, CCc1cccc(CC)c1Nc1c(N[C@]23CCC[C@@H](CCC2)C32Oc3ccccc3O2)c(=O)c1=O,2,34.79240825,-0.27737,0.02743,-7.547626018,0.746408702,15.92838253 00686142_DHBD, CCc1cccc(CC)c1Nc1c(Nc2cc(OC)ccc2O)c1=O,4,56.1891391,-0.26911,0.03409,-7.322859854,0.927636626,16.80180148 00686254_DHBD, CCc1cccc(CC)c1Nc1c(Nc2ccc(C(N)=O)cc2)c1=O,4,53.40384094,-0.2809,0.0154,-7.64368226,0.41905556,14.35072036 00686349_DHBD, CCc1cccc(CC)c1Nc1c(Nc2ccc(O)cc2)c(=S)c1=S,3,0.139130518,-0.262,-0.01041,-7.1293868,-0.283270674,10.96589405 00686413_DHBD, CCc1cccc(CC)c1Nc1c(Nc2ccc([N+](=O)[O-])cn2)c(=S)c1=S,3,44.50089667,-0.2845,-0.0462,-7.7416433,-1.25716668,6.272250747 00686922_DHBD, CCc1nn(C)c(C(=O)NC(=O)NC(=O)[C@@H]2SC(N)=C(C#N)[C@H]2c2cccs2)c1Cl,0,27.93598703,-0.32182,-0.00799,-8.757172748,-0.217419086,11.2832625 00687728_DHBD, CCc1nn(C)c(C(=O)NC(=S)NS(=O)(=O)C(F)(F)F)c1Cl,1,45.41970944,-0.32292,-0.03124,-8.787105288,-0.850084136,8.234164796 00688044_DHBD, CCc1nn(C)c(C(=O)NC(=S)Nc2ccccc2C#Cc2cc([N+](=O)[O-])ccc2O)c1Cl,1,38.55430003,-0.29809,-0.03671,-8.111446226,-0.998930494,7.516807186 00688314_DHBD, CCc1nn(C)c(C(=O)NS(=O)(=O)NC[C@@H]2CCCN2)c1Cl,6,28.18232556,-0.32889,0.00892,-8.949557346,0.242725688,13.50090732 00688506_DHBD, CCc1nn(C)c(C(=O)NS(=O)(=O)Nc2cc(-c3ccccn3)cc(-c3ccccn3)c2)c1Cl,6,5.300096504,-0.31238,-0.00647,-8.500297132,-0.176057758,11.48260136 00688560_DHBD, CCc1nn(C)c(C(=O)NS(=O)(=O)Nc2ccc(C#Cc3ccc(C)cc3)cc2)c1Cl,6,24.55081068,-0.28636,-0.01284,-7.792256504,-0.349394376,10.64721416 00688717_DHBD, CCc1nn(C)c(C(=O)NS(=O)(=O)Nc2nnc(-c3ccncc3)s2)c1Cl,6,36.73951621,-0.3293,-0.0214,-8.96071402,-0.58232396,9.524621631 00689480_DHBD, CCc1nn(C)c(C(=O)Nc2c(NCCc3ccc(Br)s3)c(=S)c2=S)c1Cl,3,36.17641232,-0.29319,-0.0372,-7.978110366,-1.01226408,7.452546632 00689481_DHBD, CCc1nn(C)c(C(=O)Nc2c(NCCc3ccc(Br)s3)c2=O)c1Cl,4,9.51131133,-0.30586,0.00605,-8.322878804,0.16462897,13.12452408 00689538_DHBD, CCc1nn(C)c(C(=O)Nc2c(NC[C@@H]3CCC4=NN(c5ccccc5)[C]N43)c(=O)c(=O)c2=O)c1Cl,5,47.26998264,-0.30604,-0.05603,-8.327776856,-1.524654742,4.983105352 00689614_DHBD, CCc1nn(C)c(C(=O)Nc2c(NCc3ccc(C(=O)c4ccc(C)cc4)cc3)c(=O)c(=O)c2=O)c1Cl,5,73.44544609,-0.31893,-0.05665,-8.678531802,-1.54152581,4.90179608 00690099_DHBD, CCc1nn(C)c(C(=O)Nc2c(N[C@H](CN=P(c3ccc(OC)cc3)(c3ccc(OC)cc3)c3ccc(OC)cc3)c3ccccc3)c(=O)c2=O)c1Cl,2,8.585364001,-0.28775,-0.00433,-7.83008035,-0.117825362,11.76324949 00690164_DHBD, CCc1nn(C)c(C(=O)Nc2c(N[C@H]3CCCc4ccccc43)c(=S)c2=S)c1Cl,3,28.85854561,-0.28848,-0.03714,-7.849944672,-1.010631396,7.460415271 00690508_DHBD, CCc1nn(C)c(C(=O)Nc2c(Nc3ccc(/C=[N+](\[O-])C(C)(C)C)cc3)c(=S)c2=S)c1Cl,3,58.04543448,-0.27733,-0.03655,-7.546537562,-0.99457667,7.537790224 00691550_DHBD, CN(/C(=N\NC(=O)c1ccccc1O)C(C)(C)NC(=O)Nc1ccccc1SC(C)(C)C)c1ccccc1,0,23.03345376,-0.28566,0.01461,-7.773208524,0.397558554,14.24711661 00691640_DHBD, CN(/C(=N\NC(=O)c1ccccc1O)C(C)(C)NC(=S)NC(=O)c1ccccc1)c1ccccc1,1,23.94153904,-0.28213,0.00939,-7.677152282,0.255515046,13.562545 00691860_DHBD, CN(/C(=N\NC(=O)c1ccccc1O)C(C)(C)NC(=S)Nc1ccc(Br)cn1)c1ccccc1,1,40.2680079,-0.28938,0.00184,-7.874434932,0.050068976,12.57240789 00692099_DHBD, CN(/C(=N\NC(=O)c1ccccc1O)C(C)(C)NS(=O)(=O)NCCc1c[nH]c2ccccc12)c1ccccc1,6,20.2391284,-0.27763,0.0264,-7.554700982,0.71838096,15.79330422 00692284_DHBD, CN(/C(=N\NC(=O)c1ccccc1O)C(C)(C)NS(=O)(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)NC1=O)c1ccccc1,6,0.581650908,-0.2911,0.00363,-7.92123854,0.098777382,12.80715563 00692867_DHBD, CN(/C(=N\NC(=O)c1ccccc1O)C(C)(C)Nc1c(NCCSCc2ccccn2)c(=S)c1=S)c1ccccc1,3,29.08494258,-0.27197,-0.00674,-7.400684458,-0.183404836,11.44719248 00692936_DHBD, CN(/C(=N\NC(=O)c1ccccc1O)C(C)(C)Nc1c(NC[C@@H]2CCCN2)c1=O)c1ccccc1,4,36.50403132,-0.28034,0.02555,-7.628443876,0.69525127,15.68183183 00692966_DHBD, CN(/C(=N\NC(=O)c1ccccc1O)C(C)(C)Nc1c(NCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c(=O)c1=O)c1ccccc1,2,7.849413783,-0.28552,-0.00919,-7.769398928,-0.250072766,11.12588971 00693176_DHBD, CN(/C(=N\NC(=O)c1ccccc1O)C(C)(C)Nc1c(N[C@@H]2c3ccccc3C[C@@H]2O)c1=O)c1ccccc1,4,1.805097686,-0.27735,0.01874,-7.54708179,0.509941636,14.78874128 00693368_DHBD, CN(/C(=N\NC(=O)c1ccccc1O)C(C)(C)Nc1c(Nc2cc(C(C)(C)C)nn2-c2ccccc2)c1=O)c1ccccc1,4,4.931788248,-0.28349,-0.00419,-7.714159786,-0.114015766,11.78160965 00693485_DHBD, CN(/C(=N\NC(=O)c1ccccc1O)C(C)(C)Nc1c(Nc2ccc(C(=O)O)c(O)c2)c(=O)c(=O)c1=O)c1ccccc1,5,69.49332822,-0.297,-0.0524,-8.0817858,-1.42587736,5.459158026 00693852_DHBD, CN(/C(=N\NC(=O)c1ccccc1O)C(C)(C)Nc1c(Nc2nc3nc(N)ncc3cc2-c2c(Cl)cccc2Cl)c1=O)c1ccccc1,4,32.49720051,-0.27239,-0.01451,-7.412113246,-0.394837414,10.4282037 00694184_DHBD, CN(C(=O)OC(C)(C)C)c1nc2c(I)c(NC(=O)Nc3cc([N+](=O)[O-])ccc3Cl)ccc2s1,0,38.79299883,-0.29188,-0.03593,-7.942463432,-0.977705602,7.619099496 00694558_DHBD, CN(C(=O)OC(C)(C)C)c1nc2c(I)c(NC(=S)Nc3cc(C(C)(C)C)cc4c3O[C@](C(=O)Nc3ccccn3)(c3ccccc3)CC4)ccc2s1,1,22.08229414,-0.2808,0.01718,-7.64096112,0.467491852,14.58415666 00694769_DHBD, CN(C(=O)OC(C)(C)C)c1nc2c(I)c(NS(=O)(=O)NC(C)(C)C)ccc2s1,6,17.80612966,-0.30003,0.0155,-8.164236342,0.4217767,14.36383476 00694906_DHBD, CN(C(=O)OC(C)(C)C)c1nc2c(I)c(NS(=O)(=O)N[C@H](C(=O)N3CCC[C@@H]3c3ccccc3)C(C)(C)C)ccc2s1,6,18.0811458,-0.2935,0.0146,-7.9865459,0.39728644,14.24580517 00695237_DHBD, CN(C(=O)OC(C)(C)C)c1nc2c(I)c(Nc3c(NC(=O)c4c(F)cccc4F)c3=O)ccc2s1,4,62.08283944,-0.29004,0.00646,-7.892394456,0.175785644,13.17829312 00695250_DHBD, CN(C(=O)OC(C)(C)C)c1nc2c(I)c(Nc3c(NC(=O)c4ccc(-c5ccccc5)cc4)c(=O)c(=O)c3=O)ccc2s1,5,104.3000638,-0.29704,-0.04546,-8.082874256,-1.237030244,6.369297297 00695462_DHBD, CN(C(=O)OC(C)(C)C)c1nc2c(I)c(Nc3c(NCC(=O)NCC(=O)O)c(=O)c(=O)c3=O)ccc2s1,5,52.79334444,-0.28066,-0.03426,-7.637151524,-0.932262564,7.838109954 00695497_DHBD, CN(C(=O)OC(C)(C)C)c1nc2c(I)c(Nc3c(NCCC(=O)O)c3=O)ccc2s1,4,19.92078156,-0.26761,0.02198,-7.282042754,0.598106572,15.2136478 00695522_DHBD, CN(C(=O)OC(C)(C)C)c1nc2c(I)c(Nc3c(NCCCCc4c[nH]cn4)c(=O)c(=O)c3=O)ccc2s1,5,46.83729568,-0.26935,-0.03514,-7.32939059,-0.956208596,7.722703246 00695545_DHBD, CN(C(=O)OC(C)(C)C)c1nc2c(I)c(Nc3c(NCCCc4c[nH]cn4)c3=O)ccc2s1,4,52.0444759,-0.27369,0.00653,-7.447488066,0.177690442,13.18747319 00695577_DHBD, CN(C(=O)OC(C)(C)C)c1nc2c(I)c(Nc3c(NCCNCc4ccccn4)c3=O)ccc2s1,4,34.77915994,-0.27491,0.01332,-7.480685974,0.362455848,14.07794087 00695796_DHBD, CN(C(=O)OC(C)(C)C)c1nc2c(I)c(Nc3c(N[C@@H](Cc4c[nH]cn4)C(=O)O)c(=S)c3=S)ccc2s1,3,26.6810027,-0.27703,-0.03144,-7.538374142,-0.855526416,8.207935998 00695828_DHBD, CN(C(=O)OC(C)(C)C)c1nc2c(I)c(Nc3c(N[C@@H](c4ccccc4)[C@@H](N)c4ccccc4)c(=S)c3=S)ccc2s1,3,5.044572776,-0.26092,-0.01694,-7.099998488,-0.460961116,10.10952381 00695898_DHBD, CN(C(=O)OC(C)(C)C)c1nc2c(I)c(Nc3c(N[C@@H]4[C@@H](CC5CCCCC5)[C@H]5CC[C@]4(C)C5(C)C)c(=O)c(=O)c3=O)ccc2s1,5,58.91864255,-0.27922,-0.02611,-7.597967108,-0.710489654,8.906933451 00695933_DHBD, CN(C(=O)OC(C)(C)C)c1nc2c(I)c(Nc3c(N[C@H](CN4CCCCC4)C(C)(C)C)c3=O)ccc2s1,4,25.29251093,-0.26931,0.009,-7.328302134,0.2449026,13.51139884 00696045_DHBD, CN(C(=O)OC(C)(C)C)c1nc2c(I)c(Nc3c(Nc4c(F)c(F)c(F)c(F)c4F)c3=O)ccc2s1,4,65.83235814,-0.28379,0.00392,-7.722323206,0.106668688,12.84518739 00696300_DHBD, CN(C(=O)OC(C)(C)C)c1nc2c(I)c(Nc3c(Nc4ccc(NS(C)(=O)=O)c(Oc5ccccc5)c4)c(=S)c3=S)ccc2s1,3,29.67681777,-0.26926,-0.01522,-7.326941564,-0.414157508,10.33509147 00696319_DHBD, CN(C(=O)OC(C)(C)C)c1nc2c(I)c(Nc3c(Nc4ccc(S(N)(=O)=O)cc4Br)c(=O)c3=O)ccc2s1,2,52.31166602,-0.29108,-0.00421,-7.920694312,-0.114559994,11.77898677 00696371_DHBD, CN(C(=O)OC(C)(C)C)c1nc2c(I)c(Nc3c(Nc4ccc5oc(=O)ccc5c4)c(=O)c3=O)ccc2s1,2,42.08715927,-0.27957,-0.02918,-7.607491098,-0.794028652,8.50432141 00696424_DHBD, CN(C(=O)OC(C)(C)C)c1nc2c(I)c(Nc3c(Nc4cccc5cccnc45)c(=S)c3=S)ccc2s1,3,25.31452498,-0.25937,-0.02585,-7.057820818,-0.70341469,8.941030887 00696440_DHBD, CN(C(=O)OC(C)(C)C)c1nc2c(I)c(Nc3c(Nc4ccccc4-c4ccccc4)c(=S)c3=S)ccc2s1,3,16.50131722,-0.26303,-0.02145,-7.157414542,-0.58368453,9.518064431 00696521_DHBD, CN(C(=O)OC(C)(C)C)c1nc2c(I)c(Nc3c(Nc4ccccc4Nc4cccc5cccnc45)c3=O)ccc2s1,4,75.00992988,-0.2643,-0.00069,-7.19197302,-0.018775866,12.24061361 00696920_DHBD, CN(C)C(=O)[C@@H](NC(=O)Nc1cc(Cl)ccc1O)C(C)(C)C,0,17.67796657,-0.28657,0.04603,-7.797970898,1.252540742,18.36766069 00697031_DHBD, CN(C)C(=O)[C@@H](NC(=O)Nc1nc2ccccc2[nH]1)C(C)(C)C,0,12.43164956,-0.27877,0.04988,-7.585721978,1.357304632,18.87256504 00697215_DHBD, CN(C)C(=O)[C@@H](NC(=S)NP(=O)(N(C)C=O)N(CCCl)CCCl)C(C)(C)C,1,28.8928126,-0.2978,0.03763,-8.10355492,1.023964982,17.2660512 00697249_DHBD, CN(C)C(=O)[C@@H](NC(=S)N[C@@H]1CCCC[C@H]1n1cncc1-c1ccccc1)C(C)(C)C,1,14.9093259,-0.29085,0.02315,-7.91443569,0.62994391,15.36708626 00697493_DHBD, CN(C)C(=O)[C@@H](NS(=O)(=O)NC(=O)c1ccc(Cl)nc1)C(C)(C)C,6,35.14189003,-0.35357,-0.01184,-9.621134698,-0.322182976,10.77835815 00697601_DHBD, CN(C)C(=O)[C@@H](NS(=O)(=O)NCc1ccc(Cl)cc1)C(C)(C)C,6,71.40776064,-0.32885,0.02909,-8.94846889,0.791579626,16.14608155 00698120_DHBD, CN(C)C(=O)[C@@H](Nc1c(NC(C)(C)C(=O)O)c(=S)c1=S)C(C)(C)C,3,10.14045094,-0.27128,-0.00941,-7.381908592,-0.256059274,11.09703804 00698131_DHBD, CN(C)C(=O)[C@@H](Nc1c(NC(CO)(CO)CO)c(=O)c1=O)C(C)(C)C,2,29.66601299,-0.29489,0.02112,-8.024369746,0.574704768,15.10086397 00698266_DHBD, CN(C)C(=O)[C@@H](Nc1c(NCCCC(N)=O)c(=O)c(=O)c1=O)C(C)(C)C,5,32.35328263,-0.28149,-0.02514,-7.659736986,-0.684094596,9.034143118 00698403_DHBD, CN(C)C(=O)[C@@H](Nc1c(NC[C@@H](O)c2ccccc2)c(=O)c1=O)C(C)(C)C,2,18.3201885,-0.28134,0.03356,-7.655655276,0.913214584,16.73229517 00698424_DHBD, CN(C)C(=O)[C@@H](Nc1c(NC[C@@H]2CCCO2)c(=S)c1=S)C(C)(C)C,3,11.03497951,-0.26925,-0.00462,-7.32666945,-0.125716668,11.72521774 00698481_DHBD, CN(C)C(=O)[C@@H](Nc1c(NCc2ccc3oc(=O)ccc3c2)c1=O)C(C)(C)C,4,0.712362181,-0.29512,-0.01913,-8.030628368,-0.520554082,9.822318482 00698849_DHBD, CN(C)C(=O)[C@@H](Nc1c(Nc2cc(C#N)nn2-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1=O)C(C)(C)C,4,28.18712094,-0.30299,-0.02064,-8.244782086,-0.561643296,9.624291061 00699405_DHBD, CN(C)C(=O)[C@@H](Nc1c(Nc2nnc(/C=C/c3ccccc3)s2)c1=O)C(C)(C)C,4,20.10044955,-0.28199,-0.00856,-7.673342686,-0.232929584,11.20851043 00699560_DHBD, CN(C)Cc1ccc(CSCCNC(=O)NCCc2ccccc2Cl)o1,0,35.90009812,-0.2782,0.04503,-7.57021148,1.225329342,18.2365167 00699651_DHBD, CN(C)Cc1ccc(CSCCNC(=O)N[C@H]2C[C@H](N3CCCCCC3)c3ccccc3N(C)C2=O)o1,0,30.15856097,-0.28903,0.04095,-7.864910942,1.11430683,17.70144924 00699866_DHBD, CN(C)Cc1ccc(CSCCNC(=S)NC(=O)c2ccc(C(F)(F)F)cc2)o1,1,24.63281948,-0.29728,-0.0157,-8.089404992,-0.42721898,10.27214236 00699964_DHBD, CN(C)Cc1ccc(CSCCNC(=S)NC[C@@H](O)c2ccccc2)o1,1,11.31232591,-0.26984,0.03407,-7.342724176,0.927092398,16.7991786 00699982_DHBD, CN(C)Cc1ccc(CSCCNC(=S)NCc2ccc3ccc4cccc5ccc2c3c45)o1,1,20.59007804,-0.27347,-0.01734,-7.441501558,-0.471845676,10.05706622 00700403_DHBD, CN(C)Cc1ccc(CSCCNS(=O)(=O)N[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(C)(C)C)o1,6,19.19333561,-0.2892,0.01346,-7.86953688,0.366265444,14.09630103 00700558_DHBD, CN(C)Cc1ccc(CSCCNS(=O)(=O)Nc2cccc3cccnc23)o1,6,91.57097574,-0.28645,-0.01656,-7.79470553,-0.450620784,10.15935853 00701028_DHBD, CN(C)Cc1ccc(CSCCNc2c(NCCC(C)(C)C)c2=O)o1,4,58.66652503,-0.27618,0.04349,-7.515244452,1.183423786,18.03455496 00701081_DHBD, CN(C)Cc1ccc(CSCCNc2c(NCCN(Cc3ccccn3)Cc3ccccn3)c(=O)c(=O)c2=O)o1,5,40.02788872,-0.28519,-0.023,-7.760419166,-0.6258622,9.314791251 00701673_DHBD, CN(C)Cc1ccc(CSCCNc2c(Nc3cc(Cl)cc(Cl)c3Cl)c(=O)c(=O)c2=O)o1,5,50.76967018,-0.28575,-0.04574,-7.77565755,-1.244649436,6.332576981 00701677_DHBD, CN(C)Cc1ccc(CSCCNc2c(Nc3cc(Cl)cc4c3O[C@](CO)(CN3CCCC3)CC4(C)C)c(=O)c(=O)c2=O)o1,5,45.11785272,-0.28649,-0.04261,-7.795793986,-1.159477754,6.743057661 00701769_DHBD, CN(C)Cc1ccc(CSCCNc2c(Nc3ccc(C(F)(F)F)cc3)c(=O)c(=O)c2=O)o1,5,45.5624605,-0.29856,-0.04566,-8.124235584,-1.242472524,6.3430685 00702198_DHBD, CN(C)Cc1ccc(CSCCNc2c(Nc3nonc3/C=C/c3ccccc3)c(=O)c2=O)o1,2,16.26163982,-0.2955,-0.01718,-8.0409687,-0.467491852,10.07804926 00702404_DHBD, CN(C)[C@@H]1CCCC[C@H]1NC(=O)N[C@@H]1CCc2ccccc21,0,35.3465309,-0.29316,0.05326,-7.977294024,1.449279164,19.31583172 00702509_DHBD, CN(C)[C@@H]1CCCC[C@H]1NC(=O)Nc1ccc(S(N)(=O)=O)cc1,0,26.9506373,-0.3029,0.02106,-8.24233306,0.573072084,15.09299533 00702542_DHBD, CN(C)[C@@H]1CCCC[C@H]1NC(=O)Nc1ccccc1/N=C/c1ccc(Cl)cc1,0,13.1603683,-0.2795,-0.01708,-7.6055863,-0.464770712,10.09116366 00702756_DHBD, CN(C)[C@@H]1CCCC[C@H]1NC(=S)NCc1nccn1C,1,21.19646293,-0.27744,0.05861,-7.549530816,1.594860154,20.01745205 00702795_DHBD, CN(C)[C@@H]1CCCC[C@H]1NC(=S)N[C@@H]1c2ccccc2C[C@@H]1O,1,20.86816832,-0.28905,0.03973,-7.86545517,1.081108922,17.54145357 00702964_DHBD, CN(C)[C@@H]1CCCC[C@H]1NC(=S)Nc1nc2nc(N)ncc2cc1-c1c(Cl)cccc1Cl,1,65.66966636,-0.29143,-0.00906,-7.930218302,-0.246535284,11.14293843 00702991_DHBD, CN(C)[C@@H]1CCCC[C@H]1NS(=O)(=O)NC(=O)C1CC1,6,96.65347591,-0.32787,0.07436,-8.921801718,2.023439704,22.08296985 00703032_DHBD, CN(C)[C@@H]1CCCC[C@H]1NS(=O)(=O)NC(=O)c1cccc(C(F)(F)F)c1,6,73.50874888,-0.29876,-0.01044,-8.129677864,-0.284087016,10.96195973 00703094_DHBD, CN(C)[C@@H]1CCCC[C@H]1NS(=O)(=O)NCCCl,6,74.55400159,-0.30341,0.08218,-8.256210874,2.236232852,23.10851583 00703318_DHBD, CN(C)[C@@H]1CCCC[C@H]1NS(=O)(=O)Nc1ccccc1/N=C/c1ccc([N+](=O)[O-])cc1,6,78.38724636,-0.30626,-0.06103,-8.333763364,-1.660711742,4.327385415 00703621_DHBD, CN(C)[C@@H]1CCCC[C@H]1Nc1c(NC(=O)c2ccco2)c(=O)c1=O,2,17.76019026,-0.29348,-0.01021,-7.986001672,-0.277828394,10.99212285 00703719_DHBD, CN(C)[C@@H]1CCCC[C@H]1Nc1c(NC2c3ccccc3C=Cc3ccccc32)c1=O,4,32.31231913,-0.27231,0.00911,-7.409936334,0.247895854,13.52582468 00704064_DHBD, CN(C)[C@@H]1CCCC[C@H]1Nc1c(N[C@@H](CO)Cc2ccccc2)c(=O)c(=O)c1=O,5,54.57269984,-0.28963,-0.02965,-7.881237782,-0.80681801,8.442683736 00704096_DHBD, CN(C)[C@@H]1CCCC[C@H]1Nc1c(N[C@@H](c2ccccc2)P(=O)(Oc2ccccc2)Oc2ccccc2)c(=O)c(=O)c1=O,5,24.94079577,-0.28356,-0.02438,-7.716064584,-0.663413932,9.133812549 00704304_DHBD, CN(C)[C@@H]1CCCC[C@H]1Nc1c(Nc2c(Cl)cc(Cl)cc2Cl)c(=O)c(=O)c1=O,5,55.3222834,-0.29326,-0.03984,-7.980015164,-1.084102176,7.106326506 00704755_DHBD, CN(C)[C@@H]1CCCC[C@H]1Nc1c(Nc2ccccc2C#Cc2ccccc2B(O)O)c1=O,4,55.46729611,-0.26447,-0.00389,-7.196598958,-0.105852346,11.82095285 00704966_DHBD, CN(C)c1ccc(/C=C/C=N/c2ccccc2NC(=O)NC(=O)c2ccc(Cl)cc2Cl)cc1,0,11.73125009,-0.26578,-0.03051,-7.232245892,-0.830219814,8.329899907 00705144_DHBD, CN(C)c1ccc(/C=C/C=N/c2ccccc2NC(=O)N[C@H]2[C@@H](COC(=O)n3ccnc3)C[C@H]3C[C@@H]2C3(C)C)cc1,0,10.4951062,-0.27209,-0.02153,-7.403949826,-0.585861442,9.507572912 00705767_DHBD, CN(C)c1ccc(/C=C/C=N/c2ccccc2NS(=O)(=O)NC(=O)c2ccccc2Cl)cc1,6,25.20101057,-0.26746,-0.016,-7.277961044,-0.4353824,10.23279916 00705956_DHBD, CN(C)c1ccc(/C=C/C=N/c2ccccc2NS(=O)(=O)Nc2cc(-c3ccccn3)cc(-c3ccccn3)c2)cc1,6,13.18376099,-0.27421,-0.02216,-7.461637994,-0.603004624,9.4249522 00706314_DHBD, CN(C)c1ccc(/C=C/C=N/c2ccccc2Nc2c(NC(=O)c3cccc(F)c3)c(=O)c(=O)c2=O)cc1,5,55.89229235,-0.26903,-0.04007,-7.320682942,-1.090360798,7.076163388 00706479_DHBD, CN(C)c1ccc(/C=C/C=N/c2ccccc2Nc2c(NCC(=O)O)c(=O)c2=O)cc1,2,52.09702991,-0.26597,-0.02171,-7.237416058,-0.590759494,9.483966995 00707401_DHBD, CN(C)c1ccc(/C=C/C=N/c2ccccc2Nc2c(Nc3cccc(/N=N/c4cc(C(=O)N5CCCC5)cc(C(=O)N5CCCC5)c4)c3)c2=O)cc1,4,13.23134505,-0.25722,-0.01458,-6.999316308,-0.396742212,10.41902362 00707642_DHBD, CN(C)c1ccc(/C=C/C=N/c2ccccc2Nc2c(Nc3nnc(-c4ccc(Cl)cc4Cl)s3)c(=O)c(=O)c2=O)cc1,5,77.98232596,-0.26382,-0.04616,-7.178911548,-1.256078224,6.277496506 00707782_DHBD, CN(C)c1ccc(NC(=O)NCCC2=CCCCC2)cc1,0,32.27619892,-0.24946,0.06206,-6.788155844,1.688739484,20.46989881 00708184_DHBD, CN(C)c1ccc(NC(=S)NCCCc2c[nH]cn2)cc1,1,0.218647253,-0.24684,0.06079,-6.716861976,1.654181006,20.30334594 00708539_DHBD, CN(C)c1ccc(NS(=O)(=O)NC(c2cc3ccccc3c3ccccc23)c2cc3ccccc3c3ccccc23)cc1,6,12.60164745,-0.27122,0.00708,-7.380275908,0.192656712,13.25960239 00709360_DHBD, CN(C)c1ccc(Nc2c(NCCSCc3c[nH]cn3)c2=O)cc1,4,7.429346365,-0.25408,0.04748,-6.913872512,1.291997272,18.55781947 00709644_DHBD, CN(C)c1ccc(Nc2c(N[C@@H]3CCCC[C@H]3NC(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2=O)cc1,4,40.77600539,-0.26501,-0.00091,-7.211293114,-0.024762374,12.21176193 00710008_DHBD, CN(C)c1ccc(Nc2c(Nc3ccc(C/C=N\OC(C)(C)C)cc3)c2=O)cc1,4,0.063629494,-0.24724,0.0419,-6.727746536,1.14015766,17.82603602 00710162_DHBD, CN(C)c1ccc(Nc2c(Nc3cccc(B(O)O)c3)c(=O)c2=O)cc1,2,26.35736842,-0.25737,0.00715,-7.003398018,0.19456151,13.26878247 00710176_DHBD, CN(C)c1ccc(Nc2c(Nc3cccc(Cl)c3Cl)c2=O)cc1,4,57.77377091,-0.25681,0.02077,-6.988159634,0.565180778,15.05496357 00710465_DHBD, CN(C)c1ccc2ccccc2c1-c1c(NC(=O)NC(=O)c2c(F)cccc2F)ccc2ccccc12,0,41.37529765,-0.27119,-0.00236,-7.379459566,-0.064218904,12.02160315 00710637_DHBD, CN(C)c1ccc2ccccc2c1-c1c(NC(=O)N[C@H](C(=O)NCc2ccccc2)C(C)(C)C)ccc2ccccc12,0,4.320013858,-0.26659,0.00512,-7.254287126,0.139322368,13.00256017 00710795_DHBD, CN(C)c1ccc2ccccc2c1-c1c(NC(=O)Nc2nc(-c3ccccc3)cs2)ccc2ccccc12,0,1.940217174,-0.26842,0.00219,-7.304083988,0.059592966,12.61830829 00711526_DHBD, CN(C)c1ccc2ccccc2c1-c1c(NS(=O)(=O)Nc2ccc3c(c2)CC[C@@]32OC(=O)NC2=O)ccc2ccccc12,6,21.12997983,-0.26937,0.0035,-7.329934818,0.0952399,12.79010691 00711779_DHBD, CN(C)c1ccc2ccccc2c1-c1c(Nc2c(NC(=O)c3ccc(C(F)(F)F)cc3)c(=S)c2=S)ccc2ccccc12,3,45.35860246,-0.26721,-0.04387,-7.271158194,-1.193764118,6.577816237 00712018_DHBD, CN(C)c1ccc2ccccc2c1-c1c(Nc2c(NCCC(N)=O)c(=O)c2=O)ccc2ccccc12,2,10.96080482,-0.27146,-0.00455,-7.386806644,-0.12381187,11.73439782 00712987_DHBD, CN(C)c1ccc2ccccc2c1-c1c(Nc2c(Nc3ccccc3B(F)F)c(=S)c2=S)ccc2ccccc12,3,3.650997489,-0.27156,-0.02717,-7.389527784,-0.739333738,8.767920824 00713438_DHBD, CN(C=O)P(=O)(NC(=O)Nc1ccc(/C=[N+](\[O-])C(C)(C)C)cc1)N(CCCl)CCCl,0,2.255135191,-0.27548,0.00626,-7.496196472,0.170343364,13.15206432 00713446_DHBD, CN(C=O)P(=O)(NC(=O)Nc1ccc(C(=O)O)c(O)c1)N(CCCl)CCCl,0,12.94260022,-0.32105,0.00358,-8.73621997,0.097416812,12.80059843 00713546_DHBD, CN(C=O)P(=O)(NC(=O)Nc1nnc(-c2ccccc2F)s1)N(CCCl)CCCl,0,25.00158508,-0.31361,-0.00222,-8.533767154,-0.060409308,12.03996331 00713652_DHBD, CN(C=O)P(=O)(NC(=S)NCC1CCCCC1)N(CCCl)CCCl,1,18.66705681,-0.30457,0.03039,-8.287776098,0.826954446,16.31656873 00714215_DHBD, CN(C=O)P(=O)(NS(=O)(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)N(CCCl)CCCl,6,43.10105341,-0.32817,0.00934,-8.929965138,0.254154476,13.5559878 00714748_DHBD, CN(C=O)P(=O)(Nc1c(NCCCN2CCCC2=O)c(=O)c(=O)c1=O)N(CCCl)CCCl,5,24.24346358,-0.29872,-0.02897,-8.128589408,-0.788314258,8.531861647 00714877_DHBD, CN(C=O)P(=O)(Nc1c(NC[C@@H]2CCCCC2=O)c(=O)c1=O)N(CCCl)CCCl,2,23.18038514,-0.30649,0.00865,-8.340021986,0.23537861,13.46549845 00714944_DHBD, CN(C=O)P(=O)(Nc1c(NCc2ccc3oc(=O)ccc3c2)c(=O)c(=O)c1=O)N(CCCl)CCCl,5,36.83592381,-0.31772,-0.05204,-8.645606008,-1.416081256,5.506369861 00715124_DHBD, CN(C=O)P(=O)(Nc1c(N[C@H](CN2CCCCC2)C(C)(C)C)c(=O)c(=O)c1=O)N(CCCl)CCCl,5,40.83651444,-0.29647,-0.04071,-8.067363758,-1.107776094,6.992231237 00715367_DHBD, CN(C=O)P(=O)(Nc1c(Nc2cc[nH]n2)c1=O)N(CCCl)CCCl,4,25.05981184,-0.28957,0.04774,-7.879605098,1.299072236,18.59191691 00715373_DHBD, CN(C=O)P(=O)(Nc1c(Nc2ccc(-c3cn(Cc4ccccn4)nn3)cc2)c(=O)c1=O)N(CCCl)CCCl,2,13.6632852,-0.28736,-0.01165,-7.819467904,-0.31701281,10.80327551 00715465_DHBD, CN(C=O)P(=O)(Nc1c(Nc2ccc(F)cc2)c(=O)c1=O)N(CCCl)CCCl,2,13.86523255,-0.30197,-0.00985,-8.217026458,-0.26803229,11.03933468 00715714_DHBD, CN(C=O)P(=O)(Nc1c(Nc2ccccc2SCc2ccccc2)c(=S)c1=S)N(CCCl)CCCl,3,20.27895998,-0.2881,-0.036,-7.83960434,-0.9796104,7.609919417 00715740_DHBD, CN(C=O)P(=O)(Nc1c(Nc2nc(-c3ccccc3)n[nH]2)c(=O)c(=O)c1=O)N(CCCl)CCCl,5,43.94760062,-0.30712,-0.07287,-8.357165168,-1.982894718,2.774640606 00715924_DHBD, CN(CCO)[C@@H]1CCCC[C@H]1NC(=O)NC1CCCCC1,0,6.093127149,-0.27573,0.07519,-7.502999322,2.046025166,22.19181936 00716162_DHBD, CN(CCO)[C@@H]1CCCC[C@H]1NC(=O)Nc1cccc(CO)c1,0,7.733328651,-0.28984,0.04968,-7.886952176,1.351862352,18.84633624 00716260_DHBD, CN(CCO)[C@@H]1CCCC[C@H]1NC(=S)NC(=O)[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2,1,51.90597268,-0.2822,0.03042,-7.67905708,0.827770788,16.32050305 00716612_DHBD, CN(CCO)[C@@H]1CCCC[C@H]1NC(=S)Nc1nonc1/C=C/c1ccccc1,1,21.03482799,-0.28167,-0.02282,-7.664635038,-0.620964148,9.338397169 00716618_DHBD, CN(CCO)[C@@H]1CCCC[C@H]1NS(=O)(=O)NC(=O)C(=O)C=O,6,91.05908712,-0.33093,-0.05102,-9.005068602,-1.388325628,5.640136728 00716714_DHBD, CN(CCO)[C@@H]1CCCC[C@H]1NS(=O)(=O)NCCC(=O)O,6,75.99321502,-0.29904,0.05652,-8.137297056,1.537988328,19.74336112 00717012_DHBD, CN(CCO)[C@@H]1CCCC[C@H]1Nc1c(NC(=O)/C=C/c2ccccc2)c(=O)c(=O)c1=O,5,52.30858385,-0.28958,-0.04574,-7.879877212,-1.244649436,6.332576981 00717286_DHBD, CN(CCO)[C@@H]1CCCC[C@H]1Nc1c(NC(CO)(CO)CO)c(=S)c1=S,3,5.513510231,-0.27289,-0.01126,-7.425718946,-0.306400364,10.85442166 00717291_DHBD, CN(CCO)[C@@H]1CCCC[C@H]1Nc1c(NC(CO)CO)c1=O,4,28.94895567,-0.27772,0.07943,-7.557150008,2.161401502,22.74786987 00717585_DHBD, CN(CCO)[C@@H]1CCCC[C@H]1Nc1c(NC[C@@]2(O)[C@H]([C@@H]3COC(C)(C)O3)O[C@H]3OC(C)(C)O[C@H]32)c(=O)c1=O,2,23.33266538,-0.29067,0.02006,-7.909537638,0.545860684,14.96185134 00717949_DHBD, CN(CCO)[C@@H]1CCCC[C@H]1Nc1c(Nc2c(F)c(F)nc(F)c2F)c(=O)c1=O,2,52.25463495,-0.30418,-0.00929,-8.277163652,-0.252793906,11.11277532 00718050_DHBD, CN(CCO)[C@@H]1CCCC[C@H]1Nc1c(Nc2cc(F)c(F)c(F)c2F)c(=S)c1=S,3,14.71513939,-0.27885,-0.02135,-7.58789889,-0.58096339,9.53117883 00718112_DHBD, CN(CCO)[C@@H]1CCCC[C@H]1Nc1c(Nc2ccc(C(=O)C(F)(F)F)cc2)c(=O)c(=O)c1=O,5,59.81160657,-0.29795,-0.05347,-8.10763663,-1.454993558,5.318833959 00718449_DHBD, CN(CCO)[C@@H]1CCCC[C@H]1Nc1c(Nc2nc(-c3ccccc3)n[nH]2)c(=O)c1=O,2,20.96625547,-0.28393,0.00812,-7.726132802,0.220956568,13.39599213 00718667_DHBD, CN(CNC(=O)NCCN1CCOCC1)[N+](=O)[O-],0,9.15396551,-0.30149,0.0163,-8.203964986,0.44354582,14.46874995 00718752_DHBD, CN(CNC(=O)N[C@H](CO)c1ccccc1)[N+](=O)[O-],0,24.47771207,-0.32881,0.01608,-8.947380434,0.437559312,14.43989827 00718853_DHBD, CN(CNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)NC1=O)[N+](=O)[O-],0,21.46616298,-0.31348,0.01029,-8.530229672,0.280005306,13.68057459 00718880_DHBD, CN(CNC(=O)Nc1ccccc1/N=C/c1ccc([N+](=O)[O-])cc1)[N+](=O)[O-],0,11.73169458,-0.30806,-0.04866,-8.382743884,-1.324106724,5.949636538 00718933_DHBD, CN(CNC(=S)NC(=O)/C=C/c1ccccc1)[N+](=O)[O-],1,40.10486851,-0.30386,-0.02702,-8.268456004,-0.735252028,8.787592422 00718935_DHBD, CN(CNC(=S)NC(=O)C(C)(C)C)[N+](=O)[O-],1,50.02645954,-0.30575,0.00676,-8.31988555,0.183949064,13.21763631 00718983_DHBD, CN(CNC(=S)NC(=O)c1cccc(F)c1)[N+](=O)[O-],1,21.74732421,-0.30973,-0.0167,-8.428186922,-0.45443038,10.14099837 00719274_DHBD, CN(CNC(=S)Nc1ccccc1N)[N+](=O)[O-],1,24.67408022,-0.28994,0.01456,-7.889673316,0.396197984,14.24055941 00719410_DHBD, CN(CNS(=O)(=O)NCC1CCCCC1)[N+](=O)[O-],6,90.5522317,-0.35547,0.00689,-9.672836358,0.187486546,13.23468503 00719644_DHBD, CN(CNS(=O)(=O)Nc1ccccc1/N=C/c1ccc([N+](=O)[O-])cc1)[N+](=O)[O-],6,13.42514809,-0.3152,-0.06044,-8.57703328,-1.644657016,4.404760368 00719954_DHBD, CN(CNc1c(NC(=O)c2ccoc2)c(=O)c(=O)c1=O)[N+](=O)[O-],5,54.79320744,-0.329,-0.05935,-8.9525506,-1.61499659,4.547707314 00720191_DHBD, CN(CNc1c(NCCSCc2c[nH]cn2)c(=O)c1=O)[N+](=O)[O-],2,21.35558726,-0.29637,0.00454,-8.064642618,0.123539756,12.92649666 00720229_DHBD, CN(CNc1c(NCCc2ccccn2)c1=O)[N+](=O)[O-],4,3.012727445,-0.29479,0.01284,-8.021648606,0.349394376,14.01499175 00720472_DHBD, CN(CNc1c(N[C@@H]2CCc3ccccc32)c(=S)c1=S)[N+](=O)[O-],3,0.876189122,-0.28177,-0.01668,-7.667356178,-0.453886152,10.14362125 00720522_DHBD, CN(CNc1c(N[C@H](Cc2ccccc2)C(=O)O)c(=O)c(=O)c1=O)[N+](=O)[O-],5,40.24612896,-0.31764,-0.04922,-8.643429096,-1.339345108,5.876195905 00720731_DHBD, CN(CNc1c(Nc2cc([N+](=O)[O-])ccc2Cl)c(=O)c1=O)[N+](=O)[O-],2,14.84582739,-0.31129,-0.04708,-8.470636706,-1.281112712,6.156844038 00720985_DHBD, CN(CNc1c(Nc2cccc3cc(C(=O)Nc4ccccc4)[nH]c23)c1=O)[N+](=O)[O-],4,11.77867447,-0.28038,-0.00618,-7.629532332,-0.168166452,11.52063312 00721248_DHBD, CN(Cc1ccccc1)C(=O)[C@H](NC(=O)NC(=O)OCc1ccccc1)C(C)(C)C,0,62.42906355,-0.32641,0.03419,-8.882073074,0.930357766,16.81491588 00721339_DHBD, CN(Cc1ccccc1)C(=O)[C@H](NC(=O)NCCN)C(C)(C)C,0,6.819083907,-0.31494,0.0449,-8.569958316,1.22179186,18.21946799 00721559_DHBD, CN(Cc1ccccc1)C(=O)[C@H](NC(=O)Nc1cccc2cnccc12)C(C)(C)C,0,16.31970563,-0.28942,0.00699,-7.875523388,0.190207686,13.24779943 00721629_DHBD, CN(Cc1ccccc1)C(=O)[C@H](NC(=S)NC(=O)CCCBr)C(C)(C)C,1,15.51064894,-0.27846,0.0263,-7.577286444,0.71565982,15.78018982 00721694_DHBD, CN(Cc1ccccc1)C(=O)[C@H](NC(=S)NC(c1ccc2ccccc2c1)c1ccc2ccccc2c1)C(C)(C)C,1,1.42789422,-0.2852,0.00006,-7.76069128,0.001632684,12.3389716 00721852_DHBD, CN(Cc1ccccc1)C(=O)[C@H](NC(=S)Nc1c(-c2ccccc2)nc(-c2ccccc2)nc1-c1ccccc1)C(C)(C)C,1,56.25074828,-0.28398,0.00348,-7.727493372,0.094695672,12.78748403 00722143_DHBD, CN(Cc1ccccc1)C(=O)[C@H](NS(=O)(=O)NCCc1ccc(O)cc1)C(C)(C)C,6,133.8946557,-0.3055,0.03978,-8.3130827,1.082469492,17.54801077 00722178_DHBD, CN(Cc1ccccc1)C(=O)[C@H](NS(=O)(=O)NS(=O)(=O)C(F)(F)F)C(C)(C)C,6,62.21320453,-0.32481,0.04965,-8.838534834,1.35104601,18.84240193 00722561_DHBD, CN(Cc1ccccc1)C(=O)[C@H](Nc1c(NC(=O)c2cc3ccccc3oc2=O)c(=S)c1=S)C(C)(C)C,3,8.125542862,-0.27334,-0.05809,-7.437964076,-1.580710226,4.712948738 00722796_DHBD, CN(Cc1ccccc1)C(=O)[C@H](Nc1c(NCC(F)(F)F)c(=O)c1=O)C(C)(C)C,2,18.87335719,-0.29832,0.02081,-8.117704848,0.566269234,15.06020933 00723676_DHBD, CN(Cc1ccccc1)C(=O)[C@H](Nc1c(Nc2ccc3ccc4cccc5ccc2c3c45)c(=O)c1=O)C(C)(C)C,2,18.72179199,-0.26362,-0.02309,-7.173469268,-0.628311226,9.302988292 00723729_DHBD, CN(Cc1ccccc1)C(=O)[C@H](Nc1c(Nc2cccc(Cl)c2Cl)c(=S)c1=S)C(C)(C)C,3,157.0934849,-0.26737,-0.00762,-7.275512018,-0.207350868,11.33178577 00723761_DHBD, CN(Cc1ccccc1)C(=O)[C@H](Nc1c(Nc2ccccc2)c(=S)c1=S)C(C)(C)C,3,22.73088046,-0.26996,-0.01694,-7.345989544,-0.460961116,10.10952381 00723836_DHBD, CN(Cc1ccccc1)C(=O)[C@H](Nc1c(Nc2ccccc2N)c(=O)c1=O)C(C)(C)C,2,33.29529949,-0.27158,0.02145,-7.390072012,0.58368453,15.14414148 00723973_DHBD, CN(Cc1ccccc1)C(=O)[C@H](Nc1c(Nc2nncs2)c(=S)c1=S)C(C)(C)C,3,7.635701645,-0.27859,-0.02916,-7.580823926,-0.793484424,8.506944289 00724163_DHBD, CN(Cc1ccccc1)[C@@H]1CCCC[C@H]1NC(=O)N[C@@H](Cc1ccccc1)C(N)=O,0,12.35466603,-0.28903,0.04684,-7.864910942,1.274581976,18.47388732 00724880_DHBD, CN(Cc1ccccc1)[C@@H]1CCCC[C@H]1NS(=O)(=O)NCCO,6,34.43190474,-0.30466,0.04046,-8.290225124,1.100973244,17.63718868 00724922_DHBD, CN(Cc1ccccc1)[C@@H]1CCCC[C@H]1NS(=O)(=O)NCc1nccn1C,6,2.781867597,-0.30043,0.0455,-8.175120902,1.2381187,18.29815438 00725076_DHBD, CN(Cc1ccccc1)[C@@H]1CCCC[C@H]1NS(=O)(=O)Nc1cccc(/N=N/c2cccc([N+](=O)[O-])c2)c1,6,53.1959455,-0.31077,-0.04594,-8.456486778,-1.250091716,6.306348183 00725346_DHBD, CN(Cc1ccccc1)[C@@H]1CCCC[C@H]1Nc1c(NC(=O)c2ccc3ccccc3c2)c(=S)c1=S,3,25.73323645,-0.28362,-0.03654,-7.717697268,-0.994304556,7.539101663 00725681_DHBD, CN(Cc1ccccc1)[C@@H]1CCCC[C@H]1Nc1c(NCCc2cccs2)c(=O)c1=O,2,25.6530375,-0.28009,0.03122,-7.621641026,0.849539908,16.42541824 00725702_DHBD, CN(Cc1ccccc1)[C@@H]1CCCC[C@H]1Nc1c(NC[C@@H](O)c2ccccc2)c(=S)c1=S,3,19.69502763,-0.26851,-0.00533,-7.306533014,-0.145036762,11.63210551 00725965_DHBD, CN(Cc1ccccc1)[C@@H]1CCCC[C@H]1Nc1c(N[C@H](C(=O)NCc2ccccc2)C(C)(C)C)c(=O)c1=O,2,2.591589273,-0.28311,0.02795,-7.703819454,0.76055863,15.9965774 00726824_DHBD, CN(Cc1ccccc1B(O)O)[C@@H]1CCCC[C@H]1NC(=O)NCN1CCCCC1,0,0.869775972,-0.28822,0.03701,-7.842869708,1.007093914,17.18474193 00727467_DHBD, CN(Cc1ccccc1B(O)O)[C@@H]1CCCC[C@H]1NS(=O)(=O)NC(=O)C1=CCCC1,6,52.9170487,-0.29238,0.00962,-7.956069132,0.261773668,13.59270812 00727572_DHBD, CN(Cc1ccccc1B(O)O)[C@@H]1CCCC[C@H]1NS(=O)(=O)NCCCn1ccnc1,6,10.70951792,-0.30501,0.02661,-8.299749114,0.724095354,15.82084446 00727584_DHBD, CN(Cc1ccccc1B(O)O)[C@@H]1CCCC[C@H]1NS(=O)(=O)NCCc1c[nH]c2ccccc12,6,8.817074436,-0.27312,0.03665,-7.431977568,0.99729781,17.13753009 00727615_DHBD, CN(Cc1ccccc1B(O)O)[C@@H]1CCCC[C@H]1NS(=O)(=O)NCc1ccc2ccc3cccc4ccc1c2c34,6,20.21134215,-0.26909,-0.01272,-7.322315626,-0.346129008,10.66295144 00727822_DHBD, CN(Cc1ccccc1B(O)O)[C@@H]1CCCC[C@H]1NS(=O)(=O)Nc1nc2c(Cl)cccc2s1,6,6.32309363,-0.30169,0.00923,-8.209407266,0.251161222,13.54156196 00727866_DHBD, CN(Cc1ccccc1B(O)O)[C@@H]1CCCC[C@H]1Nc1c(NC(=O)C(Cl)(Cl)Cl)c(=O)c(=O)c1=O,5,69.37059456,-0.31372,-0.05809,-8.536760408,-1.580710226,4.712948738 00727908_DHBD, CN(Cc1ccccc1B(O)O)[C@@H]1CCCC[C@H]1Nc1c(NC(=O)CCl)c(=S)c1=S,3,29.89416412,-0.28232,-0.03138,-7.682322448,-0.853893732,8.215804638 00728126_DHBD, CN(Cc1ccccc1B(O)O)[C@@H]1CCCC[C@H]1Nc1c(NC(CO)(CO)CO)c(=O)c(=O)c1=O,5,50.97294775,-0.29598,-0.04576,-8.054030172,-1.245193664,6.329954101 00728598_DHBD, CN(Cc1ccccc1B(O)O)[C@@H]1CCCC[C@H]1Nc1c(N[C@@H]2CCCC[C@H]2N(C)Cc2ccccc2B(O)O)c(=O)c(=O)c1=O,5,36.9863393,-0.27486,-0.02329,-7.479325404,-0.633753506,9.276759495 00729195_DHBD, CN(Cc1ccccc1B(O)O)[C@@H]1CCCC[C@H]1Nc1c(Nc2ccccc2B(F)F)c(=O)c1=O,2,18.10280704,-0.29252,-0.008,-7.959878728,-0.2176912,11.28195106 00729631_DHBD, CN1C(=O)C[C@H]([C@H](Cc2ccccc2)NC(=O)Nc2cc(CN3CCCC3)c(O)c(CN3CCCC3)c2)N1C,0,30.10134535,-0.27348,0.05147,-7.441773672,1.400570758,19.08108398 00729695_DHBD, CN1C(=O)C[C@H]([C@H](Cc2ccccc2)NC(=O)Nc2ccc3oc(=O)ccc3c2)N1C,0,32.78080659,-0.29427,-0.01203,-8.007498678,-0.327353142,10.75344079 00729768_DHBD, CN1C(=O)C[C@H]([C@H](Cc2ccccc2)NC(=S)NC(=O)/C=C/c2ccccc2)N1C,1,48.93731905,-0.29497,-0.02332,-8.026546658,-0.634569848,9.272825175 00730458_DHBD, CN1C(=O)C[C@H]([C@H](Cc2ccccc2)NS(=O)(=O)Nc2ccc3ccccc3c2-c2c(P(c3ccccc3)c3ccccc3)ccc3ccccc23)N1C,6,29.39474776,-0.27869,0.00327,-7.583545066,0.088981278,12.7599438 00731228_DHBD, CN1C(=O)C[C@H]([C@H](Cc2ccccc2)Nc2c(N[C@@H](CO)Cc3ccccc3)c(=O)c2=O)N1C,2,36.19015001,-0.28008,0.0309,-7.621368912,0.84083226,16.38345216 00731362_DHBD, CN1C(=O)C[C@H]([C@H](Cc2ccccc2)Nc2c(N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)c2=O)N1C,4,31.54280436,-0.2718,0.0365,-7.39605852,0.9932161,17.11785849 00731386_DHBD, CN1C(=O)C[C@H]([C@H](Cc2ccccc2)Nc2c(N[C@H]3CC[C@@H](Oc4ccc(C(=O)O)cc4)CC3)c2=O)N1C,4,5.096447174,-0.28888,0.01422,-7.860829232,0.386946108,14.19597046 00731443_DHBD, CN1C(=O)C[C@H]([C@H](Cc2ccccc2)Nc2c(Nc3c(Cl)c(Cl)cc(Cl)c3Cl)c(=O)c(=O)c2=O)N1C,5,43.0963824,-0.30056,-0.04148,-8.178658384,-1.128728872,6.891250366 00731742_DHBD, CN1C(=O)C[C@H]([C@H](Cc2ccccc2)Nc2c(Nc3ccc([N+](=O)[O-])cc3)c2=O)N1C,4,5.838599459,-0.29123,-0.02532,-7.924776022,-0.688992648,9.010537201 00731847_DHBD, CN1C(=O)C[C@H]([C@H](Cc2ccccc2)Nc2c(Nc3ccccc3-c3ccccc3)c(=O)c(=O)c2=O)N1C,5,49.28119744,-0.28465,-0.02926,-7.74572501,-0.796205564,8.493829891 00733406_DHBD, CN1C(=O)[C@@H](Nc2c(NC(=O)c3ccc(C(F)(F)F)cc3)c(=O)c2=O)C[C@H](N2CCCCCC2)c2ccccc21,2,21.90841099,-0.3002,-0.02271,-8.16886228,-0.617970894,9.352823007 00734068_DHBD, CN1C(=O)[C@@H](Nc2c(N[C@H](C(=O)NCc3ccccc3)C(C)(C)C)c2=O)C[C@H](N2CCCCCC2)c2ccccc21,4,20.718895,-0.279,0.03247,-7.5919806,0.883554158,16.58934822 00734139_DHBD, CN1C(=O)[C@@H](Nc2c(N[C@H]3c4ccccc4C[C@H]3O)c(=S)c2=S)C[C@H](N2CCCCCC2)c2ccccc21,3,15.19571799,-0.26713,-0.00653,-7.268981282,-0.177690442,11.47473272 00734193_DHBD, CN1C(=O)[C@@H](Nc2c(Nc3c(F)c(F)nc(F)c3F)c(=O)c(=O)c2=O)C[C@H](N2CCCCCC2)c2ccccc21,5,57.14943956,-0.29709,-0.0458,-8.084234826,-1.24628212,6.324708341 00734451_DHBD, CN1C(=O)[C@@H](Nc2c(Nc3ccc(OC(F)(F)F)cc3)c(=S)c2=S)C[C@H](N2CCCCCC2)c2ccccc21,3,15.98185112,-0.26684,-0.01794,-7.261089976,-0.488172516,9.978379826 00734457_DHBD, CN1C(=O)[C@@H](Nc2c(Nc3ccc(S(N)(=O)=O)cc3)c(=O)c(=O)c2=O)C[C@H](N2CCCCCC2)c2ccccc21,5,38.99376945,-0.29118,-0.04703,-7.923415452,-1.279752142,6.163401237 00734497_DHBD, CN1C(=O)[C@@H](Nc2c(Nc3ccc4ccccc4c3)c(=O)c(=O)c2=O)C[C@H](N2CCCCCC2)c2ccccc21,5,37.50652746,-0.2714,-0.03545,-7.38517396,-0.96464413,7.68204861 00734509_DHBD, CN1C(=O)[C@@H](Nc2c(Nc3ccc4cccnc4n3)c(=O)c(=O)c2=O)C[C@H](N2CCCCCC2)c2ccccc21,5,49.38349501,-0.28948,-0.04244,-7.877156072,-1.154851816,6.765352139 00735001_DHBD, CN1C(c2ccc(F)cc2)=NC(C(F)(F)F)(C(F)(F)F)[C@@H]1NC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O,0,22.78830069,-0.28187,0.00957,-7.670077318,0.260413098,13.58615092 00735248_DHBD, CN1C(c2ccc(F)cc2)=NC(C(F)(F)F)(C(F)(F)F)[C@@H]1NC(=S)NC(CO)(CO)CO,1,32.46401345,-0.30922,0.0107,-8.414309108,0.29116198,13.73434362 00735709_DHBD, CN1C(c2ccc(F)cc2)=NC(C(F)(F)F)(C(F)(F)F)[C@@H]1NS(=O)(=O)NC[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2,6,22.69770516,-0.3277,0.00716,-8.91717578,0.194833624,13.27009391 00735806_DHBD, CN1C(c2ccc(F)cc2)=NC(C(F)(F)F)(C(F)(F)F)[C@@H]1NS(=O)(=O)Nc1cc(-c2ccccn2)[nH]n1,6,6.644723362,-0.3109,0.00026,-8.46002426,0.007074964,12.36520039 00735964_DHBD, CN1C(c2ccc(F)cc2)=NC(C(F)(F)F)(C(F)(F)F)[C@@H]1Nc1c(NC(=O)/C=C/c2ccccc2)c1=O,4,15.79208438,-0.30359,-0.02631,-8.261108926,-0.715931934,8.880704653 00736261_DHBD, CN1C(c2ccc(F)cc2)=NC(C(F)(F)F)(C(F)(F)F)[C@@H]1Nc1c(NC(c2ccccc2)(c2ccccc2)[C@@H]2OC(C)(C)O[C@H]2C(c2ccccc2)c2ccccc2)c(=O)c(=O)c1=O,5,53.70188656,-0.2958,-0.03207,-8.04913212,-0.872669598,8.125315287 00736272_DHBD, CN1C(c2ccc(F)cc2)=NC(C(F)(F)F)(C(F)(F)F)[C@@H]1Nc1c(NC2(C3CC3)CC2)c1=O,4,8.69352402,-0.29049,0.01061,-7.904639586,0.288712954,13.72254066 00736429_DHBD, CN1C(c2ccc(F)cc2)=NC(C(F)(F)F)(C(F)(F)F)[C@@H]1Nc1c(NCCNCc2ccccn2)c(=O)c(=O)c1=O,5,30.13835676,-0.30114,-0.03599,-8.194440996,-0.979338286,7.611230856 00737133_DHBD, CN1C(c2ccc(F)cc2)=NC(C(F)(F)F)(C(F)(F)F)[C@@H]1Nc1c(Nc2ccc(NS(C)(=O)=O)c(Oc3ccccc3)c2)c(=O)c(=O)c1=O,5,45.08072611,-0.30321,-0.05422,-8.250768594,-1.475402108,5.220475969 00737471_DHBD, CN1C(c2ccc(F)cc2)=NC(C(F)(F)F)(C(F)(F)F)[C@@H]1Nc1c(Nc2nncs2)c(=S)c1=S,3,15.39347424,-0.29704,-0.04016,-8.082874256,-1.092809824,7.06436043 00737717_DHBD, CNC(=O)NS(=O)(=O)c1cc(C#N)ccc1Oc1ccc(C)cc1,0,39.179779,-0.3164,-0.00276,-8.60968696,-0.075103464,11.96914555 00737720_DHBD, CNC(=O)NS(=O)(=O)c1ccc(C(C)=O)cc1,0,36.95895052,-0.35079,-0.02164,-9.545487006,-0.588854696,9.493147074 00737790_DHBD, CNC(=O)N[C@H](C(=O)N1CCC[C@@H]1c1ccccc1)C(C)(C)C,0,34.78851658,-0.3076,0.05907,-8.37022664,1.607377398,20.07777829 00737797_DHBD, CNC(=O)N[C@H](C)C(=O)O,0,43.21485111,-0.33376,0.07387,-9.082076864,2.010106118,22.0187093 00737844_DHBD, CNC(=O)Nc1c(-c2ccccc2)cccc1-c1ccccc1,0,55.49335132,-0.29003,0.03012,-7.892122342,0.819607368,16.28115985 00737945_DHBD, CNC(=O)Nc1ccc(N2CCOCC2)c(F)c1,0,30.70638026,-0.26036,0.05449,-7.084760104,1.482749186,19.47713882 00738487_DHBD, CNC(=O)[C@@H](NC(=O)Nc1cc(Cl)cc(Cl)c1Cl)C(C)(C)C,0,17.76139435,-0.30943,0.02792,-8.420023502,0.759742288,15.99264308 00738550_DHBD, CNC(=O)[C@@H](NC(=O)Nc1ccc(OC)c(OC)c1)C(C)(C)C,0,10.86319862,-0.26916,0.06062,-7.324220424,1.649555068,20.28105147 00738656_DHBD, CNC(=O)[C@@H](NC(=O)Nc1nccc(C)n1)C(C)(C)C,0,40.32715281,-0.3149,0.02848,-8.56886986,0.774980672,16.06608372 00738776_DHBD, CNC(=O)[C@@H](NC(=S)NC(=O)c1occc1C)C(C)(C)C,1,26.07075096,-0.29005,0.00679,-7.89266657,0.184765406,13.22157063 00738977_DHBD, CNC(=O)[C@@H](NC(=S)N[C@H](C(=O)N(C)C)C(C)(C)C)C(C)(C)C,1,23.71217597,-0.29964,0.05054,-8.153623896,1.375264156,18.95912007 00739497_DHBD, CNC(=O)[C@@H](NS(=O)(=O)NCc1ccco1)C(C)(C)C,6,109.7104116,-0.32936,0.03838,-8.962346704,1.044373532,17.36440919 00739932_DHBD, CNC(=O)[C@@H](Nc1c(NC(=O)C2CC2)c(=S)c1=S)C(C)(C)C,3,36.72451834,-0.28452,-0.0325,-7.742187528,-0.8843705,8.068923372 00741318_DHBD, CNC(=O)[C@@H](Nc1c(Nc2c(C)cccc2C(C)C)c(=O)c(=O)c1=O)C(C)(C)C,5,50.23042515,-0.28831,-0.03691,-7.845318734,-1.004372774,7.490578388 00741334_DHBD, CNC(=O)[C@@H](Nc1c(Nc2c(Cl)cc(Cl)cc2Cl)c(=O)c(=O)c1=O)C(C)(C)C,5,39.72915866,-0.29679,-0.04648,-8.076071406,-1.264785872,6.23553043 00741364_DHBD, CNC(=O)[C@@H](Nc1c(Nc2c(F)cc(O)cc2F)c(=S)c1=S)C(C)(C)C,3,29.73014492,-0.27461,-0.01749,-7.472522554,-0.475927386,10.03739462 00741510_DHBD, CNC(=O)[C@@H](Nc1c(Nc2cc(F)cc(F)c2Cl)c(=O)c(=O)c1=O)C(C)(C)C,5,46.64057436,-0.30677,-0.05147,-8.347641178,-1.400570758,5.581121934 00741620_DHBD, CNC(=O)[C@@H](Nc1c(Nc2ccc(C(=O)OC)cc2)c(=S)c1=S)C(C)(C)C,3,21.97330535,-0.27774,-0.03187,-7.557694236,-0.867227318,8.151544084 00742145_DHBD, CNC(=O)[C@@H](Nc1c(Nc2nc3ccccc3s2)c1=O)C(C)(C)C,4,7.068963623,-0.28553,0.02246,-7.769671042,0.611168044,15.27659691 00742149_DHBD, CNC(=O)[C@@H](Nc1c(Nc2nc3nc(N)ncc3cc2-c2c(Cl)cccc2Cl)c1=O)C(C)(C)C,4,29.00045641,-0.27843,-0.02698,-7.576470102,-0.734163572,8.792838182 00742543_DHBD, CNC(=O)c1cc(Oc2ccc(NC(=O)NCCCC(=O)O)cc2)ccn1,0,25.23092053,-0.29422,0.01508,-8.006138108,0.410347912,14.30875429 00742720_DHBD, CNC(=O)c1cc(Oc2ccc(NC(=O)NS(=O)(=O)c3ccc(N4N=C(c5ccc(C)cc5C)C[C@@H]4c4ccc(C)cc4)cc3)c(F)c2)ccn1,0,17.84121042,-0.26664,-0.00009,-7.255647696,-0.002449026,12.3193 00742754_DHBD, CNC(=O)c1cc(Oc2ccc(NC(=O)N[C@@H](CC(C)C)C(=O)OC)c(F)c2)ccn1,0,17.15315888,-0.30001,0.0124,-8.163692114,0.33742136,13.9572884 00742861_DHBD, CNC(=O)c1cc(Oc2ccc(NC(=O)N[C@H](C(=O)NCc3ccccc3)C(C)(C)C)cc2)ccn1,0,16.56468293,-0.29214,0.01616,-7.949538396,0.439736224,14.45038979 00743038_DHBD, CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(C)ccc3C)c(F)c2)ccn1,0,37.23049084,-0.29717,0.01089,-8.086411738,0.296332146,13.75926098 00743512_DHBD, CNC(=O)c1cc(Oc2ccc(NC(=S)NC(=O)OCC(Cl)(Cl)Cl)cc2)ccn1,1,50.42135207,-0.30739,-0.00686,-8.364512246,-0.186670204,11.43145521 00744004_DHBD, CNC(=O)c1cc(Oc2ccc(NC(=S)N[C@@H]3CCCC[C@H]3N3C(=O)c4cccc5cccc(c45)C3=O)cc2)ccn1,1,31.34325856,-0.2881,-0.03543,-7.83960434,-0.964099902,7.684671489 00744108_DHBD, CNC(=O)c1cc(Oc2ccc(NC(=S)N[C@H](Cc3ccccc3)C(=O)O)cc2)ccn1,1,6.223874432,-0.29416,0.01079,-8.004505424,0.293611006,13.74614658 00744182_DHBD, CNC(=O)c1cc(Oc2ccc(NC(=S)Nc3c(F)cc(F)cc3Br)cc2)ccn1,1,50.63177328,-0.30312,0.00646,-8.248319568,0.175785644,13.17829312 00744250_DHBD, CNC(=O)c1cc(Oc2ccc(NC(=S)Nc3cc(Cl)cc(Cl)c3Cl)cc2)ccn1,1,47.68408105,-0.30837,-0.0068,-8.391179418,-0.18503752,11.43932384 00744345_DHBD, CNC(=O)c1cc(Oc2ccc(NC(=S)Nc3ccc(F)c(Cl)c3)c(F)c2)ccn1,1,45.25582346,-0.30742,-0.00021,-8.365328588,-0.005714394,12.30356272 00744555_DHBD, CNC(=O)c1cc(Oc2ccc(NC(=S)Nc3nc(C)cc(C)n3)cc2)ccn1,1,55.34242325,-0.29117,0.00588,-7.923143338,0.160003032,13.1022296 00744675_DHBD, CNC(=O)c1cc(Oc2ccc(NS(=O)(=O)NC(=O)CCCl)cc2)ccn1,6,26.87294199,-0.31574,0.01419,-8.591727436,0.386129766,14.19203614 00744955_DHBD, CNC(=O)c1cc(Oc2ccc(NS(=O)(=O)NCCCc3c[nH]cn3)cc2)ccn1,6,6.284565759,-0.30123,0.00784,-8.196890022,0.213337376,13.35927182 00745081_DHBD, CNC(=O)c1cc(Oc2ccc(NS(=O)(=O)NCc3ccccc3[N+](=O)[O-])cc2)ccn1,6,67.38009018,-0.31459,-0.03427,-8.560434326,-0.932534678,7.836798515 00745480_DHBD, CNC(=O)c1cc(Oc2ccc(NS(=O)(=O)Nc3ccc(-c4nc(CS(C)(=O)=O)cc(N5CCOC[C@@H]5C)n4)cc3)c(F)c2)ccn1,6,15.34132411,-0.29646,-0.00752,-8.067091644,-0.204629728,11.34490017 00745627_DHBD, CNC(=O)c1cc(Oc2ccc(NS(=O)(=O)Nc3cccc(C#Cc4ccccc4)n3)c(F)c2)ccn1,6,4.443890614,-0.29671,-0.01538,-8.073894494,-0.418511332,10.31410843 00746158_DHBD, CNC(=O)c1cc(Oc2ccc(Nc3c(NC(=O)[C@@H](C)Oc4ccc(Cl)cc4Cl)c3=O)cc2)ccn1,4,41.48899529,-0.29684,0.00583,-8.077431976,0.158642462,13.0956724 00746353_DHBD, CNC(=O)c1cc(Oc2ccc(Nc3c(NC(=O)c4ccc(Br)cc4)c(=O)c3=O)c(F)c2)ccn1,2,41.84390048,-0.30415,-0.02133,-8.27634731,-0.580419162,9.53380171 00746729_DHBD, CNC(=O)c1cc(Oc2ccc(Nc3c(NC(N)=NC(=O)OC(C)(C)C)c(=O)c3=O)c(F)c2)ccn1,2,63.66193899,-0.30487,-0.01252,-8.295939518,-0.340686728,10.68918024 00746809_DHBD, CNC(=O)c1cc(Oc2ccc(Nc3c(NC4([C@H](COCc5ccccc5)NC(=O)OC(C)(C)C)COC4)c(=O)c3=O)c(F)c2)ccn1,2,120.6211594,-0.29034,-0.01204,-7.900557876,-0.327625256,10.75212935 00747127_DHBD, CNC(=O)c1cc(Oc2ccc(Nc3c(NCCCl)c(=O)c(=O)c3=O)c(F)c2)ccn1,5,37.60127147,-0.2927,-0.0396,-7.96477678,-1.07757144,7.137801062 00747620_DHBD, CNC(=O)c1cc(Oc2ccc(Nc3c(NCc4ccccc4)c(=S)c3=S)cc2)ccn1,3,20.58917557,-0.27745,-0.02171,-7.54980293,-0.590759494,9.483966995 00747782_DHBD, CNC(=O)c1cc(Oc2ccc(Nc3c(NS(C)(=O)=O)c3=O)cc2)ccn1,4,38.58579058,-0.30568,0.01259,-8.317980752,0.342591526,13.98220576 00747856_DHBD, CNC(=O)c1cc(Oc2ccc(Nc3c(N[C@@H](C)c4ccccc4)c(=O)c(=O)c3=O)cc2)ccn1,5,52.34559417,-0.28589,-0.03955,-7.779467146,-1.07621087,7.144358262 00748751_DHBD, CNC(=O)c1cc(Oc2ccc(Nc3c(Nc4c(Cl)c(Cl)cc(Cl)c4Cl)c(=O)c(=O)c3=O)c(F)c2)ccn1,5,62.4059708,-0.30143,-0.04757,-8.202332302,-1.294446298,6.092583484 00748793_DHBD, CNC(=O)c1cc(Oc2ccc(Nc3c(Nc4c(F)c(F)nc(F)c4F)c(=O)c3=O)c(F)c2)ccn1,2,51.17643336,-0.30555,-0.01299,-8.31444327,-0.353476086,10.62754256 00748895_DHBD, CNC(=O)c1cc(Oc2ccc(Nc3c(Nc4cc(C(C)(C)C)cc5c4O[C@](C(=O)Nc4ccccn4)(c4ccccc4)CC5)c(=O)c(=O)c3=O)c(F)c2)ccn1,5,54.42468518,-0.27738,-0.02923,-7.547898132,-0.795389222,8.49776421 00749061_DHBD, CNC(=O)c1cc(Oc2ccc(Nc3c(Nc4cc(Cl)c(OC(F)(F)[C@@H](F)C(F)(F)F)cc4Cl)c3=O)c(F)c2)ccn1,4,66.23989304,-0.28718,-0.00019,-7.814569852,-0.005170166,12.3061856 00749235_DHBD, CNC(=O)c1cc(Oc2ccc(Nc3c(Nc4ccc(/C=[N+](\[O-])C(C)(C)C)cc4)c(=S)c3=S)c(F)c2)ccn1,3,40.93804442,-0.26521,-0.02359,-7.216735394,-0.641916926,9.237416298 00749277_DHBD, CNC(=O)c1cc(Oc2ccc(Nc3c(Nc4ccc(Br)cn4)c3=O)c(F)c2)ccn1,4,15.27353924,-0.28793,0.00718,-7.834978402,0.195377852,13.27271679 00749732_DHBD, CNC(=O)c1cc(Oc2ccc(Nc3c(Nc4ccc5ccccc5c4)c(=O)c(=O)c3=O)cc2)ccn1,5,58.1632309,-0.28418,-0.04797,-7.732935652,-1.305330858,6.040125889 00749837_DHBD, CNC(=O)c1cc(Oc2ccc(Nc3c(Nc4cccc(C)n4)c(=O)c3=O)c(F)c2)ccn1,2,47.22228143,-0.28711,0.00352,-7.812665054,0.095784128,12.79272979 00749858_DHBD, CNC(=O)c1cc(Oc2ccc(Nc3c(Nc4cccc(Cl)c4Cl)c3=O)cc2)ccn1,4,0.17328047,-0.28545,0.01261,-7.76749413,0.343135754,13.98482864 00749930_DHBD, CNC(=O)c1cc(Oc2ccc(Nc3c(Nc4cccc5c4ncn5C)c3=O)cc2)ccn1,4,47.77152967,-0.25898,-0.00022,-7.047208372,-0.005986508,12.30225128 00750124_DHBD, CNC(=O)c1cc(Oc2ccc(Nc3c(Nc4ccccc4N)c(=O)c(=O)c3=O)cc2)ccn1,5,45.30963657,-0.27805,-0.04346,-7.56612977,-1.182607444,6.631585272 00750248_DHBD, CNC(=O)c1cc(Oc2ccc(Nc3c(Nc4nc(-c5ccccc5)nc5ccccc45)c(=S)c3=S)cc2)ccn1,3,42.37590419,-0.27974,-0.04019,-7.612117036,-1.093626166,7.06042611 00750396_DHBD, CNC(=O)c1cc(Oc2ccc(Nc3c(Nc4nc5nc(N)ncc5cc4-c4c(Cl)cccc4Cl)c(=O)c(=O)c3=O)cc2)ccn1,5,75.83279906,-0.28539,-0.04636,-7.765861446,-1.261520504,6.251267709 00750409_DHBD, CNC(=O)c1cc(Oc2ccc(Nc3c(Nc4nc[nH]n4)c3=O)c(F)c2)ccn1,4,18.18440476,-0.28128,0.01043,-7.654022592,0.283814902,13.69893475 00750426_DHBD, CNC(=O)c1cc(Oc2ccc(Nc3c(Nc4ncc([N+](=O)[O-])s4)c3=O)cc2)ccn1,4,56.53750109,-0.30816,-0.05579,-8.385465024,-1.518124006,5.014579909 00750446_DHBD, CNC(=O)c1cc(Oc2ccc(Nc3c(Nc4nccc(NC(C)=O)n4)c(=O)c3=O)cc2)ccn1,2,29.84781037,-0.29005,-0.00769,-7.89266657,-0.209255666,11.3226057 00750592_DHBD, CNC(=O)c1cc(Oc2ccc(Nc3c(Nc4sc5nc(C)ccc5c4C(=O)N4CCC(N5CCC[C@]6(CCN(C(C)C)C6=O)C5)CC4)c(=S)c3=S)cc2)ccn1,3,12.54380667,-0.26877,-0.03604,-7.313607978,-0.980698856,7.604673657 00751014_DHBD, CNC(=S)Nc1cc[n+]([O-])cc1,1,37.38694946,-0.27751,0.00699,-7.551435614,0.190207686,13.24779943 00751136_DHBD, CNC(=S)Nc1ccccc1SCc1ccccc1,1,30.70723128,-0.28661,0.0191,-7.799059354,0.51973774,14.83595311 00751159_DHBD, CNC(=S)Nc1nc(ON=C(C)C)nc(N(C)C)n1,1,41.71736362,-0.28191,0.0291,-7.671165774,0.79185174,16.14739299 00751302_DHBD, CNS(=O)(=O)NC(CO)CO,6,14.48846789,-0.34275,0.07887,-9.32670735,2.146163118,22.67442923 00751356_DHBD, CNS(=O)(=O)NCCN1CCCCC1,6,0.318069252,-0.30549,0.08536,-8.312810586,2.322765104,23.52555371 00751413_DHBD, CNS(=O)(=O)NCc1ccccc1,6,29.33166796,-0.32812,0.04341,-8.928604568,1.181246874,18.02406344 00751423_DHBD, CNS(=O)(=O)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1NC1CCCCC1,6,22.84433277,-0.31074,-0.02692,-8.455670436,-0.732530888,8.800706821 00751955_DHBD, CNc1c(NC(=O)[C@@H](C)c2ccc(CC(C)C)cc2)c(=O)c(=O)c1=O,5,52.64309322,-0.31017,-0.04237,-8.440159938,-1.152947018,6.774532218 00752271_DHBD, CNc1c(NC2(C3CC3)CC2)c(=O)c(=O)c1=O,5,36.58752234,-0.28822,-0.02324,-7.842869708,-0.632392936,9.283316694 00752670_DHBD, CNc1c(NCc2ccc3c(c2)OCO3)c1=O,4,36.06979278,-0.27609,0.05057,-7.512795426,1.376080498,18.96305439 00752801_DHBD, CNc1c(N[C@@H](C)c2ccccc2)c(=S)c1=S,3,8.423005621,-0.26727,-0.0036,-7.272790878,-0.09796104,11.8589846 00752821_DHBD, CNc1c(N[C@@H](CO)Cc2ccccc2)c(=S)c1=S,3,9.605116662,-0.26525,-0.00134,-7.21782385,-0.036463276,12.15537001 00753069_DHBD, CNc1c(N[C@H](CC(C)C)NC(=O)OC(C)(C)C)c(=S)c1=S,3,5.199515612,-0.2727,-0.00736,-7.42054878,-0.200275904,11.36588321 00753377_DHBD, CNc1c(Nc2cc(C)ccn2)c(=S)c1=S,3,0.020862217,-0.27043,-0.01989,-7.358778902,-0.541234746,9.722649051 00753450_DHBD, CNc1c(Nc2cc([N+](=O)[O-])ccc2Cl)c1=O,4,55.63194872,-0.29189,-0.04742,-7.942735546,-1.290364588,6.112255082 00753623_DHBD, CNc1c(Nc2ccc(N3CCOCC3)cc2)c(=O)c(=O)c1=O,5,48.67033921,-0.27143,-0.03158,-7.385990302,-0.859336012,8.18957584 00753747_DHBD, CNc1c(Nc2ccc3oc(=O)ccc3c2)c(=O)c(=O)c1=O,5,50.93788324,-0.29751,-0.04592,-8.095663614,-1.249547488,6.308971063 00753861_DHBD, CNc1c(Nc2ccccc2-n2c(C)csc2=S)c(=S)c1=S,3,6.631440376,-0.26712,-0.0138,-7.268709168,-0.37551732,10.52131593 00754157_DHBD, CNc1c(Nc2sc3nc(C)ccc3c2C(=O)N2CCC(N3CCC[C@]4(CCN(C(C)C)C4=O)C3)CC2)c(=S)c1=S,3,32.55600187,-0.2747,-0.02405,-7.47497158,-0.65443417,9.177090064 00754359_DHBD, COC(=O)C(C)(C)NC(=O)NC[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)cc3CCC21,0,40.41275428,-0.29652,0.06563,-8.068724328,1.785884182,20.93808284 00754361_DHBD, COC(=O)C(C)(C)NC(=O)NCc1c(F)c(F)c(F)c(F)c1F,0,28.05458535,-0.33722,0.02869,-9.176228308,0.780695066,16.09362395 00754540_DHBD, COC(=O)C(C)(C)NC(=O)Nc1cc(C)ccn1,0,0.883102603,-0.29814,0.04526,-8.112806796,1.231587964,18.26667982 00754574_DHBD, COC(=O)C(C)(C)NC(=O)Nc1ccc(C#N)cc1,0,36.37582681,-0.31232,0.0078,-8.498664448,0.21224892,13.35402606 00754608_DHBD, COC(=O)C(C)(C)NC(=O)Nc1ccc(OC)c(OC)c1,0,27.75751984,-0.26384,0.06341,-7.179455776,1.725474874,20.64694319 00754634_DHBD, COC(=O)C(C)(C)NC(=O)Nc1cccc(/N=N/c2cccc([N+](=O)[O-])c2)c1,0,0.277596079,-0.29897,-0.03877,-8.135392258,-1.054985978,7.246650572 00754964_DHBD, COC(=O)C(C)(C)NC(=S)NS(=O)(=O)c1ccccc1Cl,1,36.19937468,-0.30194,0.0053,-8.216210116,0.14422042,13.02616609 00755252_DHBD, COC(=O)C(C)(C)NC(=S)Nc1ccccc1NS(=O)(=O)c1ccccc1,1,12.48220927,-0.29921,0.00463,-8.141922994,0.125988782,12.93829962 00755323_DHBD, COC(=O)C(C)(C)NS(=O)(=O)NC(=O)C1CC1,6,70.87963601,-0.35,0.0528,-9.52399,1.43676192,19.25550549 00755387_DHBD, COC(=O)C(C)(C)NS(=O)(=O)NC(=O)c1cccc(OC)c1,6,76.93505582,-0.31496,0.01123,-8.570502544,0.305584022,13.80384993 00755818_DHBD, COC(=O)C(C)(C)NS(=O)(=O)Nc1ccccc1C#Cc1ccccc1/C([O-])=C/C(=O)c1ccccc1,6,70.67984,-0.30597,-0.04201,-8.325872058,-1.143150914,6.821744053 00756032_DHBD, COC(=O)C(C)(C)Nc1c(NC(=O)OCc2ccccc2)c1=O,4,19.28937386,-0.29228,0.03246,-7.953347992,0.883282044,16.58803678 00756648_DHBD, COC(=O)C(C)(C)Nc1c(NC[C@@H](O)c2ccccc2)c1=O,4,6.591691797,-0.28001,0.04557,-7.619464114,1.240023498,18.30733446 00756883_DHBD, COC(=O)C(C)(C)Nc1c(N[C@@H](Cc2ccccc2)C(N)=O)c(=S)c1=S,3,6.106266939,-0.27798,-0.0147,-7.564224972,-0.40000758,10.40328635 00757185_DHBD, COC(=O)C(C)(C)Nc1c(N[C@H]2CCCc3ccccc32)c(=O)c(=O)c1=O,5,54.11762774,-0.29166,-0.03063,-7.936476924,-0.833485182,8.314162628 00757245_DHBD, COC(=O)C(C)(C)Nc1c(Nc2c(-c3ccccc3)cccc2-c2ccccc2)c(=O)c(=O)c1=O,5,47.51292758,-0.2778,-0.03011,-7.55932692,-0.819335254,8.382357502 00757310_DHBD, COC(=O)C(C)(C)Nc1c(Nc2c(F)cccc2F)c(=O)c1=O,2,38.12806542,-0.2867,0.01312,-7.80150838,0.357013568,14.05171207 00757355_DHBD, COC(=O)C(C)(C)Nc1c(Nc2cc(C(C)(C)C)nn2-c2ccc(C)cc2)c(=S)c1=S,3,40.03454849,-0.27704,-0.023,-7.538646256,-0.6258622,9.314791251 00757394_DHBD, COC(=O)C(C)(C)Nc1c(Nc2cc(C)cc(C)n2)c(=O)c1=O,2,30.45153922,-0.28227,0.01331,-7.680961878,0.362183734,14.07662943 00757490_DHBD, COC(=O)C(C)(C)Nc1c(Nc2cc[n+]([O-])cc2)c(=O)c1=O,2,0.171485409,-0.27081,-0.00583,-7.369119234,-0.158642462,11.56653351 00757607_DHBD, COC(=O)C(C)(C)Nc1c(Nc2ccc(Cl)c([N+](=O)[O-])c2)c(=S)c1=S,3,35.70599795,-0.28536,-0.0374,-7.765045104,-1.01770636,7.426317834 00757625_DHBD, COC(=O)C(C)(C)Nc1c(Nc2ccc(F)cc2)c(=O)c(=O)c1=O,5,52.40292468,-0.28772,-0.04192,-7.829264008,-1.140701888,6.833547012 00758006_DHBD, COC(=O)C(C)(C)Nc1c(Nc2nc(-c3ccccc3)nc3ccccc23)c(=O)c1=O,2,42.19155235,-0.29142,-0.01887,-7.929946188,-0.513479118,9.856415918 00758318_DHBD, COC(=O)CCNC(=O)NCCC(=O)NCc1ccccc1,0,36.51173987,-0.31573,0.05165,-8.591455322,1.40546881,19.1046899 00758438_DHBD, COC(=O)CCNC(=O)N[C@@H](Cc1ccccc1)[C@H]1CC(=O)N(C)N1C,0,40.00875612,-0.298,0.0456,-8.1089972,1.24083984,18.31126878 00758634_DHBD, COC(=O)CCNC(=O)Nc1ccc(N2CCOCC2)cc1,0,32.58395879,-0.25242,0.05598,-6.868701588,1.523294172,19.67254336 00759010_DHBD, COC(=O)CCNC(=S)NS(C)(=O)=O,1,28.20032115,-0.31139,0.02481,-8.473357846,0.675114834,15.58478528 00759224_DHBD, COC(=O)CCNC(=S)Nc1ccc(N2CCOCC2)c(F)c1,1,28.57139715,-0.27702,0.03092,-7.538102028,0.841376488,16.38607504 00759268_DHBD, COC(=O)CCNC(=S)Nc1cccc(N)n1,1,28.43085893,-0.28429,0.02744,-7.735928906,0.746680816,15.92969397 00759539_DHBD, COC(=O)CCNS(=O)(=O)NCCc1cc(OC)ccc1OC,6,74.39440807,-0.28172,0.04873,-7.665995608,1.326011522,18.72174946 00760143_DHBD, COC(=O)CCNc1c(NC(=O)[C@@H]2[C@H](c3ccccc3)N[C@H](C(=O)OC)[C@H]2c2ccc(Br)cc2)c(=O)c1=O,2,42.14594959,-0.29514,0.00884,-8.031172596,0.240548776,13.49041581 00760160_DHBD, COC(=O)CCNc1c(NC(=O)[C@H]2CCC(=O)N2)c(=S)c1=S,3,39.53965349,-0.28752,-0.03475,-7.823821728,-0.94559615,7.773849401 00760319_DHBD, COC(=O)CCNc1c(NC(=O)c2cccnc2Cl)c(=O)c1=O,2,11.99931387,-0.30046,-0.02216,-8.175937244,-0.603004624,9.4249522 00760409_DHBD, COC(=O)CCNc1c(NC(c2c(C(C)C)cc(C(C)C)cc2C(C)C)c2c(C(C)C)cc(C(C)C)cc2C(C)C)c1=O,4,37.21917583,-0.27621,0.04696,-7.516060794,1.277847344,18.4896246 00760480_DHBD, COC(=O)CCNc1c(NC=O)c(=S)c1=S,3,40.05061396,-0.29004,-0.0334,-7.892394456,-0.90886076,7.950893783 00760504_DHBD, COC(=O)CCNc1c(NCC(F)(F)F)c(=S)c1=S,3,25.48695695,-0.28076,-0.01338,-7.639872664,-0.364088532,10.57639641 00760601_DHBD, COC(=O)CCNc1c(NCCCl)c1=O,4,8.454581915,-0.28208,0.05699,-7.675791712,1.550777686,19.80499879 00760803_DHBD, COC(=O)CCNc1c(NCc2ccc(Br)cc2)c(=O)c1=O,2,4.431125515,-0.2889,0.0191,-7.86137346,0.51973774,14.83595311 00760871_DHBD, COC(=O)CCNc1c(NS(=O)(=O)c2cc(C#N)ccc2Oc2ccc(C)cc2)c(=O)c1=O,2,7.536822935,-0.30718,-0.01521,-8.358797852,-0.413885394,10.33640291 00760971_DHBD, COC(=O)CCNc1c(N[C@@H](CCc2ccccc2)P(=O)(Oc2ccccc2)Oc2ccccc2)c(=O)c1=O,2,25.90415162,-0.2828,0.02734,-7.69538392,0.743959676,15.91657957 00761547_DHBD, COC(=O)CCNc1c(Nc2cc(Cl)c(OC(F)(F)C(F)F)c(Cl)c2)c(=O)c1=O,2,16.95943941,-0.29221,-0.0031,-7.951443194,-0.08435534,11.9245566 00762085_DHBD, COC(=O)CCNc1c(Nc2ccccc2NC(=O)c2cccc(N)c2)c1=O,4,53.58144869,-0.28158,0.01256,-7.662186012,0.341775184,13.97827144 00762182_DHBD, COC(=O)CCNc1c(Nc2nc(O)cc(-c3ccccc3)n2)c(=O)c(=O)c1=O,5,69.22651809,-0.29624,-0.04108,-8.061105136,-1.117844312,6.943707961 00762209_DHBD, COC(=O)CCNc1c(Nc2nc3ccccc3[nH]2)c1=O,4,13.92944049,-0.27657,0.04447,-7.525856898,1.210090958,18.16307607 00762719_DHBD, COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@H](NC(=O)Nc2cc(F)cc(F)c2Cl)C[C@H]1C[C@H]3O,0,24.80729672,-0.30845,0.03734,-8.39335633,1.016073676,17.22801944 00762848_DHBD, COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@H](NC(=O)Nc2ccccc2Nc2cccc4cccnc24)C[C@H]1C[C@H]3O,0,26.7117446,-0.26407,-0.00018,-7.185714398,-0.004898052,12.30749704 00763629_DHBD, COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@H](NS(=O)(=O)NCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C[C@H]1C[C@H]3O,6,13.00161847,-0.34516,0.0515,-9.392286824,1.4013871,19.0850183 00763799_DHBD, COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@H](NS(=O)(=O)N[C@H](C)C(C)(C)C)C[C@H]1C[C@H]3O,6,2.178749297,-0.33698,0.08325,-9.169697572,2.26534905,23.2488399 00764130_DHBD, COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@H](Nc2c(NC(=O)C(c4ccccc4)c4ccccc4)c(=O)c2=O)C[C@H]1C[C@H]3O,2,27.83092862,-0.29492,0.00644,-8.025186088,0.175241416,13.17567024 00764194_DHBD, COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@H](Nc2c(NC(=O)Cc4ccccc4)c(=O)c2=O)C[C@H]1C[C@H]3O,2,30.38677349,-0.29556,0.00808,-8.042601384,0.219868112,13.39074637 00764366_DHBD, COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@H](Nc2c(NC(=O)c4ccc(Cl)cc4)c(=O)c2=O)C[C@H]1C[C@H]3O,2,37.05298323,-0.30249,-0.01888,-8.231176386,-0.513751232,9.855104478 00764422_DHBD, COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@H](Nc2c(NC(=O)c4cccc5ccccc45)c(=O)c2=O)C[C@H]1C[C@H]3O,2,29.90089603,-0.29597,-0.02007,-8.053758058,-0.546132798,9.699043134 00764455_DHBD, COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@H](Nc2c(NC(=O)c4ccco4)c(=S)c2=S)C[C@H]1C[C@H]3O,3,36.73181084,-0.27792,-0.03126,-7.562592288,-0.850628364,8.231541916 00764747_DHBD, COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@H](Nc2c(NCCN4CCN/C4=N\C(=O)c4ccc(Cl)cc4)c(=S)c2=S)C[C@H]1C[C@H]3O,3,173.701033,-0.27241,-0.00988,-7.412657474,-0.268848632,11.03540036 00765621_DHBD, COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@H](Nc2c(Nc4cc(C(F)(F)F)cc(C(F)(F)F)c4)c(=O)c(=O)c2=O)C[C@H]1C[C@H]3O,5,44.30220058,-0.30101,-0.05216,-8.190903514,-1.419346624,5.490632582 00766062_DHBD, COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@H](Nc2c(Nc4cccc(CO)c4)c(=O)c2=O)C[C@H]1C[C@H]3O,2,141.19637,-0.2831,0.00896,-7.70354734,0.243814144,13.50615308 00766532_DHBD, COC(=O)CC[C@H](NC(=O)NC(=O)c1ccoc1)C(=O)OC,0,39.20703582,-0.33355,0.0203,-9.07636247,0.55239142,14.9933259 00766683_DHBD, COC(=O)CC[C@H](NC(=O)N[C@@H](C)C(C)C)C(=O)OC,0,41.42233597,-0.32909,0.07094,-8.954999626,1.930376716,21.63445741 00767062_DHBD, COC(=O)CC[C@H](NC(=S)NC(=O)OC)C(=O)OC,1,50.71644918,-0.297,0.02456,-8.0817858,0.668311984,15.55199928 00767659_DHBD, COC(=O)CC[C@H](NS(=O)(=O)NC(=O)[C@@H](C)c1ccc(-c2ccccc2)c(F)c1)C(=O)OC,6,39.00934335,-0.31635,0.0035,-8.60832639,0.0952399,12.79010691 00767860_DHBD, COC(=O)CC[C@H](NS(=O)(=O)N[C@@H](C(C)(C)C)P(=O)(Oc1ccccc1)Oc1ccccc1)C(=O)OC,6,62.36074073,-0.31965,0.03956,-8.69812401,1.076482984,17.51915909 00769349_DHBD, COC(=O)CC[C@H](Nc1c(N[C@@H]2CCCC[C@H]2n2c(C)ccc2C)c(=S)c1=S)C(=O)OC,3,43.40686212,-0.26954,-0.02064,-7.334560756,-0.561643296,9.624291061 00769419_DHBD, COC(=O)CC[C@H](Nc1c(N[C@H](C(=O)NCc2ccccc2)C(C)(C)C)c(=O)c(=O)c1=O)C(=O)OC,5,44.96605736,-0.29675,-0.03522,-8.07498295,-0.958385508,7.712211727 00769498_DHBD, COC(=O)CC[C@H](Nc1c(N[C@H](CN(C)C)C(C)C)c1=O)C(=O)OC,4,7.235781866,-0.28018,0.06518,-7.624090052,1.773639052,20.87906805 00769506_DHBD, COC(=O)CC[C@H](Nc1c(N[C@H](CN=P(c2ccc(OC)cc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)C(C)(C)C)c1=O)C(=O)OC,4,30.12112008,-0.26424,0.03267,-7.190340336,0.888996438,16.61557702 00769555_DHBD, COC(=O)CC[C@H](Nc1c(N[C@H]2CCC[C@@]2(Cc2ccc(C(C)(C)C)cc2)C(=O)OC)c(=O)c(=O)c1=O)C(=O)OC,5,31.80566716,-0.2919,-0.0306,-7.94300766,-0.83266884,8.318096948 00769813_DHBD, COC(=O)CC[C@H](Nc1c(Nc2cc(Cl)cc(Cl)c2Cl)c(=S)c1=S)C(=O)OC,3,21.45702879,-0.28245,-0.02334,-7.68585993,-0.635114076,9.270202295 00770789_DHBD, COC(=O)CNC(=O)NCc1ccccc1[N+](=O)[O-],0,40.71544902,-0.3383,-0.01172,-9.20561662,-0.318917608,10.79409543 00770959_DHBD, COC(=O)CNC(=O)Nc1cc(C)ccn1,0,27.08646781,-0.30629,0.03902,-8.334579706,1.061788828,17.44834134 00771195_DHBD, COC(=O)CNC(=S)NC(=O)[C@@H](C)C1=CCCCC1,1,54.02621556,-0.29799,0.01431,-8.108725086,0.389395134,14.20777342 00771449_DHBD, COC(=O)CNC(=S)N[C@@H]1c2ccccc2C[C@H]1OC(=O)CCl,1,5.427702353,-0.28564,0.04577,-7.772664296,1.245465778,18.33356325 00771741_DHBD, COC(=O)CNC(=S)Nc1nonc1CO,1,22.54382168,-0.31919,0.00207,-8.685606766,0.056327598,12.60257101 00771829_DHBD, COC(=O)CNS(=O)(=O)NC(=O)c1ccccc1,6,32.86324318,-0.35107,-0.0004,-9.553106198,-0.01088456,12.27864536 00771929_DHBD, COC(=O)CNS(=O)(=O)NCCc1ccccn1,6,22.83678846,-0.33983,0.01841,-9.247250062,0.500961874,14.74546376 00772198_DHBD, COC(=O)CNS(=O)(=O)Nc1ccc(N=O)cn1,6,4.791344121,-0.31787,-0.04519,-8.649687718,-1.229683166,6.404706174 00772291_DHBD, COC(=O)CNS(=O)(=O)Nc1nc(C)cc(-c2ccccc2)n1,6,3.315874137,-0.3201,-0.00744,-8.71036914,-0.202452816,11.35539169 00772354_DHBD, COC(=O)CNc1c(NC(=Nc2cc([N+](=O)[O-])ccc2Cl)c2ccccc2)c1=O,4,15.05743027,-0.29746,-0.03436,-8.094303044,-0.934983704,7.824995556 00772500_DHBD, COC(=O)CNc1c(NC(=O)[C@@H](C)c2ccc(-c3ccccc3)c(F)c2)c(=O)c1=O,2,7.92532167,-0.30483,-0.00254,-8.294851062,-0.069116956,11.99799723 00772615_DHBD, COC(=O)CNc1c(NC(=O)c2ccc(Cl)cc2)c(=O)c(=O)c1=O,5,53.8884193,-0.3179,-0.04991,-8.65050406,-1.358120974,5.785706554 00772631_DHBD, COC(=O)CNc1c(NC(=O)c2ccc(OC)cc2)c(=O)c(=O)c1=O,5,50.10389308,-0.30966,-0.04623,-8.426282124,-1.257983022,6.268316427 00772853_DHBD, COC(=O)CNc1c(NC=C(c2ccc(F)cc2)c2ccc(F)cc2)c(=S)c1=S,3,13.56765941,-0.2723,-0.02091,-7.40966422,-0.568990374,9.588882184 00772863_DHBD, COC(=O)CNc1c(NCC(=O)NCC(=O)O)c(=O)c(=O)c1=O,5,24.78234102,-0.2876,-0.02481,-7.82599864,-0.675114834,9.077420634 00772968_DHBD, COC(=O)CNc1c(NCCC[C@H](C)Nc2cc(OC)cc3cccnc23)c(=O)c1=O,2,0.475893223,-0.26209,0.00874,-7.131835826,0.237827636,13.47730141 00773044_DHBD, COC(=O)CNc1c(NCCc2c[nH]cn2)c(=O)c1=O,2,1.707990327,-0.2832,0.03373,-7.70626848,0.917840522,16.75458965 00773099_DHBD, COC(=O)CNc1c(NC[C@@H](C(=O)N[C@H](C(=O)OC(C)(C)C)C(C)C)C(F)(F)F)c(=O)c(=O)c1=O,5,18.86268653,-0.29488,-0.03228,-8.024097632,-0.878383992,8.097775049 00773174_DHBD, COC(=O)CNc1c(NCc2cc(C)cc(C(=O)c3ccccc3)c2)c1=O,4,18.4704692,-0.28595,-0.0166,-7.78109983,-0.45170924,10.15411277 00773204_DHBD, COC(=O)CNc1c(NCc2ccc3c(c2)OCO3)c(=O)c1=O,2,11.93966068,-0.28477,0.03231,-7.748990378,0.879200334,16.56836519 00773360_DHBD, COC(=O)CNc1c(N[C@@H](Cc2c[nH]cn2)C(=O)O)c(=O)c1=O,2,23.86215991,-0.28734,0.02799,-7.818923676,0.761647086,16.00182316 00774125_DHBD, COC(=O)CNc1c(Nc2ccc(F)c(F)c2F)c(=S)c1=S,3,7.726339266,-0.28085,-0.01864,-7.64232169,-0.507220496,9.886579035 00774180_DHBD, COC(=O)CNc1c(Nc2ccc(OC)c(OC)c2)c(=O)c1=O,2,20.44392734,-0.26611,0.01534,-7.241225654,0.417422876,14.34285172 00774244_DHBD, COC(=O)CNc1c(Nc2ccc3cc4ccccc4cc3c2)c(=O)c1=O,2,17.97042899,-0.27405,-0.02808,-7.45728417,-0.764096112,8.648579796 00774369_DHBD, COC(=O)CNc1c(Nc2ccccc2)c(=S)c1=S,3,16.14453116,-0.2798,-0.02,-7.61374972,-0.544228,9.708223213 00774529_DHBD, COC(=O)CNc1c(Nc2nc(C)cc(=O)[nH]2)c(=S)c1=S,3,32.65954742,-0.2924,-0.03763,-7.95661336,-1.023964982,7.396154717 00774964_DHBD, COC(=O)C[C@@H](NC(=O)N[C@@H]1CCCC[C@H]1P(c1ccccc1)c1ccccc1)C(=O)OC,0,24.5104765,-0.28982,0.0343,-7.886407948,0.93335102,16.82934172 00775031_DHBD, COC(=O)C[C@@H](NC(=O)N[N+](=O)[O-])C(=O)OC,0,66.07706652,-0.37293,-0.00508,-10.1479474,-0.138233912,11.6648915 00775129_DHBD, COC(=O)C[C@@H](NC(=O)Nc1ccc(F)c(Cl)c1)C(=O)OC,0,7.225986936,-0.3042,0.03099,-8.27770788,0.843281286,16.39525512 00775240_DHBD, COC(=O)C[C@@H](NC(=O)Nc1nc(ON=C(C)C)nc(N(C)C)n1)C(=O)OC,0,40.44268594,-0.30715,0.04653,-8.35798151,1.266146442,18.43323269 00775261_DHBD, COC(=O)C[C@@H](NC(=O)Nc1nnc(-c2ccncc2)s1)C(=O)OC,0,17.83781263,-0.30879,-0.00843,-8.402608206,-0.229392102,11.22555915 00775777_DHBD, COC(=O)C[C@@H](NC(=S)Nc1cccc2cnccc12)C(=O)OC,1,44.8193659,-0.29873,-0.00156,-8.128861522,-0.042449784,12.12651834 00776064_DHBD, COC(=O)C[C@@H](NS(=O)(=O)NCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C(=O)OC,6,41.80285675,-0.30336,0.0436,-8.254850304,1.18641704,18.0489808 00776143_DHBD, COC(=O)C[C@@H](NS(=O)(=O)N[C@@H]1CCc2ccccc21)C(=O)OC,6,91.8507295,-0.31857,0.04837,-8.668735698,1.316215418,18.67453762 00776479_DHBD, COC(=O)C[C@@H](Nc1c(NC(=O)C(=O)C=O)c1=O)C(=O)OC,4,5.226536303,-0.31035,-0.06723,-8.44505799,-1.829422422,3.514292694 00776533_DHBD, COC(=O)C[C@@H](Nc1c(NC(=O)CCCl)c(=O)c1=O)C(=O)OC,2,30.72225638,-0.31012,-0.00343,-8.438799368,-0.093335102,11.88127908 00776738_DHBD, COC(=O)C[C@@H](Nc1c(NC(=O)c2ccc(Cl)nc2)c(=S)c1=S)C(=O)OC,3,24.97403281,-0.2875,-0.04075,-7.8232775,-1.10886455,6.986985477 00776922_DHBD, COC(=O)C[C@@H](Nc1c(NC(c2ccccc2)(c2ccccc2)[C@@H]2OC(C)(C)O[C@H]2C(c2ccccc2)c2ccccc2)c(=S)c1=S)C(=O)OC,3,25.80607993,-0.26916,-0.00683,-7.324220424,-0.185853862,11.43538952 00777131_DHBD, COC(=O)C[C@@H](Nc1c(NCCO[Si](C(C)C)(C(C)C)C(C)C)c1=O)C(=O)OC,4,72.57845502,-0.28281,0.04861,-7.695656034,1.322746154,18.70601218 00777136_DHBD, COC(=O)C[C@@H](Nc1c(NCCSCc2c[nH]cn2)c(=O)c(=O)c1=O)C(=O)OC,5,30.23085053,-0.28327,-0.02053,-7.708173278,-0.558650042,9.638716899 00777756_DHBD, COC(=O)C[C@@H](Nc1c(N[C@H](Cc2ccccc2)C(=O)O)c(=O)c(=O)c1=O)C(=O)OC,5,44.84696257,-0.29307,-0.02921,-7.974844998,-0.794844994,8.50038709 00777811_DHBD, COC(=O)C[C@@H](Nc1c(N[C@H]2OC[C@@H](O)[C@H](O)[C@H]2O)c1=O)C(=O)OC,4,5.223775547,-0.29026,0.03488,-7.898380964,0.949133632,16.90540523 00777869_DHBD, COC(=O)C[C@@H](Nc1c(Nc2c(C)cccc2C)c(=O)c1=O)C(=O)OC,2,13.09481672,-0.27994,0.02216,-7.617559316,0.603004624,15.23725372 00777993_DHBD, COC(=O)C[C@@H](Nc1c(Nc2cc(C)c3c(c2C)/C(=C2\c4ccccc4-c4ccc(N(C)C)cc42)[C@H](C)CS3)c(=O)c1=O)C(=O)OC,2,13.0716923,-0.26182,-0.02336,-7.124488748,-0.635658304,9.267579416 00778040_DHBD, COC(=O)C[C@@H](Nc1c(Nc2cc(Cl)cc3c2O[C@](CO)(CN2CCCC2)CC3(C)C)c(=O)c(=O)c1=O)C(=O)OC,5,41.33082007,-0.28015,-0.03783,-7.62327371,-1.029407262,7.36992592 00778382_DHBD, COC(=O)C[C@@H](Nc1c(Nc2ccc3oc(=O)ccc3c2)c(=S)c1=S)C(=O)OC,3,17.75103047,-0.28241,-0.03519,-7.684771474,-0.957569166,7.716146046 00778527_DHBD, COC(=O)C[C@@H](Nc1c(Nc2ccccc2B2OC(C)(C)C(C)(C)O2)c1=O)C(=O)OC,4,20.28998897,-0.2711,0.02894,-7.37701054,0.787497916,16.12640995 00778635_DHBD, COC(=O)C[C@@H](Nc1c(Nc2nc(C)cc(-c3ccccc3)n2)c1=O)C(=O)OC,4,1.859849212,-0.283,-0.01353,-7.7008262,-0.368170242,10.55672481 00778852_DHBD, COC(=O)NC(=O)NC(=O)c1c(F)cccc1F,0,52.5932695,-0.34766,-0.0015,-9.460315324,-0.0408171,12.13438698 00779753_DHBD, COC(=O)NC(=S)Nc1cc(C(C)(C)C)cc2c1O[C@](C(=O)Nc1ccccn1)(c1ccccc1)CC2,1,51.7680242,-0.28099,0.02221,-7.646131286,0.604365194,15.24381091 00779871_DHBD, COC(=O)NC(=S)Nc1cccc(Cl)c1Cl,1,49.34934501,-0.30257,-0.00209,-8.233353298,-0.056871826,12.05701202 00779969_DHBD, COC(=O)NS(=O)(=O)NC(=Nc1cc([N+](=O)[O-])ccc1Cl)c1ccccc1,6,38.77602432,-0.33796,-0.04153,-9.196364744,-1.130089442,6.884693167 00780031_DHBD, COC(=O)NS(=O)(=O)NC(=O)c1ccc(C(C)(C)C)cc1,6,44.57827412,-0.3417,-0.00106,-9.29813538,-0.028844084,12.19209033 00780358_DHBD, COC(=O)NS(=O)(=O)Nc1cc(Cl)c(OC(F)(F)C(F)F)c(Cl)c1,6,14.84061877,-0.33142,0.01899,-9.018402188,0.516744486,14.82152728 00780835_DHBD, COC(=O)Nc1c(NC(=O)c2ccc(Cl)cc2)c(=S)c1=S,3,48.88460754,-0.29061,-0.03688,-7.907904954,-1.003556432,7.494512708 00780989_DHBD, COC(=O)Nc1c(NC(C)C)c(=O)c(=O)c1=O,5,67.41362968,-0.30641,-0.04477,-8.337845074,-1.218254378,6.459786648 00781004_DHBD, COC(=O)Nc1c(NC(N)=NC(=O)OC(C)(C)C)c1=O,4,6.528032085,-0.31682,0.02184,-8.621115748,0.594296976,15.19528764 00781226_DHBD, COC(=O)Nc1c(NCCO)c(=O)c1=O,2,35.50080716,-0.30152,0.01239,-8.204781328,0.337149246,13.95597696 00781307_DHBD, COC(=O)Nc1c(NCN2CCOCC2)c(=S)c1=S,3,8.678998285,-0.29017,-0.03093,-7.895931938,-0.841648602,8.274819432 00781316_DHBD, COC(=O)Nc1c(NC[C@@H](C(=O)N[C@H](C(=O)OC(C)(C)C)C(C)C)C(F)(F)F)c1=O,4,5.316310046,-0.29349,0.0552,-7.986273786,1.50206928,19.57025105 00781333_DHBD, COC(=O)Nc1c(NC[C@@H]2CCCN2)c(=O)c(=O)c1=O,5,52.85452945,-0.30294,-0.04722,-8.243421516,-1.284922308,6.13848388 00782072_DHBD, COC(=O)Nc1c(Nc2cc(C(C)(C)C)nn2-c2ccccn2)c1=O,4,0.029792814,-0.2835,0.00926,-7.7144319,0.251977564,13.54549628 00782160_DHBD, COC(=O)Nc1c(Nc2cc(F)cc(F)c2Cl)c1=O,4,44.89186771,-0.30403,0.01885,-8.273081942,0.51293489,14.80316712 00782972_DHBD, COC(=O)Nc1cc(NC(=O)NC(=O)c2cccc([N+](=O)[O-])c2)ccc1C,0,36.38318249,-0.30249,-0.04239,-8.231176386,-1.153491246,6.771909338 00782991_DHBD, COC(=O)Nc1cc(NC(=O)NC(C)(C)/C(=N/NC(=O)c2ccccc2O)N(C)c2ccccc2)ccc1C,0,17.68935807,-0.28003,-0.00369,-7.620008342,-0.100410066,11.84718164 00783359_DHBD, COC(=O)Nc1cc(NC(=O)Nc2ccc([N+](=O)[O-])cn2)ccc1C,0,7.863885151,-0.30174,-0.03478,-8.210767836,-0.946412492,7.769915081 00783452_DHBD, COC(=O)Nc1cc(NC(=O)Nc2ncc([N+](=O)[O-])s2)ccc1C,0,3.830944041,-0.30618,-0.03592,-8.331586452,-0.977433488,7.620410936 00783455_DHBD, COC(=O)Nc1cc(NC(=O)Nc2nccc(NC(C)=O)n2)ccc1C,0,37.24990839,-0.29228,0.01603,-7.953347992,0.436198742,14.43334107 00783468_DHBD, COC(=O)Nc1cc(NC(=O)Nc2nncs2)ccc1C,0,4.436518526,-0.30052,0.0229,-8.177569928,0.62314106,15.33430027 00783698_DHBD, COC(=O)Nc1cc(NC(=S)NP(=O)(N(C)C=O)N(CCCl)CCCl)ccc1C,1,23.95796333,-0.28711,0.02013,-7.812665054,0.547765482,14.97103142 00783743_DHBD, COC(=O)Nc1cc(NC(=S)N[C@@H]2CCCC[C@H]2/N=C/c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)ccc1C,1,24.02781237,-0.28193,0.00828,-7.671710002,0.225310392,13.41697517 00783789_DHBD, COC(=O)Nc1cc(NC(=S)N[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)ccc1C,1,33.78036384,-0.28446,0.03033,-7.740554844,0.825321762,16.30870009 00783876_DHBD, COC(=O)Nc1cc(NC(=S)Nc2cc(Nc3ccc4ncn(C)c(=O)c4c3)c(C)cc2F)ccc1C,1,27.61632976,-0.2677,0.01573,-7.28449178,0.428035322,14.39399788 00783981_DHBD, COC(=O)Nc1cc(NC(=S)Nc2ccccc2-c2ccc3ccccc3n2)ccc1C,1,49.85452389,-0.28659,-0.00094,-7.798515126,-0.025578716,12.20782761 00784084_DHBD, COC(=O)Nc1cc(NS(=O)(=O)NC(=O)COc2ccc(Cl)cc2)ccc1C,6,6.643860513,-0.30073,0.02304,-8.183284322,0.626950656,15.35266042 00784268_DHBD, COC(=O)Nc1cc(NS(=O)(=O)NCc2cc(C)cc(C(=O)c3ccccc3)c2)ccc1C,6,18.3356394,-0.29395,-0.01858,-7.99879103,-0.505587812,9.894447675 00784533_DHBD, COC(=O)Nc1cc(NS(=O)(=O)Nc2ccc3c(c2)CC[C@@]32OC(=O)NC2=O)ccc1C,6,24.56059284,-0.30327,0.02538,-8.252401278,0.690625332,15.65953735 00784570_DHBD, COC(=O)Nc1cc(NS(=O)(=O)Nc2ccccc2-n2c(C)csc2=S)ccc1C,6,3.162947727,-0.29491,0.00407,-8.024913974,0.110750398,12.86485899 00785559_DHBD, COC(=O)Nc1cc(Nc2c(NS(=O)(=O)c3cc(C#N)ccc3Oc3ccc(C)cc3)c(=S)c2=S)ccc1C,3,52.50409586,-0.29401,-0.03162,-8.000423714,-0.860424468,8.184330081 00785767_DHBD, COC(=O)Nc1cc(Nc2c(N[C@@H]3CCCC[C@H]3NC(C)=O)c(=S)c2=S)ccc1C,3,162.891137,-0.26289,-0.01052,-7.153604946,-0.286263928,10.95146821 00786207_DHBD, COC(=O)Nc1cc(Nc2c(Nc3cc(C)ccn3)c(=S)c2=S)ccc1C,3,53.00096965,-0.27683,-0.0251,-7.532931862,-0.68300614,9.039388878 00786350_DHBD, COC(=O)Nc1cc(Nc2c(Nc3ccc(C(=O)C(F)(F)F)cc3)c(=O)c2=O)ccc1C,2,20.27368332,-0.28597,-0.03227,-7.781644058,-0.878111878,8.099086489 00786469_DHBD, COC(=O)Nc1cc(Nc2c(Nc3ccc(NS(C)(=O)=O)c(Oc4ccccc4)c3)c(=O)c(=O)c2=O)ccc1C,5,56.67880368,-0.28383,-0.04526,-7.723411662,-1.231587964,6.395526095 00786812_DHBD, COC(=O)Nc1cc(Nc2c(Nc3nc(-c4ccccc4)n[nH]3)c2=O)ccc1C,4,29.41561942,-0.27612,0.01836,-7.513611768,0.499601304,14.73890656 00786903_DHBD, COC(=O)Nc1cc(Nc2c(Nc3ncc([N+](=O)[O-])s3)c(=S)c2=S)ccc1C,3,55.43657068,-0.28888,-0.06177,-7.860829232,-1.680848178,4.230338865 00787393_DHBD, COC(=O)[C@@H](Cc1ccccc1)NC(=O)Nc1cc[nH]n1,0,26.04557958,-0.29946,0.05307,-8.148725844,1.444108998,19.29091436 00787604_DHBD, COC(=O)[C@@H](Cc1ccccc1)NC(=S)NC(=O)[C@@H](C)Oc1ccc(Cl)cc1Cl,1,179.138387,-0.31285,0.00209,-8.51308649,0.056871826,12.60519389 00788298_DHBD, COC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)NCCCn1ccnc1,6,19.69579733,-0.30309,0.03427,-8.247503226,0.932534678,16.8254074 00788316_DHBD, COC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)NCCc1ccc(Br)s1,6,85.88856861,-0.31193,0.02642,-8.488052002,0.718925188,15.7959271 00788340_DHBD, COC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)NC[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2,6,49.02079693,-0.32972,0.04516,-8.972142808,1.228866824,18.25356542 00788631_DHBD, COC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)Nc1cccc2c1ncn2C,6,24.5263628,-0.30042,0.02256,-8.174848788,0.613889184,15.28971131 00788676_DHBD, COC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)Nc1nc(C)cc(=O)[nH]1,6,51.59794914,-0.3139,0.01812,-8.54165846,0.493070568,14.70743201 00788748_DHBD, COC(=O)[C@@H](Cc1ccccc1)Nc1c(NC(=O)C(=O)C=O)c(=S)c1=S,3,19.4248123,-0.29559,-0.08009,-8.043417726,-2.179361026,1.827781018 00788761_DHBD, COC(=O)[C@@H](Cc1ccccc1)Nc1c(NC(=O)C(Cl)(Cl)Cl)c1=O,4,11.63397442,-0.30787,-0.00664,-8.377573718,-0.180683696,11.46030688 00789426_DHBD, COC(=O)[C@@H](Cc1ccccc1)Nc1c(NCCc2ccc(O)c(O)c2)c(=O)c(=O)c1=O,5,36.28405702,-0.28518,-0.03196,-7.760147052,-0.869676344,8.139741125 00789796_DHBD, COC(=O)[C@@H](Cc1ccccc1)Nc1c(N[C@@H]2CCCC[C@H]2N)c(=S)c1=S,3,6.740487232,-0.26793,-0.00418,-7.290750402,-0.113743652,11.78292109 00789798_DHBD, COC(=O)[C@@H](Cc1ccccc1)Nc1c(N[C@@H]2CCCC[C@H]2N2C(=O)c3cccc4cccc(c34)C2=O)c(=O)c(=O)c1=O,5,4.336664573,-0.28024,-0.04452,-7.625722736,-1.211451528,6.492572645 00789940_DHBD, COC(=O)[C@@H](Cc1ccccc1)Nc1c(N[C@H](CC(C)C)NC(=O)OC(C)(C)C)c(=S)c1=S,3,11.29202438,-0.28568,-0.01817,-7.773752752,-0.494431138,9.948216709 00790156_DHBD, COC(=O)[C@@H](Cc1ccccc1)Nc1c(Nc2c3ccccc3nc3ccccc23)c(=S)c1=S,3,27.60932924,-0.27072,-0.03956,-7.366670208,-1.076482984,7.143046822 00790196_DHBD, COC(=O)[C@@H](Cc1ccccc1)Nc1c(Nc2cc(C(C)(C)C)nn2-c2ccccc2)c(=S)c1=S,3,0.650726265,-0.27902,-0.01687,-7.592524828,-0.459056318,10.11870389 00790614_DHBD, COC(=O)[C@@H](Cc1ccccc1)Nc1c(Nc2cccc(/N=N/c3cc(C(=O)N4CCCC4)cc(C(=O)N4CCCC4)c3)c2)c(=O)c(=O)c1=O,5,40.5017085,-0.28138,-0.03469,-7.656743732,-0.943963466,7.78171804 00790687_DHBD, COC(=O)[C@@H](Cc1ccccc1)Nc1c(Nc2cccc3cc(C(=O)Nc4ccccc4)[nH]c23)c(=O)c1=O,2,33.84378716,-0.28095,-0.01132,-7.64504283,-0.308033048,10.84655302 00790720_DHBD, COC(=O)[C@@H](Cc1ccccc1)Nc1c(Nc2ccccc2-n2c(C)csc2=S)c(=S)c1=S,3,13.43743857,-0.27268,-0.01468,-7.420004552,-0.399463352,10.40590922 00790740_DHBD, COC(=O)[C@@H](Cc1ccccc1)Nc1c(Nc2ccccc2/N=C/c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(=S)c1=S,3,7.269826152,-0.28629,-0.05607,-7.790351706,-1.525743198,4.977859592 00790927_DHBD, COC(=O)[C@@H](Cc1ccccc1)Nc1c(Nc2ncc(C)s2)c(=O)c1=O,2,25.4924491,-0.28927,0.00316,-7.871441678,0.085988024,12.74551796 00790943_DHBD, COC(=O)[C@@H](Cc1ccccc1)Nc1c(Nc2nccc(NC(C)=O)n2)c(=O)c1=O,2,32.83760112,-0.29037,0.00826,-7.901374218,0.224766164,13.41435229 00791484_DHBD, COC(=O)[C@@H](NC(=O)Nc1ccc2ccccc2c1)C(C)C,0,23.25823066,-0.27954,0.01669,-7.606674756,0.454158266,14.51989611 00792265_DHBD, COC(=O)[C@@H](NS(=O)(=O)NC(=O)c1cn(C)nc1C(F)F)C(C)C,6,1.528327133,-0.35147,0.01964,-9.563990758,0.534431896,14.90677087 00792288_DHBD, COC(=O)[C@@H](NS(=O)(=O)NC1(C2CC2)CC1)C(C)C,6,86.11660718,-0.33828,0.0546,-9.205072392,1.48574244,19.49156466 00792295_DHBD, COC(=O)[C@@H](NS(=O)(=O)NC1c2ccccc2C=Cc2ccccc21)C(C)C,6,54.89271075,-0.29366,0.00632,-7.990899724,0.171976048,13.15993296 00792998_DHBD, COC(=O)[C@@H](Nc1c(NC(=O)c2ccc(-c3ccc(Cl)cc3C(F)(F)F)o2)c(=O)c1=O)C(C)C,2,34.08115275,-0.29993,-0.02425,-8.161515202,-0.65987645,9.150861267 00793244_DHBD, COC(=O)[C@@H](Nc1c(NC2CCCCC2)c1=O)C(C)C,4,2.383848376,-0.27686,0.06587,-7.533748204,1.792414918,20.9695574 00793344_DHBD, COC(=O)[C@@H](Nc1c(NCCCCc2c[nH]cn2)c1=O)C(C)C,4,3.870616353,-0.27295,0.06747,-7.42735163,1.835953158,21.17938778 00793713_DHBD, COC(=O)[C@@H](Nc1c(N[C@@H](C)[C@H](OC)c2ccccc2)c(=O)c(=O)c1=O)C(C)C,5,71.83665633,-0.28968,-0.03485,-7.882598352,-0.94831729,7.760735002 00793740_DHBD, COC(=O)[C@@H](Nc1c(N[C@@H](CO)Cc2ccccc2)c1=O)C(C)C,4,2.767451375,-0.29034,0.05718,-7.900557876,1.555947852,19.82991615 00793749_DHBD, COC(=O)[C@@H](Nc1c(N[C@@H](Cc2ccccc2)C(N)=O)c(=O)c(=O)c1=O)C(C)C,5,23.75297964,-0.28791,-0.02904,-7.834434174,-0.790219056,8.522681568 00794109_DHBD, COC(=O)[C@@H](Nc1c(N[N+](=O)[O-])c(=O)c(=O)c1=O)C(C)C,5,164.0735792,-0.32485,-0.06616,-8.83962329,-1.800306224,3.654616761 00794487_DHBD, COC(=O)[C@@H](Nc1c(Nc2ccc(Cl)cc2)c(=S)c1=S)C(C)C,3,20.48543405,-0.27055,-0.02121,-7.36204427,-0.577153794,9.549538988 00794536_DHBD, COC(=O)[C@@H](Nc1c(Nc2ccc(NC(C)=O)cc2)c1=O)C(C)C,4,3.741818052,-0.26571,0.03352,-7.230341094,0.912126128,16.72704941 00794814_DHBD, COC(=O)[C@@H](Nc1c(Nc2ccccc2C(=O)Cc2cccc(Br)c2)c(=O)c1=O)C(C)C,2,12.44247869,-0.27792,-0.02239,-7.562592288,-0.609263246,9.394789083 00795110_DHBD, COC(=O)[C@@]1(c2ccccc2)NC(=S)C(C=O)(C(=O)NC(=O)NC(=O)c2c(Cl)cccc2Cl)[C@@H]1c1ccccc1,0,50.04877805,-0.30426,-0.00504,-8.279340564,-0.137145456,11.67013726 00795892_DHBD, COC(=O)[C@@]1(c2ccccc2)NC(=S)C(C=O)(C(=O)NC(=S)N[C@@H]2CCCC[C@H]2N(C)Cc2ccccc2)[C@@H]1c1ccccc1,1,36.79557675,-0.28223,0.00024,-7.679873422,0.006530736,12.36257751 00795938_DHBD, COC(=O)[C@@]1(c2ccccc2)NC(=S)C(C=O)(C(=O)NC(=S)N[C@H](CN=P(c2ccc(OC)cc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)c2ccccc2)[C@@H]1c1ccccc1,1,31.71612995,-0.26924,0.00745,-7.326397336,0.20272493,13.30812566 00796046_DHBD, COC(=O)[C@@]1(c2ccccc2)NC(=S)C(C=O)(C(=O)NC(=S)Nc2ccc(C(N)=O)cc2)[C@@H]1c1ccccc1,1,43.23396373,-0.30569,-0.01982,-8.318252866,-0.539329948,9.73182913 00796564_DHBD, COC(=O)[C@@]1(c2ccccc2)NC(=S)C(C=O)(C(=O)NS(=O)(=O)Nc2cc(C(C)(C)C)nn2-c2ccccc2)[C@@H]1c1ccccc1,6,96.31637928,-0.30709,-0.01385,-8.356348826,-0.37687789,10.51475873 00796577_DHBD, COC(=O)[C@@]1(c2ccccc2)NC(=S)C(C=O)(C(=O)NS(=O)(=O)Nc2cc(C)n(C(=O)Nc3ccc(C)cc3)n2)[C@@H]1c1ccccc1,6,106.6739462,-0.30308,0.00792,-8.247231112,0.215514288,13.36976334 00796929_DHBD, COC(=O)[C@@]1(c2ccccc2)NC(=S)C(C=O)(C(=O)Nc2c(NC(=O)[C@@H](C)Oc3ccc(Cl)cc3Cl)c(=O)c(=O)c2=O)[C@@H]1c1ccccc1,5,2.285432144,-0.31826,-0.0532,-8.660300164,-1.44764648,5.354242836 00797057_DHBD, COC(=O)[C@@]1(c2ccccc2)NC(=S)C(C=O)(C(=O)Nc2c(NC(=O)c3ccc(F)cc3)c(=O)c(=O)c2=O)[C@@H]1c1ccccc1,5,65.15487595,-0.32635,-0.05529,-8.88044039,-1.504518306,5.080151902 00797271_DHBD, COC(=O)[C@@]1(c2ccccc2)NC(=S)C(C=O)(C(=O)Nc2c(NC3c4ccccc4C=Cc4ccccc43)c(=S)c2=S)[C@@H]1c1ccccc1,3,10.86533472,-0.27997,-0.02825,-7.618375658,-0.76872205,8.626285318 00797974_DHBD, COC(=O)[C@@]1(c2ccccc2)NC(=S)C(C=O)(C(=O)Nc2c(N[C@H](C)c3ccc(C)cc3)c(=O)c2=O)[C@@H]1c1ccccc1,2,31.24931648,-0.29644,-0.02127,-8.066547416,-0.578786478,9.541670349 00798220_DHBD, COC(=O)[C@@]1(c2ccccc2)NC(=S)C(C=O)(C(=O)Nc2c(Nc3cc(C(=O)N(C(C)C)C(C)C)cc4c(=O)c5cc(C(C)(C)C)cc(NC(C)=O)c5oc34)c2=O)[C@@H]1c1ccccc1,4,14.42268762,-0.28934,-0.01933,-7.873346476,-0.525996362,9.796089684 00798640_DHBD, COC(=O)[C@@]1(c2ccccc2)NC(=S)C(C=O)(C(=O)Nc2c(Nc3ccc4ccccc4c3-c3c(P(c4ccccc4)c4ccccc4)ccc4ccccc34)c2=O)[C@@H]1c1ccccc1,4,35.17337017,-0.27064,-0.01858,-7.364493296,-0.505587812,9.894447675 00798678_DHBD, COC(=O)[C@@]1(c2ccccc2)NC(=S)C(C=O)(C(=O)Nc2c(Nc3cccc(C)c3N3C(=O)CC(c4ccccc4)(c4ccccc4)C3=O)c(=O)c2=O)[C@@H]1c1ccccc1,2,3.636295614,-0.29411,-0.01142,-8.003144854,-0.310754188,10.83343862 00798831_DHBD, COC(=O)[C@@]1(c2ccccc2)NC(=S)C(C=O)(C(=O)Nc2c(Nc3ccccc3NC(=O)c3cccc(N)c3)c(=S)c2=S)[C@@H]1c1ccccc1,3,156.9342934,-0.28754,-0.03994,-7.824365956,-1.086823316,7.093212107 00799060_DHBD, COC(=O)[C@H](C)NC(=O)N/C(N)=N/S(=O)(=O)c1ccc(C)cc1,0,7.589315681,-0.32143,0.02541,-8.746560302,0.691441674,15.66347167 00799216_DHBD, COC(=O)[C@H](C)NC(=O)NCCCl,0,34.09720259,-0.33625,0.06424,-9.14983325,1.748060336,20.7557927 00799359_DHBD, COC(=O)[C@H](C)NC(=O)N[C@H](C)C(C)(C)C,0,25.29170416,-0.32318,0.07582,-8.794180252,2.063168348,22.27444007 00799875_DHBD, COC(=O)[C@H](C)NC(=S)N[C@@H](C(C)C)P(=O)(Oc1ccccc1)Oc1ccccc1,1,12.77854196,-0.29192,0.03592,-7.943551888,0.977433488,17.04179498 00799989_DHBD, COC(=O)[C@H](C)NC(=S)Nc1c(Cl)c(Cl)cc(Cl)c1Cl,1,41.78264268,-0.30171,0.00836,-8.209951494,0.227487304,13.42746669 00799990_DHBD, COC(=O)[C@H](C)NC(=S)Nc1c(Cl)cc(Cl)cc1Cl,1,26.66978357,-0.29874,0.01408,-8.129133636,0.383136512,14.1776103 00800031_DHBD, COC(=O)[C@H](C)NC(=S)Nc1cc(Cl)ccc1Cl,1,50.21954387,-0.29548,0.02151,-8.040424472,0.585317214,15.15201012 00800148_DHBD, COC(=O)[C@H](C)NC(=S)Nc1ccccc1B(F)F,1,17.2838293,-0.29612,-0.00293,-8.057839768,-0.079729402,11.94685108 00800390_DHBD, COC(=O)[C@H](C)NS(=O)(=O)NCCc1c[nH]c2ccccc12,6,5.150055565,-0.27053,0.05241,-7.361500042,1.426149474,19.20435933 00800862_DHBD, COC(=O)[C@H](C)Nc1c(NC(=O)C2CCCCC2)c(=O)c(=O)c1=O,5,43.98398729,-0.30714,-0.04355,-8.357709396,-1.18505647,6.619782313 00801053_DHBD, COC(=O)[C@H](C)Nc1c(NC(=O)c2ccc(-c3ccccc3)cc2)c1=O,4,16.69266392,-0.29453,-0.0153,-8.014573642,-0.41633442,10.32459995 00801268_DHBD, COC(=O)[C@H](C)Nc1c(NC(c2ccccc2)(c2ccccc2)[C@@H]2OC(C)(C)O[C@H]2C(c2ccccc2)c2ccccc2)c(=S)c1=S,3,5.02887378,-0.27389,-0.01121,-7.452930346,-0.305039794,10.86097886 00801438_DHBD, COC(=O)[C@H](C)Nc1c(NCCN(Cc2ccccn2)Cc2ccccn2)c(=O)c(=O)c1=O,5,47.654842,-0.28158,-0.0239,-7.662186012,-0.65035246,9.196761662 00801663_DHBD, COC(=O)[C@H](C)Nc1c(NCc2ccc3oc(=O)ccc3c2)c(=O)c1=O,2,8.1592687,-0.29237,-0.01719,-7.955797018,-0.467763966,10.07673782 00801844_DHBD, COC(=O)[C@H](C)Nc1c(N[C@@H](c2ccccc2)[C@@H](NOS(C)(=O)=O)c2ccccc2)c(=S)c1=S,3,35.17710211,-0.28269,-0.02296,-7.692390666,-0.624773744,9.32003701 00802033_DHBD, COC(=O)[C@H](C)Nc1c(N[C@H](C2(c3ccccc3)CC2)P(=O)(OC(C)C)OC(C)C)c1=O,4,10.35212343,-0.28897,0.05779,-7.863278258,1.572546806,19.90991398 00802418_DHBD, COC(=O)[C@H](C)Nc1c(Nc2cc3cccnc3c3ncccc23)c(=O)c(=O)c1=O,5,39.55532927,-0.29079,-0.04281,-7.912803006,-1.164920034,6.716828863 00802549_DHBD, COC(=O)[C@H](C)Nc1c(Nc2ccc(Cl)cn2)c1=O,4,16.11784911,-0.27991,0.02033,-7.616742974,0.553207762,14.99726022 00802678_DHBD, COC(=O)[C@H](C)Nc1c(Nc2ccc3ccc4cccc5ccc2c3c45)c(=O)c(=O)c1=O,5,60.60239309,-0.2716,-0.04143,-7.39061624,-1.127368302,6.897807566 00803113_DHBD, COC(=O)[C@H](CC(C)C)NC(=O)N/C(N)=N/S(=O)(=O)c1ccc(C)cc1,0,1.037968545,-0.32339,0.02451,-8.799894646,0.666951414,15.54544209 00803310_DHBD, COC(=O)[C@H](CC(C)C)NC(=O)NC[C@H]1CC[C@@](C)(N=C=O)CC1,0,39.74798412,-0.32998,0.07682,-8.979217772,2.090379748,22.40558406 00803651_DHBD, COC(=O)[C@H](CC(C)C)NC(=O)Nc1nc(C)cc(C)n1,0,50.08880309,-0.31682,0.02911,-8.621115748,0.792123854,16.14870443 00804004_DHBD, COC(=O)[C@H](CC(C)C)NC(=S)N[C@H](CN=P(c1ccc(OC)cc1)(c1ccc(OC)cc1)c1ccc(OC)cc1)C(C)(C)C,1,32.92940046,-0.27045,0.03761,-7.35932313,1.023420754,17.26342832 00804092_DHBD, COC(=O)[C@H](CC(C)C)NC(=S)Nc1cc2ccc(O)cc2oc1=O,1,17.06812798,-0.28569,-0.01164,-7.774024866,-0.316740696,10.80458695 00804545_DHBD, COC(=O)[C@H](CC(C)C)NS(=O)(=O)N[C@@H]1CCCC[C@H]1n1cncc1-c1ccccc1,6,80.56328172,-0.28385,0.03739,-7.72395589,1.017434246,17.23457664 00804571_DHBD, COC(=O)[C@H](CC(C)C)NS(=O)(=O)N[C@H](C)c1ccc(C)cc1,6,6.571947112,-0.32839,0.03869,-8.935951646,1.052809066,17.40506382 00804633_DHBD, COC(=O)[C@H](CC(C)C)NS(=O)(=O)Nc1cc(C#N)nn1-c1ccc(C)cc1,6,51.47663686,-0.31767,0.00755,-8.644245438,0.20544607,13.32124006 00804806_DHBD, COC(=O)[C@H](CC(C)C)NS(=O)(=O)Nc1nc(C)cc(=O)[nH]1,6,7.644747013,-0.31975,0.01305,-8.70084515,0.35510877,14.04253199 00805336_DHBD, COC(=O)[C@H](CC(C)C)Nc1c(NC2=NCCS2)c(=O)c(=O)c1=O,5,57.30110446,-0.30222,-0.04376,-8.223829308,-1.190770864,6.592242075 00805357_DHBD, COC(=O)[C@H](CC(C)C)Nc1c(NC=C(C=O)c2ccccc2)c(=O)c1=O,2,19.89859028,-0.28719,-0.01413,-7.814841966,-0.384497082,10.47803842 00805420_DHBD, COC(=O)[C@H](CC(C)C)Nc1c(NCCC2=CCCCC2)c(=O)c(=O)c1=O,5,35.5752086,-0.28841,-0.02674,-7.848039874,-0.727632836,8.824312739 00805629_DHBD, COC(=O)[C@H](CC(C)C)Nc1c(NC[C@@H]2CCCN2C(=O)OC(C)(C)C)c(=O)c1=O,2,26.87660524,-0.27373,0.04091,-7.448576522,1.113218374,17.69620348 00805673_DHBD, COC(=O)[C@H](CC(C)C)Nc1c(NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(=O)c1=O,2,1.331206786,-0.30122,-0.01086,-8.196617908,-0.295515804,10.90687926 00805694_DHBD, COC(=O)[C@H](CC(C)C)Nc1c(NCc2ccc(Cl)cc2)c(=S)c1=S,3,2.473320579,-0.27291,-0.01001,-7.426263174,-0.272386114,11.01835165 00805698_DHBD, COC(=O)[C@H](CC(C)C)Nc1c(NCc2ccc(F)cc2)c(=S)c1=S,3,18.40652115,-0.27235,-0.00909,-7.41102479,-0.247351626,11.13900411 00806061_DHBD, COC(=O)[C@H](CC(C)C)Nc1c(N[C@H](C)P(=O)(Oc2ccccc2)Oc2ccccc2)c(=O)c1=O,2,34.18013874,-0.28258,0.03178,-7.689397412,0.864778292,16.49885887 00806371_DHBD, COC(=O)[C@H](CC(C)C)Nc1c(Nc2cc(C)c3c(c2C)/C(=C2\c4ccccc4-c4ccc(N(C)C)cc42)[C@H](C)CS3)c1=O,4,0.933540655,-0.25018,-0.00496,-6.807748052,-0.134968544,11.68062878 00806409_DHBD, COC(=O)[C@H](CC(C)C)Nc1c(Nc2cc(Cl)c(Oc3ncc(C(F)(F)F)cc3Cl)c(Cl)c2)c(=O)c1=O,2,29.96162751,-0.29884,0.00015,-8.131854776,0.00408171,12.35077456 00806464_DHBD, COC(=O)[C@H](CC(C)C)Nc1c(Nc2cc3cccnc3c3ncccc23)c(=O)c(=O)c1=O,5,62.32303021,-0.2911,-0.04138,-7.92123854,-1.126007732,6.904364765 00806737_DHBD, COC(=O)[C@H](CC(C)C)Nc1c(Nc2ccc3ccccc3c2-c2c(P(c3ccccc3)c3ccccc3)ccc3ccccc23)c(=O)c1=O,2,1.829470859,-0.27003,-0.01342,-7.347894342,-0.365176988,10.57115065 00806812_DHBD, COC(=O)[C@H](CC(C)C)Nc1c(Nc2cccc3c(OCC(C)C)cc(C(=O)NCc4ccccc4)nc23)c(=O)c(=O)c1=O,5,74.31413932,-0.28506,-0.03824,-7.756881684,-1.040563936,7.316156885 00807888_DHBD, COC(=O)[C@H]1N[C@@H](c2ccccc2)[C@@H](C(=O)NC(=S)NCCC[C@H](C)Nc2cc(OC)c(Oc3ccc(Cl)c(Cl)c3)c3c(C)ccnc23)[C@@H]1c1ccc(Br)cc1,1,34.03839266,-0.26096,0.0048,-7.101086944,0.13061472,12.9605941 00808613_DHBD, COC(=O)[C@H]1N[C@@H](c2ccccc2)[C@@H](C(=O)NS(=O)(=O)N[C@H](C)c2nc3ccc(F)cc3s2)[C@@H]1c1ccc(Br)cc1,6,27.12918372,-0.31339,0.01541,-8.527780646,0.419327674,14.3520318 00808735_DHBD, COC(=O)[C@H]1N[C@@H](c2ccccc2)[C@@H](C(=O)NS(=O)(=O)Nc2ccc(C)cc2C(=O)O)[C@@H]1c1ccc(Br)cc1,6,2.697706274,-0.31614,0.01536,-8.602611996,0.417967104,14.3454746 00808821_DHBD, COC(=O)[C@H]1N[C@@H](c2ccccc2)[C@@H](C(=O)NS(=O)(=O)Nc2ccccc2C#Cc2ccccc2/C([O-])=C/C(=O)c2ccccc2)[C@@H]1c1ccc(Br)cc1,6,71.75814855,-0.30234,-0.02509,-8.227094676,-0.682734026,9.040700318 00810444_DHBD, COC(=O)[C@H]1N[C@@H](c2ccccc2)[C@@H](C(=O)Nc2c(Nc3cc(Cl)cc(Cl)c3Cl)c(=O)c(=O)c2=O)[C@@H]1c1ccc(Br)cc1,5,67.29655186,-0.30972,-0.0543,-8.427914808,-1.47757902,5.20998445 00810718_DHBD, COC(=O)[C@H]1N[C@@H](c2ccccc2)[C@@H](C(=O)Nc2c(Nc3ccc(S(N)(=O)=O)cc3Br)c(=S)c2=S)[C@@H]1c1ccc(Br)cc1,3,39.60988435,-0.29813,-0.03788,-8.112534682,-1.030767832,7.363368721 00811307_DHBD, COC(=O)[C@]1(Cc2ccc(C(C)(C)C)cc2)CCC[C@@H]1NC(=O)NC1([C@H](COCc2ccccc2)NC(=O)OC(C)(C)C)COC1,0,2.999730016,-0.30625,0.04895,-8.33349125,1.33199803,18.75060113 00811401_DHBD, COC(=O)[C@]1(Cc2ccc(C(C)(C)C)cc2)CCC[C@@H]1NC(=O)NCc1ccc2c(c1)OCO2,0,0.149016724,-0.28388,0.05359,-7.724772232,1.458258926,19.35910924 00811523_DHBD, COC(=O)[C@]1(Cc2ccc(C(C)(C)C)cc2)CCC[C@@H]1NC(=O)N[C@]12CC[C@H](CC1=O)C2(C)C,0,21.97064907,-0.30611,0.05126,-8.329681654,1.394856364,19.05354374 00811767_DHBD, COC(=O)[C@]1(Cc2ccc(C(C)(C)C)cc2)CCC[C@@H]1NC(=S)NC(=O)/C(C#N)=C(\NCc1ccccc1)SC,1,25.86155822,-0.2808,0.00025,-7.64096112,0.00680285,12.36388895 00812082_DHBD, COC(=O)[C@]1(Cc2ccc(C(C)(C)C)cc2)CCC[C@@H]1NC(=S)N[C@H](c1ccccc1)[C@H](N)c1ccccc1,1,12.92496359,-0.27989,0.03812,-7.616198746,1.037298568,17.33031175 00812182_DHBD, COC(=O)[C@]1(Cc2ccc(C(C)(C)C)cc2)CCC[C@@H]1NC(=S)Nc1ccc(C(F)(F)F)cc1,1,33.37228332,-0.29824,0.01115,-8.115527936,0.30340711,13.79335842 00812288_DHBD, COC(=O)[C@]1(Cc2ccc(C(C)(C)C)cc2)CCC[C@@H]1NC(=S)Nc1nc(-c2ccc(Cl)c(Cl)c2Cl)c(-n2cncn2)s1,1,50.34362044,-0.29684,-0.01065,-8.077431976,-0.28980141,10.93441949 00812352_DHBD, COC(=O)[C@]1(Cc2ccc(C(C)(C)C)cc2)CCC[C@@H]1NS(=O)(=O)NC(=O)CC(C)C,6,35.50542508,-0.30719,0.05729,-8.359069966,1.558941106,19.84434199 00812524_DHBD, COC(=O)[C@]1(Cc2ccc(C(C)(C)C)cc2)CCC[C@@H]1NS(=O)(=O)NC[C@@H](O)c1ccccc1,6,21.07606246,-0.31993,0.04089,-8.705743202,1.112674146,17.6935806 00812556_DHBD, COC(=O)[C@]1(Cc2ccc(C(C)(C)C)cc2)CCC[C@@H]1NS(=O)(=O)NS(=O)(=O)C(F)(F)F,6,55.65991666,-0.31569,0.04746,-8.590366866,1.291453044,18.55519659 00812578_DHBD, COC(=O)[C@]1(Cc2ccc(C(C)(C)C)cc2)CCC[C@@H]1NS(=O)(=O)N[C@@H](CCc1ccccc1)P(=O)(Oc1ccccc1)Oc1ccccc1,6,51.94147423,-0.31078,0.045,-8.456758892,1.224513,18.23258238 00812609_DHBD, COC(=O)[C@]1(Cc2ccc(C(C)(C)C)cc2)CCC[C@@H]1NS(=O)(=O)N[C@@H]1CCCC[C@H]1n1c(C)ccc1C,6,67.46478204,-0.27234,0.05626,-7.410752676,1.530913364,19.70926368 00813178_DHBD, COC(=O)[C@]1(Cc2ccc(C(C)(C)C)cc2)CCC[C@@H]1Nc1c(NC(=O)c2ccc(C)cc2)c1=O,4,17.14776062,-0.28628,0.00977,-7.790079592,0.265855378,13.61237971 00813253_DHBD, COC(=O)[C@]1(Cc2ccc(C(C)(C)C)cc2)CCC[C@@H]1Nc1c(NC(=O)c2ccccc2C)c(=S)c1=S,3,38.94844002,-0.28285,-0.02854,-7.69674449,-0.776613356,8.588253562 00813288_DHBD, COC(=O)[C@]1(Cc2ccc(C(C)(C)C)cc2)CCC[C@@H]1Nc1c(NC(=O)c2cn(-c3ccccc3)nc2-c2ccc(C)cc2)c(=O)c1=O,2,16.84911374,-0.28956,-0.0026,-7.879332984,-0.07074964,11.99012859 00813509_DHBD, COC(=O)[C@]1(Cc2ccc(C(C)(C)C)cc2)CCC[C@@H]1Nc1c(NCCCN2CCOCC2)c(=S)c1=S,3,8.502522961,-0.26833,-0.00541,-7.301634962,-0.147213674,11.62161399 00813559_DHBD, COC(=O)[C@]1(Cc2ccc(C(C)(C)C)cc2)CCC[C@@H]1Nc1c(NCCN2CCOCC2)c(=O)c(=O)c1=O,5,36.90186809,-0.28556,-0.02703,-7.770487384,-0.735524142,8.786280982 00813571_DHBD, COC(=O)[C@]1(Cc2ccc(C(C)(C)C)cc2)CCC[C@@H]1Nc1c(NCCO)c(=O)c(=O)c1=O,5,35.79533423,-0.29167,-0.0311,-7.936749038,-0.84627454,8.252524954 00813859_DHBD, COC(=O)[C@]1(Cc2ccc(C(C)(C)C)cc2)CCC[C@@H]1Nc1c(N[C@@H](C)C(C)C)c(=O)c(=O)c1=O,5,4.861062708,-0.27027,-0.01492,-7.354425078,-0.405994088,10.37443467 00813924_DHBD, COC(=O)[C@]1(Cc2ccc(C(C)(C)C)cc2)CCC[C@@H]1Nc1c(N[C@@H](NC(C)=O)C(C)C)c(=O)c1=O,2,6.658736515,-0.28888,0.02474,-7.860829232,0.673210036,15.5756052 00814135_DHBD, COC(=O)[C@]1(Cc2ccc(C(C)(C)C)cc2)CCC[C@@H]1Nc1c(N[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)c(=O)c(=O)c1=O,5,51.91099027,-0.29004,-0.03821,-7.892394456,-1.039747594,7.320091205 00814242_DHBD, COC(=O)[C@]1(Cc2ccc(C(C)(C)C)cc2)CCC[C@@H]1Nc1c(N[C@H]2c3ccccc3C[C@H]2O)c1=O,4,4.573911603,-0.27016,0.04178,-7.351431824,1.136892292,17.81029875 00814858_DHBD, COC(=O)[C@]1(Cc2ccc(C(C)(C)C)cc2)CCC[C@@H]1Nc1c(Nc2cccc3c(OCC(C)C)cc(C(=O)NCc4ccccc4)nc23)c1=O,4,37.55386816,-0.27087,-0.01171,-7.370751918,-0.318645494,10.79540687 00814968_DHBD, COC(=O)[C@]1(Cc2ccc(C(C)(C)C)cc2)CCC[C@@H]1Nc1c(Nc2ccccc2N)c(=O)c1=O,2,22.30654892,-0.27424,0.0199,-7.462454336,0.54150686,14.9408683 00814990_DHBD, COC(=O)[C@]1(Cc2ccc(C(C)(C)C)cc2)CCC[C@@H]1Nc1c(Nc2ccccc2SC(C)(C)C)c1=O,4,21.97452805,-0.2755,0.03357,-7.4967407,0.913486698,16.73360661 00815097_DHBD, COC(=O)[C@]1(Cc2ccc(C(C)(C)C)cc2)CCC[C@@H]1Nc1c(Nc2nc3ccccc3[nH]2)c(=S)c1=S,3,2.637152192,-0.26708,-0.02376,-7.267620712,-0.646542864,9.215121821 00815186_DHBD, COC(=O)[C@]1(Cc2ccc(C(C)(C)C)cc2)CCC[C@@H]1Nc1c(Nc2nonc2/C=C/c2ccccc2)c1=O,4,11.48037662,-0.28805,-0.01698,-7.83824377,-0.462049572,10.10427805 00815288_DHBD, COC(=O)c1c(NC(=O)NC(=O)c2ccccc2F)nn2ccccc12,0,26.30961279,-0.29919,-0.00107,-8.141378766,-0.029116198,12.19077889 00815385_DHBD, COC(=O)c1c(NC(=O)NCN(C)[N+](=O)[O-])nn2ccccc12,0,27.28054404,-0.30017,0.00381,-8.168045938,0.103675434,12.83076155 00815445_DHBD, COC(=O)c1c(NC(=O)N[C@@H](C)c2ccccc2)nn2ccccc12,0,33.85980174,-0.29297,0.00998,-7.972123858,0.271569772,13.63991995 00815487_DHBD, COC(=O)c1c(NC(=O)N[C@@H]2c3ccccc3C[C@@H]2O)nn2ccccc12,0,26.15167256,-0.29221,0.01074,-7.951443194,0.292250436,13.73958938 00815882_DHBD, COC(=O)c1c(NC(=S)NC(C)(C)C(=O)O)nn2ccccc12,1,62.32532077,-0.28695,0.00786,-7.80831123,0.213881604,13.3618947 00816709_DHBD, COC(=O)c1c(NS(=O)(=O)Nc2c(C)cccc2C(C)C)nn2ccccc12,6,2.782981388,-0.30151,-0.00001,-8.204509214,-0.000272114,12.32979152 00816848_DHBD, COC(=O)c1c(NS(=O)(=O)Nc2cccc(N)n2)nn2ccccc12,6,6.235706166,-0.29456,-0.0064,-8.015389984,-0.17415296,11.49178144 00817660_DHBD, COC(=O)c1c(Nc2c(NCCc3ccc(O)cc3)c(=O)c2=O)nn2ccccc12,2,47.32866366,-0.27873,-0.00683,-7.584633522,-0.185853862,11.43538952 00817727_DHBD, COC(=O)c1c(Nc2c(NC[C@@H]3CCCO3)c(=O)c(=O)c2=O)nn2ccccc12,5,60.35675127,-0.28108,-0.02645,-7.648580312,-0.71974153,8.862344495 00818554_DHBD, COC(=O)c1c(Nc2c(Nc3cc(OC)ccc3OC)c2=O)nn2ccccc12,4,37.15888767,-0.26312,0.01179,-7.159863568,0.320822406,13.87729057 00818974_DHBD, COC(=O)c1c(Nc2c(Nc3ccccc3/N=C/c3ccc(Cl)cc3)c2=O)nn2ccccc12,4,63.08867414,-0.27132,-0.02257,-7.382997048,-0.614161298,9.371183165 00819183_DHBD, COC(=O)c1c(Nc2c(Nc3nccc(NC(C)=O)n3)c(=O)c(=O)c2=O)nn2ccccc12,5,57.60957408,-0.29107,-0.03584,-7.920422198,-0.975256576,7.630902455 00819668_DHBD, COC(=O)c1ccc(CNC(=O)Nc2cc3cccnc3c3ncccc23)cc1,0,47.287926,-0.29633,-0.00065,-8.063554162,-0.01768741,12.24585937 00819741_DHBD, COC(=O)c1ccc(CNC(=O)Nc2ccc3sc(N(C)C(=O)OC(C)(C)C)nc3c2I)cc1,0,22.49123065,-0.28646,0.00804,-7.794977644,0.218779656,13.38550062 00819762_DHBD, COC(=O)c1ccc(CNC(=O)Nc2cccc3cccnc23)cc1,0,19.73733345,-0.28537,-0.00352,-7.765317218,-0.095784128,11.86947612 00819871_DHBD, COC(=O)c1ccc(CNC(=S)NC(=O)Cc2ccccc2)cc1,1,41.78034355,-0.29424,0.00519,-8.006682336,0.141227166,13.01174025 00819989_DHBD, COC(=O)c1ccc(CNC(=S)NCCCC(=O)c2cccc(C)c2)cc1,1,19.61285242,-0.29693,0.00547,-8.079881002,0.148846358,13.04846057 00820655_DHBD, COC(=O)c1ccc(CNS(=O)(=O)NS(=O)(=O)c2cc(C(C)C)ccc2Cl)cc1,6,11.55661245,-0.33605,-0.00359,-9.14439097,-0.097688926,11.86029604 00820715_DHBD, COC(=O)c1ccc(CNS(=O)(=O)N[C@@H]2C[C@H](c3ccccc3)c3ccc(C)cc3N(CC(=O)OC(C)(C)C)C2=O)cc1,6,141.8163972,-0.31712,-0.00941,-8.629279168,-0.256059274,11.09703804 00820923_DHBD, COC(=O)c1ccc(CNS(=O)(=O)Nc2cccc3c(OCC(C)C)cc(C(=O)NCc4c(F)c(F)c(F)c(F)c4F)nc23)cc1,6,2.679727474,-0.30481,-0.02604,-8.294306834,-0.708584856,8.91611353 00821495_DHBD, COC(=O)c1ccc(CNc2c(NC3([C@H](COCc4ccccc4)NC(=O)OC(C)(C)C)COC3)c(=O)c(=O)c2=O)cc1,5,1.405630663,-0.28319,-0.02622,-7.705996366,-0.713482908,8.892507612 00821859_DHBD, COC(=O)c1ccc(CNc2c(NCc3ccc(C(=O)c4ccc(C)cc4)cc3)c(=O)c(=O)c2=O)cc1,5,14.86542797,-0.29644,-0.03369,-8.066547416,-0.916752066,7.912862027 00821890_DHBD, COC(=O)c1ccc(CNc2c(NCc3ccccc3)c2=O)cc1,4,48.81417836,-0.28507,0.00102,-7.757153798,0.027755628,12.46486982 00822182_DHBD, COC(=O)c1ccc(CNc2c(N[C@@H]3c4ccccc4C[C@H]3OC(=O)CCl)c2=O)cc1,4,28.750339,-0.29208,-0.0015,-7.947905712,-0.0408171,12.13438698 00822191_DHBD, COC(=O)c1ccc(CNc2c(N[C@H](C(=O)N(CC(C)C)CC(C)C)C(C)(C)C)c(=O)c(=O)c2=O)cc1,5,19.70445457,-0.28992,-0.03229,-7.889129088,-0.878656106,8.096463609 00822852_DHBD, COC(=O)c1ccc(CNc2c(Nc3ccc(OC)cc3[N+](=O)[O-])c(=O)c2=O)cc1,2,11.31947553,-0.28361,-0.05308,-7.717425154,-1.444381112,5.369980114 00823491_DHBD, COC(=O)c1ccc(NC(=O)NCCC2=CCCCC2)cc1,0,28.18989075,-0.29961,0.0178,-8.152807554,0.48436292,14.66546593 00823658_DHBD, COC(=O)c1ccc(NC(=O)N[C@H](C2(c3ccccc3)CC2)P(=O)(OC(C)C)OC(C)C)cc1,0,23.77842028,-0.30259,0.01516,-8.233897526,0.412524824,14.3192458 00823803_DHBD, COC(=O)c1ccc(NC(=O)Nc2ccc(OC)c(Cl)c2)cc1,0,0.221227584,-0.28603,0.01055,-7.783276742,0.28708027,13.71467202 00823828_DHBD, COC(=O)c1ccc(NC(=O)Nc2ccc3sc(N(C)C(=O)OC(C)(C)C)nc3c2I)cc1,0,20.66148914,-0.28674,0.01227,-7.802596836,0.333883878,13.94023968 00823976_DHBD, COC(=O)c1ccc(NC(=S)NC(=O)[C@@H]2[C@H](/C=C(\Cl)C(F)(F)F)C2(C)C)cc1,1,54.69394514,-0.30628,-0.01833,-8.334307592,-0.498784962,9.927233671 00824078_DHBD, COC(=O)c1ccc(NC(=S)NCCCCCc2cnc[nH]2)cc1,1,35.23745757,-0.29087,-0.00175,-7.914979918,-0.04761995,12.10160098 00824181_DHBD, COC(=O)c1ccc(NC(=S)N[C@@H](CO)C(=O)O)cc1,1,41.53767432,-0.30264,0.0018,-8.235258096,0.04898052,12.56716213 00824466_DHBD, COC(=O)c1ccc(NC(=S)Nc2nc(-c3ccc(Cl)c(Cl)c3Cl)c(-n3cncn3)s2)cc1,1,26.80184988,-0.30916,-0.02099,-8.412676424,-0.571167286,9.578390665 00825797_DHBD, COC(=O)c1ccc(Nc2c(NCCc3c[nH]c4ccccc34)c(=O)c2=O)cc1,2,40.24688548,-0.28656,-0.00651,-7.797698784,-0.177146214,11.4773556 00825928_DHBD, COC(=O)c1ccc(Nc2c(NCc3cc(C)cc(C(=O)c4ccccc4)c3)c(=O)c(=O)c2=O)cc1,5,50.90058139,-0.29778,-0.05156,-8.103010692,-1.403019784,5.569318975 00826368_DHBD, COC(=O)c1ccc(Nc2c(N[C@H](CN3CCCCC3)C(C)(C)C)c(=O)c(=O)c2=O)cc1,5,49.72415328,-0.29191,-0.04447,-7.943279774,-1.210090958,6.499129845 00826430_DHBD, COC(=O)c1ccc(Nc2c(N[C@H]3CCCc4ccccc43)c(=S)c2=S)cc1,3,19.84186084,-0.27742,-0.02773,-7.548986588,-0.754572122,8.694480191 00826553_DHBD, COC(=O)c1ccc(Nc2c(Nc3c(F)cccc3F)c(=O)c2=O)cc1,2,37.85276609,-0.28949,-0.00898,-7.877428186,-0.244358372,11.15342995 00826695_DHBD, COC(=O)c1ccc(Nc2c(Nc3cc(F)c(F)c(F)c3F)c2=O)cc1,4,16.36976286,-0.28974,0.00619,-7.884231036,0.168438566,13.14288424 00826723_DHBD, COC(=O)c1ccc(Nc2c(Nc3cc([N+](=O)[O-])ccc3Cl)c2=O)cc1,4,20.83919379,-0.29229,-0.04471,-7.953620106,-1.216621694,6.467655288 00826797_DHBD, COC(=O)c1ccc(Nc2c(Nc3ccc(C(=O)O)c(O)c3)c(=O)c2=O)cc1,2,54.46207343,-0.29403,-0.01456,-8.000967942,-0.396197984,10.4216465 00826979_DHBD, COC(=O)c1ccc(Nc2c(Nc3ccc4c(c3)C(C)(C)CC(C)(C)S4)c2=O)cc1,4,38.13714678,-0.27019,0.0042,-7.352248166,0.11428788,12.8819077 00827128_DHBD, COC(=O)c1ccc(Nc2c(Nc3ccccc3-n3c(C)csc3=S)c(=O)c(=O)c2=O)cc1,5,48.68419849,-0.29001,-0.05046,-7.891578114,-1.373087244,5.713577361 00827195_DHBD, COC(=O)c1ccc(Nc2c(Nc3ccccc3N)c2=O)cc1,4,4.875152684,-0.27021,0.01024,-7.352792394,0.278644736,13.67401739 00827319_DHBD, COC(=O)c1ccc(Nc2c(Nc3nc4c(Cl)cccc4s3)c2=O)cc1,4,0.011980065,-0.28918,0.00048,-7.868992652,0.013061472,12.39405207 00827686_DHBD, COC(=O)c1ccccc1CS(=O)(=O)NC(=O)N[C@@H](NC(=O)C(F)(F)F)c1ccccn1,0,8.781268137,-0.34559,0.00647,-9.403987726,0.176057758,13.17960456 00827726_DHBD, COC(=O)c1ccccc1CS(=O)(=O)NC(=O)N[C@H](C(=O)NC(C)C)C(C)(C)C,0,16.77770181,-0.33511,0.01547,-9.118812254,0.420960358,14.35990044 00827763_DHBD, COC(=O)c1ccccc1CS(=O)(=O)NC(=O)N[C@H]1CC[C@H](C)CC1,0,51.7950447,-0.33671,0.00173,-9.162350494,0.047075722,12.55798206 00828112_DHBD, COC(=O)c1ccccc1CS(=O)(=O)NC(=S)NC(C)(C)/C(=N/NC(=O)c1ccccc1O)N(C)c1ccccc1,1,7.424847106,-0.29752,0.0146,-8.095935728,0.39728644,14.24580517 00828295_DHBD, COC(=O)c1ccccc1CS(=O)(=O)NC(=S)N[C@@H]1C[C@@H]2C[C@H]([C@H]1C)C2(C)C,1,6.057999512,-0.30258,0.00553,-8.233625412,0.150479042,13.05632921 00828923_DHBD, COC(=O)c1ccccc1CS(=O)(=O)NS(=O)(=O)N[C@H]1CCCC[C@H]1[NH+](C)C,6,107.924235,-0.32581,0.01248,-8.865746234,0.339598272,13.96777992 00829052_DHBD, COC(=O)c1ccccc1CS(=O)(=O)NS(=O)(=O)Nc1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1F,6,23.03853355,-0.31935,0.00238,-8.68996059,0.064763132,12.64322565 00829089_DHBD, COC(=O)c1ccccc1CS(=O)(=O)NS(=O)(=O)Nc1cccc2c1N[C@@H](C)CC2,6,74.43846588,-0.27639,0.01086,-7.520958846,0.295515804,13.75532666 00829277_DHBD, COC(=O)c1ccccc1CS(=O)(=O)Nc1c(NC(=O)COc2ccc(Cl)cc2)c1=O,4,22.81048585,-0.31534,-0.00147,-8.580842876,-0.040000758,12.1383213 00830161_DHBD, COC(=O)c1ccccc1CS(=O)(=O)Nc1c(N[C@@H](C)c2ccc(Br)cc2)c1=O,4,8.682279553,-0.307,0.00782,-8.3538998,0.212793148,13.35664894 00830181_DHBD, COC(=O)c1ccccc1CS(=O)(=O)Nc1c(N[C@@H](CO)C(=O)O)c1=O,4,47.5789516,-0.3224,-0.00609,-8.77295536,-0.165717426,11.53243608 00830361_DHBD, COC(=O)c1ccccc1CS(=O)(=O)Nc1c(N[C@H](C(=O)N2CCC[C@@H]2c2cc3cccc4ccc5cccc2c5c43)C(C)(C)C)c1=O,4,26.61668735,-0.26282,-0.00764,-7.151700148,-0.207895096,11.3291629 00830383_DHBD, COC(=O)c1ccccc1CS(=O)(=O)Nc1c(N[C@H](C(=O)OC)C(C)C)c(=O)c1=O,2,28.88312873,-0.30271,-0.00632,-8.237162894,-0.171976048,11.50227296 00830514_DHBD, COC(=O)c1ccccc1CS(=O)(=O)Nc1c(N[C@H]2CC[C@H](C)CC2)c(=O)c(=O)c1=O,5,37.55336501,-0.30802,-0.04491,-8.381655428,-1.222063974,6.44142649 00831058_DHBD, COC(=O)c1ccccc1CS(=O)(=O)Nc1c(Nc2ccc3c(c2)CC[C@]32OC(=O)N(CC(=O)N3Cc4ccccc4CC[C@H]3C)C2=O)c(=O)c(=O)c1=O,5,40.74601332,-0.29951,-0.05041,-8.150086414,-1.371726674,5.72013456 00831389_DHBD, COC(=O)c1ccccc1CS(=O)(=O)Nc1c(Nc2nc3c(C)cccc3s2)c1=O,4,29.25457638,-0.29057,-0.00945,-7.906816498,-0.25714773,11.09179228 00831528_DHBD, COC(=O)c1ccccc1S(=O)(=O)NC(=O)NC(=O)COc1ccc(Cl)cc1Cl,0,54.53419048,-0.30416,-0.01288,-8.276619424,-0.350482832,10.6419684 00831738_DHBD, COC(=O)c1ccccc1S(=O)(=O)NC(=O)NS(=O)c1c(C(C)C)cc(C(C)C)cc1C(C)C,0,12.18834027,-0.3288,0.00341,-8.94710832,0.092790874,12.77830395 00831788_DHBD, COC(=O)c1ccccc1S(=O)(=O)NC(=O)N[C@@H]1C[C@H](c2ccccc2)c2ccc(C)cc2N(CC(=O)OC(C)(C)C)C1=O,0,2.482786369,-0.31735,-0.00288,-8.63553779,-0.078368832,11.95340827 00832000_DHBD, COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1cccc2cc(C(=O)Nc3ccccc3)[nH]c12,0,39.4363555,-0.2972,-0.00704,-8.08722808,-0.191568256,11.40784929 00832083_DHBD, COC(=O)c1ccccc1S(=O)(=O)NC(=S)N/C(=N/c1c(C(C)C)cccc1C(C)C)c1ccc(OC)cc1,1,32.33562589,-0.28972,-0.00746,-7.883686808,-0.202997044,11.35276881 00832088_DHBD, COC(=O)c1ccccc1S(=O)(=O)NC(=S)NC(=Nc1cc([N+](=O)[O-])ccc1Cl)c1ccccc1,1,48.27188455,-0.30582,-0.03242,-8.321790348,-0.882193588,8.079414891 00832468_DHBD, COC(=O)c1ccccc1S(=O)(=O)NC(=S)Nc1cc(C)ccc1C,1,30.26491203,-0.29313,-0.00722,-7.976477682,-0.196466308,11.38424337 00832490_DHBD, COC(=O)c1ccccc1S(=O)(=O)NC(=S)Nc1cc2cccnc2c2ncccc12,1,5.823202045,-0.30518,-0.01287,-8.304375052,-0.350210718,10.64327984 00833486_DHBD, COC(=O)c1ccccc1S(=O)(=O)Nc1c(NC(=O)c2cc(F)c(F)c(F)c2F)c(=O)c1=O,2,32.52717784,-0.32994,-0.03872,-8.978129316,-1.053625408,7.253207771 00833717_DHBD, COC(=O)c1ccccc1S(=O)(=O)Nc1c(NC(c2ccccc2)(c2ccccc2)[C@@H]2OC(C)(C)O[C@H]2C(c2ccccc2)c2ccccc2)c(=O)c(=O)c1=O,5,61.09422536,-0.3031,-0.04354,-8.24777534,-1.184784356,6.621093753 00834337_DHBD, COC(=O)c1ccccc1S(=O)(=O)Nc1c(N[C@@H]2CCCC[C@H]2N(C)Cc2ccccc2B(O)O)c(=O)c(=O)c1=O,5,82.08602637,-0.30668,-0.04284,-8.345192152,-1.165736376,6.712894544 00835745_DHBD, COCCNC(=O)NCCSCc1c[nH]cn1,0,24.19038367,-0.29163,0.07959,-7.935660582,2.165755326,22.7688529 00836020_DHBD, COCCNC(=O)Nc1ccc(Cl)cn1,0,25.00635595,-0.30344,0.02623,-8.257027216,0.713755022,15.77100974 00836071_DHBD, COCCNC(=O)Nc1cccc(N)n1,0,47.43176904,-0.27967,0.04927,-7.610212238,1.340705678,18.79256721 00836152_DHBD, COCCNC(=O)Nc1nnc(-c2ccccc2F)s1,0,22.91441176,-0.29637,0.0026,-8.064642618,0.07074964,12.67207732 00836668_DHBD, COCCNC(=S)Nc1cccc2c(OCC(C)C)cc(C(=O)NCc3ccccc3)nc12,1,22.13810431,-0.28084,-0.00949,-7.642049576,-0.258236186,11.08654652 00836913_DHBD, COCCNS(=O)(=O)NCCCSC,6,92.53021445,-0.311,0.09437,-8.4627454,2.567939818,24.70716104 00836962_DHBD, COCCNS(=O)(=O)NCc1c(F)c(F)c(F)c(F)c1F,6,39.43199327,-0.35443,0.00868,-9.644536502,0.236194952,13.46943277 00837159_DHBD, COCCNS(=O)(=O)Nc1cc(Cl)cc(Cl)c1Cl,6,40.22824678,-0.3328,0.00622,-9.05595392,0.169254908,13.14681856 00837670_DHBD, COCCNc1c(NC(=O)c2cccc(Cl)c2)c(=S)c1=S,3,23.47341531,-0.28546,-0.03752,-7.767766244,-1.020971728,7.410580556 00838657_DHBD, COCCNc1c(N[C@H](CN=P(c2ccc(OC)cc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)C(C)(C)C)c(=O)c1=O,2,2.647006115,-0.26643,0.01685,-7.249933302,0.45851209,14.54087914 00838698_DHBD, COCCNc1c(N[C@H](c2ccccc2)[C@H](N)c2ccccc2)c(=S)c1=S,3,19.81750942,-0.27119,-0.00832,-7.379459566,-0.226398848,11.23998498 00838803_DHBD, COCCNc1c(Nc2c(C)n(C)n(-c3ccccc3)c2=O)c1=O,4,26.32138466,-0.2741,0.01839,-7.45864474,0.500417646,14.74284088 00838901_DHBD, COCCNc1c(Nc2cc(C(C)(C)C)nn2C)c(=O)c1=O,2,29.37106761,-0.2868,0.02379,-7.80422952,0.647359206,15.45101841 00839257_DHBD, COCCNc1c(Nc2ccc([N+](=O)[O-])cc2Cl)c(=O)c1=O,2,31.18195176,-0.29968,-0.04142,-8.154712352,-1.127096188,6.899119006 00839327_DHBD, COCCNc1c(Nc2cccc(B(O)O)c2)c1=O,4,15.17270187,-0.26817,0.03386,-7.297281138,0.921378004,16.77163837 00839571_DHBD, COCCNc1c(Nc2nc(C)cc(C)n2)c1=O,4,12.75468846,-0.27859,0.01914,-7.580823926,0.520826196,14.84119887 00840019_DHBD, COC[C@@H]1O[C@@H](C(=O)OC)C[C@H]1NC(=O)N[C@H](C(=O)N(C)C)C(C)(C)C,0,9.137918307,-0.31881,0.06628,-8.675266434,1.803571592,21.02332643 00840064_DHBD, COC[C@@H]1O[C@@H](C(=O)OC)C[C@H]1NC(=O)N[C@H]1CN(Cc2ccccc2)C[C@@H]1c1ccccc1,0,17.0647946,-0.29753,0.04636,-8.096207842,1.261520504,18.41093821 00840147_DHBD, COC[C@@H]1O[C@@H](C(=O)OC)C[C@H]1NC(=O)Nc1ccc(Br)cc1,0,25.22620396,-0.29073,0.04228,-7.911170322,1.150497992,17.87587074 00840315_DHBD, COC[C@@H]1O[C@@H](C(=O)OC)C[C@H]1NC(=S)N/C(N)=N/S(=O)(=O)c1ccc(C)cc1,1,2.194108378,-0.3167,0.01447,-8.61785038,0.393748958,14.22875645 00840404_DHBD, COC[C@@H]1O[C@@H](C(=O)OC)C[C@H]1NC(=S)NC(=O)c1cccnc1Cl,1,38.12138228,-0.29166,-0.00496,-7.936476924,-0.134968544,11.68062878 00840894_DHBD, COC[C@@H]1O[C@@H](C(=O)OC)C[C@H]1NC(=S)Nc1nnc(-c2ccccc2F)s1,1,12.42242387,-0.29296,0.00013,-7.971851744,0.003537482,12.34815168 00841117_DHBD, COC[C@@H]1O[C@@H](C(=O)OC)C[C@H]1NS(=O)(=O)NCc1ccc(Br)cc1,6,72.40047708,-0.31907,0.03624,-8.682341398,0.986141136,17.08376106 00841452_DHBD, COC[C@@H]1O[C@@H](C(=O)OC)C[C@H]1NS(=O)(=O)Nc1nc(-c2ccccc2)nc2ccccc12,6,58.29454772,-0.29227,-0.00458,-7.953075878,-0.124628212,11.7304635 00841725_DHBD, COC[C@@H]1O[C@@H](C(=O)OC)C[C@H]1Nc1c(NC(=O)c2c(C)nn(-c3ccccc3)c2Cl)c(=O)c1=O,2,1.351524136,-0.29359,-0.00035,-7.988994926,-0.00952399,12.28520256 00842042_DHBD, COC[C@@H]1O[C@@H](C(=O)OC)C[C@H]1Nc1c(NCC(=O)OC)c(=S)c1=S,3,0.957456548,-0.26577,-0.00254,-7.231973778,-0.069116956,11.99799723 00842180_DHBD, COC[C@@H]1O[C@@H](C(=O)OC)C[C@H]1Nc1c(NCCO)c(=O)c(=O)c1=O,5,48.55795346,-0.28625,-0.02456,-7.78926325,-0.668311984,9.110206631 00842389_DHBD, COC[C@@H]1O[C@@H](C(=O)OC)C[C@H]1Nc1c(NCc2ccccc2[N+](=O)[O-])c(=O)c1=O,2,19.14453653,-0.2928,-0.04549,-7.96749792,-1.237846586,6.365362977 00842515_DHBD, COC[C@@H]1O[C@@H](C(=O)OC)C[C@H]1Nc1c(N[C@@H](CCC(=O)OC)C(=O)OC)c1=O,4,11.44454334,-0.27952,0.05915,-7.606130528,1.60955431,20.0882698 00843204_DHBD, COC[C@@H]1O[C@@H](C(=O)OC)C[C@H]1Nc1c(Nc2ccc(Br)cc2)c(=O)c(=O)c1=O,5,42.51991847,-0.29609,-0.03945,-8.057023426,-1.07348973,7.157472661 00843290_DHBD, COC[C@@H]1O[C@@H](C(=O)OC)C[C@H]1Nc1c(Nc2ccc(Cl)c([N+](=O)[O-])c2)c(=S)c1=S,3,28.08438498,-0.28801,-0.03946,-7.837155314,-1.073761844,7.156161221 00843744_DHBD, COC[C@@H]1O[C@@H](C(=O)OC)C[C@H]1Nc1c(Nc2nc(ON=C(C)C)nc(N(C)C)n2)c(=O)c(=O)c1=O,5,23.65793501,-0.29481,-0.03814,-8.022192834,-1.037842796,7.329271284 00843781_DHBD, COC[C@@H]1O[C@@H](C(=O)OC)C[C@H]1Nc1c(Nc2ncc[nH]2)c(=O)c1=O,2,4.958703197,-0.27542,0.01155,-7.494563788,0.31429167,13.84581601 00843833_DHBD, COC[C@@H]1O[C@@H](C(=O)OC)C[C@H]1Nc1c(Nc2nnc(/C=C/c3ccccc3)s2)c(=O)c1=O,2,19.59326376,-0.28485,-0.0264,-7.75116729,-0.71838096,8.868901694 00844022_DHBD, CO[C@H](c1ccccc1)[C@H](C)NC(=O)NCCSCc1c[nH]cn1,0,19.78531458,-0.30174,0.0333,-8.210767836,0.90613962,16.69819773 00844097_DHBD, CO[C@H](c1ccccc1)[C@H](C)NC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O,0,46.11744741,-0.31126,0.0544,-8.469820364,1.48030016,19.46533586 00844303_DHBD, CO[C@H](c1ccccc1)[C@H](C)NC(=O)Nc1ccc2ccccc2c1-c1c(N(C)C)ccc2ccccc12,0,1.050655805,-0.26243,0.01197,-7.141087702,0.325720458,13.90089649 00844504_DHBD, CO[C@H](c1ccccc1)[C@H](C)NC(=S)NC(CO)CO,1,2.230573873,-0.28274,0.04563,-7.693751236,1.241656182,18.3152031 00844902_DHBD, CO[C@H](c1ccccc1)[C@H](C)NC(=S)Nc1nc(-c2ccc(C)cc2)n[nH]1,1,2.296811136,-0.28643,0.02661,-7.794161302,0.724095354,15.82084446 00845247_DHBD, CO[C@H](c1ccccc1)[C@H](C)NS(=O)(=O)N[C@H](c1ccccc1)[C@H](N)c1ccccc1,6,71.51290315,-0.31269,0.03923,-8.508732666,1.067503222,17.47588158 00845379_DHBD, CO[C@H](c1ccccc1)[C@H](C)NS(=O)(=O)Nc1ccc2c(c1)CC[C@]21OC(=O)N(CC(=O)N2Cc3ccccc3CC[C@H]2C)C1=O,6,68.08008205,-0.31843,0.01496,-8.664926102,0.407082544,14.29301701 00845400_DHBD, CO[C@H](c1ccccc1)[C@H](C)NS(=O)(=O)Nc1cccc(SC)c1,6,7.092032037,-0.29462,0.03734,-8.017022668,1.016073676,17.22801944 00845407_DHBD, CO[C@H](c1ccccc1)[C@H](C)NS(=O)(=O)Nc1cccc2cc(C(=O)Nc3ccccc3)[nH]c12,6,36.22069751,-0.28707,-0.00542,-7.811576598,-0.147485788,11.62030255 00845673_DHBD, CO[C@H](c1ccccc1)[C@H](C)Nc1c(NC(=O)[C@]23C[C@H]4C[C@H](C[C@H](C4)C2)C3)c(=O)c1=O,2,31.43306037,-0.29939,0.00833,-8.146821046,0.226670962,13.42353237 00845772_DHBD, CO[C@H](c1ccccc1)[C@H](C)Nc1c(NC(=O)c2cccc(Oc3ccc(C(F)(F)F)cc3Cl)c2)c(=O)c(=O)c1=O,5,70.9287071,-0.30794,-0.04637,-8.379478516,-1.261792618,6.249956269 00845906_DHBD, CO[C@H](c1ccccc1)[C@H](C)Nc1c(NC(c2ccc3ccccc3c2)c2ccc3ccccc3c2)c(=S)c1=S,3,12.4466186,-0.26284,-0.00574,-7.152244376,-0.156193436,11.57833647 00845926_DHBD, CO[C@H](c1ccccc1)[C@H](C)Nc1c(NC2([C@H](COCc3ccccc3)NC(=O)OC(C)(C)C)COC2)c(=S)c1=S,3,12.87321495,-0.27696,-0.01411,-7.536469344,-0.383952854,10.4806613 00846017_DHBD, CO[C@H](c1ccccc1)[C@H](C)Nc1c(NCCC2=CCCCC2)c(=O)c1=O,2,18.66236034,-0.27668,0.03815,-7.528850152,1.03811491,17.33424607 00846102_DHBD, CO[C@H](c1ccccc1)[C@H](C)Nc1c(NCCO)c(=S)c1=S,3,9.907002832,-0.2664,-0.00128,-7.24911696,-0.034830592,12.16323865 00846270_DHBD, CO[C@H](c1ccccc1)[C@H](C)Nc1c(NCc2ccc(Cl)cc2)c(=S)c1=S,3,10.68866968,-0.26989,-0.00694,-7.344084746,-0.188847116,11.42096369 00846289_DHBD, CO[C@H](c1ccccc1)[C@H](C)Nc1c(NCc2ccccc2)c(=O)c1=O,2,12.9945413,-0.28309,0.02833,-7.703275226,0.770898962,16.04641212 00846302_DHBD, CO[C@H](c1ccccc1)[C@H](C)Nc1c(NCc2cccs2)c(=S)c1=S,3,13.83756178,-0.272,-0.00866,-7.4015008,-0.235650724,11.19539603 00846442_DHBD, CO[C@H](c1ccccc1)[C@H](C)Nc1c(N[C@@H](NC(C)=O)C(C)C)c(=S)c1=S,3,8.488022713,-0.27414,-0.01235,-7.459733196,-0.33606079,10.71147472 00846674_DHBD, CO[C@H](c1ccccc1)[C@H](C)Nc1c(N[C@H](CP(c2ccccc2)c2ccccc2)C(C)C)c(=S)c1=S,3,1.944749774,-0.26841,-0.00419,-7.303811874,-0.114015766,11.78160965 00846714_DHBD, CO[C@H](c1ccccc1)[C@H](C)Nc1c(N[C@H]2CC[C@@H](Oc3ccc(C(=O)O)cc3)CC2)c(=S)c1=S,3,9.292026519,-0.27198,-0.00675,-7.400956572,-0.18367695,11.44588104 00846794_DHBD, CO[C@H](c1ccccc1)[C@H](C)Nc1c(Nc2c(C)n(C)n(-c3ccccc3)c2=O)c(=S)c1=S,3,26.37919052,-0.25971,-0.00239,-7.067072694,-0.065035246,12.01766883 00847054_DHBD, CO[C@H](c1ccccc1)[C@H](C)Nc1c(Nc2ccc(C#N)cc2)c(=S)c1=S,3,34.9740022,-0.28037,-0.03493,-7.629260218,-0.950494202,7.750243483 00847057_DHBD, CO[C@H](c1ccccc1)[C@H](C)Nc1c(Nc2ccc(C(=C(C#N)C#N)C(=C(C#N)C#N)c3ccccc3)cc2)c(=O)c1=O,2,26.6140985,-0.29799,-0.07968,-8.108725086,-2.168204352,1.881550053 00847950_DHBD, COc1cc(/C=N/[C@@H]2CCCC[C@H]2NC(=O)N[C@H](Cc2ccccc2)NC(C)=O)c(O)c(C(C)(C)C)c1,0,11.16107273,-0.2984,0.01241,-8.11988176,0.337693474,13.95859984 00848089_DHBD, COc1cc(/C=N/[C@@H]2CCCC[C@H]2NC(=O)Nc2ccc3cc4ccccc4cc3c2)c(O)c(C(C)(C)C)c1,0,31.01440285,-0.25989,-0.00971,-7.071970746,-0.264222694,11.05769484 00848306_DHBD, COc1cc(/C=N/[C@@H]2CCCC[C@H]2NC(=S)NC(c2ccccc2)(c2ccccc2)[C@@H]2OC(C)(C)O[C@H]2C(c2ccccc2)c2ccccc2)c(O)c(C(C)(C)C)c1,1,31.10146171,-0.27058,0.00892,-7.362860612,0.242725688,13.50090732 00848453_DHBD, COc1cc(/C=N/[C@@H]2CCCC[C@H]2NC(=S)N[C@@H]2CCCC[C@H]2N(C)CCO)c(O)c(C(C)(C)C)c1,1,35.88563134,-0.27299,0.00824,-7.428440086,0.224221936,13.41172941 00848783_DHBD, COc1cc(/C=N/[C@@H]2CCCC[C@H]2NS(=O)(=O)NC(=O)OC(C)(C)C)c(O)c(C(C)(C)C)c1,6,51.43873501,-0.28004,0.03545,-7.620280456,0.96464413,16.98015731 00848877_DHBD, COc1cc(/C=N/[C@@H]2CCCC[C@H]2NS(=O)(=O)NCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(O)c(C(C)(C)C)c1,6,24.95791827,-0.27759,0.0024,-7.553612526,0.06530736,12.64584853 00849240_DHBD, COc1cc(/C=N/[C@@H]2CCCC[C@H]2NS(=O)(=O)Nc2ccccc2B2OC(C)(C)C(C)(C)O2)c(O)c(C(C)(C)C)c1,6,16.87486906,-0.28666,0.02315,-7.800419924,0.62994391,15.36708626 00851050_DHBD, COc1cc(/C=N/[C@@H]2CCCC[C@H]2Nc2c(Nc3ccc(S(N)(=O)=O)cc3Br)c(=O)c(=O)c2=O)c(O)c(C(C)(C)C)c1,5,43.33132086,-0.27972,-0.05832,-7.611572808,-1.586968848,4.682785621 00851051_DHBD, COc1cc(/C=N/[C@@H]2CCCC[C@H]2Nc2c(Nc3ccc(S(N)(=O)=O)cc3Br)c(=O)c2=O)c(O)c(C(C)(C)C)c1,2,43.84548503,-0.27394,-0.0115,-7.454290916,-0.3129311,10.8229471 00851111_DHBD, COc1cc(/C=N/[C@@H]2CCCC[C@H]2Nc2c(Nc3ccc4cccnc4n3)c(=O)c2=O)c(O)c(C(C)(C)C)c1,2,8.009369391,-0.28011,-0.02036,-7.622185254,-0.554024104,9.661011377 00851152_DHBD, COc1cc(/C=N/[C@@H]2CCCC[C@H]2Nc2c(Nc3cccc(CO)c3)c(=S)c2=S)c(O)c(C(C)(C)C)c1,3,29.65499578,-0.27204,-0.01642,-7.402589256,-0.446811188,10.17771869 00851194_DHBD, COc1cc(/C=N/[C@@H]2CCCC[C@H]2Nc2c(Nc3cccc4cc(C(=O)Nc5ccccc5)[nH]c34)c(=O)c(=O)c2=O)c(O)c(C(C)(C)C)c1,5,36.12177036,-0.28007,-0.0423,-7.621096798,-1.15104222,6.783712297 00851372_DHBD, COc1cc(/C=N/[C@@H]2CCCC[C@H]2Nc2c(Nc3nc(C)cc(=O)[nH]3)c(=S)c2=S)c(O)c(C(C)(C)C)c1,3,9.329947293,-0.28391,-0.03827,-7.725588574,-1.041380278,7.312222566 00851373_DHBD, COc1cc(/C=N/[C@@H]2CCCC[C@H]2Nc2c(Nc3nc(C)cc(=O)[nH]3)c2=O)c(O)c(C(C)(C)C)c1,4,4.328887033,-0.28603,0.01744,-7.783276742,0.474566816,14.6182541 00851588_DHBD, COc1cc(C(=O)NC(=O)NC(=O)c2ccc(F)cc2)cc(OC)c1OC,0,43.46221895,-0.3062,-0.00785,-8.33213068,-0.21360949,11.30162266 00851852_DHBD, COc1cc(C(=O)NC(=O)Nc2c(Cl)c(Cl)cc(Cl)c2Cl)cc(OC)c1OC,0,48.04323905,-0.31082,0.00143,-8.457847348,0.038912302,12.51863886 00852034_DHBD, COc1cc(C(=O)NC(=O)Nc2nc(C)nc(N)n2)cc(OC)c1OC,0,43.13857485,-0.30727,0.00578,-8.361246878,0.157281892,13.0891152 00852417_DHBD, COc1cc(C(=O)NC(=S)Nc2cc(C(C)(C)C)nn2-c2ccccn2)cc(OC)c1OC,1,47.60279671,-0.29434,-0.00935,-8.009403476,-0.25442659,11.10490668 00852425_DHBD, COc1cc(C(=O)NC(=S)Nc2cc(C)ccc2C)cc(OC)c1OC,1,51.02894299,-0.28921,-0.00173,-7.869808994,-0.047075722,12.10422386 00852539_DHBD, COc1cc(C(=O)NC(=S)Nc2ccccc2/N=C/c2c3ccccc3cc3ccccc23)cc(OC)c1OC,1,36.09014052,-0.27256,-0.03081,-7.416739184,-0.838383234,8.29055671 00852742_DHBD, COc1cc(C(=O)NS(=O)(=O)NCCCC(=O)c2cccc(C)c2)cc(OC)c1OC,6,96.00395087,-0.30921,-0.00917,-8.414036994,-0.249528538,11.12851259 00853033_DHBD, COc1cc(C(=O)NS(=O)(=O)Nc2ccc(Oc3ccc(C(F)(F)F)cc3Cl)cc2F)cc(OC)c1OC,6,4.403921788,-0.31559,-0.00528,-8.587645726,-0.143676192,11.63866271 00853099_DHBD, COc1cc(C(=O)NS(=O)(=O)Nc2ccccc2Nc2cccc3cccnc23)cc(OC)c1OC,6,82.68350801,-0.27335,-0.00144,-7.43823619,-0.039184416,12.14225562 00853681_DHBD, COc1cc(C(=O)Nc2c(NCCC(N)=O)c(=O)c2=O)cc(OC)c1OC,2,36.16778346,-0.29574,-0.01014,-8.047499436,-0.275923596,11.00130293 00853752_DHBD, COc1cc(C(=O)Nc2c(NCCN)c(=O)c(=O)c2=O)cc(OC)c1OC,5,70.5621434,-0.3029,-0.04647,-8.24233306,-1.264513758,6.23684187 00853831_DHBD, COc1cc(C(=O)Nc2c(NCCc3ccccn3)c2=O)cc(OC)c1OC,4,17.37504529,-0.2915,0.00753,-7.9321231,0.204901842,13.31861718 00853837_DHBD, COc1cc(C(=O)Nc2c(NCN(C)[N+](=O)[O-])c(=O)c2=O)cc(OC)c1OC,2,6.825762731,-0.31058,-0.01755,-8.451316612,-0.47756007,10.02952598 00854146_DHBD, COc1cc(C(=O)Nc2c(N[C@@H]3CCCC[C@H]3/N=C/c3cc(C(C)(C)C)cc(C(C)(C)C)c3O)c(=S)c2=S)cc(OC)c1OC,3,17.55531902,-0.27867,-0.03439,-7.583000838,-0.935800046,7.821061236 00854175_DHBD, COc1cc(C(=O)Nc2c(N[C@@H]3CCCC[C@H]3N3C(=O)c4cccc5cccc(c45)C3=O)c2=O)cc(OC)c1OC,4,9.22756742,-0.28479,-0.03721,-7.749534606,-1.012536194,7.451235192 00854203_DHBD, COc1cc(C(=O)Nc2c(N[C@@H]3CC[C@@H]3C(=O)OC(C)(C)C)c2=O)cc(OC)c1OC,4,18.59449876,-0.29315,0.0015,-7.97702191,0.0408171,12.52781894 00854214_DHBD, COc1cc(C(=O)Nc2c(N[C@@H]3C[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)c(=S)c2=S)cc(OC)c1OC,3,2.281556246,-0.28848,-0.03932,-7.849944672,-1.069952248,7.174521379 00854706_DHBD, COc1cc(C(=O)Nc2c(Nc3ccc(Br)c(C(F)(F)F)c3)c(=S)c2=S)cc(OC)c1OC,3,53.45513836,-0.29237,-0.03891,-7.955797018,-1.058795574,7.228290414 00855151_DHBD, COc1cc(C(=O)Nc2c(Nc3nc(-c4ccc(C)cc4)n[nH]3)c2=O)cc(OC)c1OC,4,5.289050863,-0.28493,-0.01774,-7.753344202,-0.482730236,10.00460862 00855694_DHBD, COc1cc(Cl)nc(NC(=O)Nc2cc(Nc3ccc4ncn(C)c(=O)c4c3F)c(C)cc2F)n1,0,33.01423473,-0.27345,0.01131,-7.44095733,0.307760934,13.81434145 00856395_DHBD, COc1cc(Cl)nc(NC(=S)Nc2nc3nc(N)ncc3cc2-c2c(Cl)cccc2Cl)n1,1,64.51516324,-0.29752,-0.02038,-8.095935728,-0.554568332,9.658388498 00856483_DHBD, COc1cc(Cl)nc(NS(=O)(=O)NC(=O)c2ccc(Cl)nc2)n1,6,66.30612793,-0.34302,-0.01508,-9.334054428,-0.410347912,10.35345163 00856529_DHBD, COc1cc(Cl)nc(NS(=O)(=O)NC2([C@H](COCc3ccccc3)NC(=O)OC(C)(C)C)COC2)n1,6,13.0646677,-0.33051,0.01878,-8.993639814,0.511030092,14.79398704 00856739_DHBD, COc1cc(Cl)nc(NS(=O)(=O)N[N+](=O)[O-])n1,6,61.925077,-0.34719,-0.02255,-9.447525966,-0.61361707,9.373806045 00857732_DHBD, COc1cc(Cl)nc(Nc2c(NCc3c(F)c(F)c(F)c(F)c3F)c2=O)n1,4,2.021164586,-0.29527,0.01293,-8.034710078,0.351843402,14.02679471 00857822_DHBD, COc1cc(Cl)nc(Nc2c(NS(=O)(=O)c3cc([N+](=O)[O-])ccc3NC3CCCCC3)c(=O)c2=O)n1,2,38.70902088,-0.31848,-0.04133,-8.666286672,-1.124647162,6.910921964 00857863_DHBD, COc1cc(Cl)nc(Nc2c(N[C@@H](C(=O)N(C)Cc3ccccc3)C(C)(C)C)c(=S)c2=S)n1,3,30.97836285,-0.28137,-0.0286,-7.656471618,-0.77824604,8.580384922 00857990_DHBD, COc1cc(Cl)nc(Nc2c(N[C@@H]3CCCC[C@H]3N(C)Cc3ccccc3B(O)O)c(=O)c2=O)n1,2,41.99025803,-0.28685,-0.00287,-7.80559009,-0.078096718,11.95471971 00858390_DHBD, COc1cc(Cl)nc(Nc2c(Nc3cc(C(C)(C)C)nn3C)c(=O)c2=O)n1,2,63.98086067,-0.29435,-0.00508,-8.00967559,-0.138233912,11.6648915 00858660_DHBD, COc1cc(Cl)nc(Nc2c(Nc3ccc(N=O)cn3)c2=O)n1,4,0.025983698,-0.30157,-0.0438,-8.206141898,-1.19185932,6.586996316 00858712_DHBD, COc1cc(Cl)nc(Nc2c(Nc3ccc([N+](=O)[O-])c[n+]3[O-])c2=O)n1,4,67.37419467,-0.30327,-0.0461,-8.252401278,-1.25444554,6.285365145 00859135_DHBD, COc1cc(Cl)nc(Nc2c(Nc3nnc(-c4ccccc4F)s3)c(=S)c2=S)n1,3,39.64757,-0.28892,-0.04063,-7.861917688,-1.105599182,7.002722756 00859275_DHBD, COc1cc(NC(=O)NC(N)=NC(=O)OC(C)(C)C)cc(OC)c1OC,0,0.004427233,-0.28753,0.02664,-7.824093842,0.724911696,15.82477878 00859299_DHBD, COc1cc(NC(=O)NCC(F)(F)F)cc(OC)c1OC,0,19.69046932,-0.27939,0.05619,-7.602593046,1.529008566,19.7000836 00859909_DHBD, COc1cc(NC(=S)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(OC)c1OC,1,35.33428513,-0.28541,0.00198,-7.766405674,0.053878572,12.59076805 00860247_DHBD, COc1cc(NC(=S)Nc2nnc(-c3ccc(C(F)(F)F)cc3)s2)cc(OC)c1OC,1,36.40995687,-0.29068,-0.03283,-7.909809752,-0.893350262,8.025645856 00860358_DHBD, COc1cc(NS(=O)(=O)NC(C)C)cc(OC)c1OC,6,14.01911487,-0.29084,0.04828,-7.914163576,1.313766392,18.66273466 00860479_DHBD, COc1cc(NS(=O)(=O)NS(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)cc(OC)c1OC,6,115.8103695,-0.29462,0.02015,-8.017022668,0.54830971,14.9736543 00860739_DHBD, COc1cc(NS(=O)(=O)Nc2ccccc2/N=C/c2ccccc2)cc(OC)c1OC,6,7.62448664,-0.27928,-0.0191,-7.599599792,-0.51973774,9.826252801 00861354_DHBD, COc1cc(N[C@@H](C)CCCNC(=O)N[C@H](C(=O)N2CCC[C@@H]2C(c2ccccc2)c2ccccc2)C(C)(C)C)c2ncccc2c1,0,4.830132152,-0.25844,0.01707,-7.032514216,0.464498598,14.56973082 00861405_DHBD, COc1cc(N[C@@H](C)CCCNC(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)O)c2nccc(C)c2c1Oc1ccc(Cl)c(Cl)c1,0,4.283964034,-0.26097,0.00664,-7.101359058,0.180683696,13.20189903 00861740_DHBD, COc1cc(N[C@@H](C)CCCNC(=O)Nc2cccc3cc[nH]c23)c2ncccc2c1,0,25.4984952,-0.26131,0.0159,-7.110610934,0.43266126,14.41629236 00862172_DHBD, COc1cc(N[C@@H](C)CCCNC(=S)NCCCCCc2cnc[nH]2)c2ncccc2c1,1,26.1612182,-0.2813,-0.01323,-7.65456682,-0.360006822,10.59606801 00862407_DHBD, COc1cc(N[C@@H](C)CCCNC(=S)N[C@@H]2CCCC[C@H]2N)c2nccc(C)c2c1Oc1ccc(Cl)c(Cl)c1,1,5.851246379,-0.2656,0.00245,-7.22734784,0.06666793,12.65240573 00862421_DHBD, COc1cc(N[C@@H](C)CCCNC(=S)N[C@@H]2CCCC[C@H]2n2cncc2-c2ccccc2)c2nccc(C)c2c1Oc1ccc(Cl)c(Cl)c1,1,7.350131049,-0.26359,0.00419,-7.172652926,0.114015766,12.88059626 00862477_DHBD, COc1cc(N[C@@H](C)CCCNC(=S)N[C@H](C2(c3ccccc3)CC2)P(=O)(OC(C)C)OC(C)C)c2nccc(C)c2c1Oc1ccc(Cl)c(Cl)c1,1,8.193704523,-0.2575,0.00629,-7.0069355,0.171159706,13.15599864 00862965_DHBD, COc1cc(N[C@@H](C)CCCNC(=S)Nc2nccs2)c2ncccc2c1,1,21.59133816,-0.26563,0.01277,-7.228164182,0.347489578,14.00581168 00863313_DHBD, COc1cc(N[C@@H](C)CCCNS(=O)(=O)NCCSCc2ccc(CN(C)C)o2)c2ncccc2c1,6,88.13692079,-0.26552,0.00408,-7.225170928,0.111022512,12.86617043 00863408_DHBD, COc1cc(N[C@@H](C)CCCNS(=O)(=O)NP(=O)(N(C)C=O)N(CCCl)CCCl)c2ncccc2c1,6,69.33732907,-0.25518,0.01511,-6.943805052,0.411164254,14.31268861 00863519_DHBD, COc1cc(N[C@@H](C)CCCNS(=O)(=O)N[C@@H]2CCc3ccccc32)c2nccc(C)c2c1Oc1ccc(Cl)c(Cl)c1,6,39.20361714,-0.25152,0.01517,-6.844211328,0.412796938,14.32055724 00864014_DHBD, COc1cc(N[C@@H](C)CCCNS(=O)(=O)Nc2nc(C)cc(=O)[nH]2)c2ncccc2c1,6,54.00484999,-0.27437,-0.00222,-7.465991818,-0.060409308,12.03996331 00864041_DHBD, COc1cc(N[C@@H](C)CCCNS(=O)(=O)Nc2ncc(C)s2)c2nccc(C)c2c1Oc1ccc(Cl)c(Cl)c1,6,8.065596663,-0.26561,-0.00102,-7.227619954,-0.027755628,12.19733609 00864062_DHBD, COc1cc(N[C@@H](C)CCCNS(=O)(=O)Nc2nnc(-c3ccc(Cl)cc3Cl)s2)c2nccc(C)c2c1Oc1ccc(Cl)c(Cl)c1,6,27.25295401,-0.27196,-0.01513,-7.400412344,-0.411708482,10.34689443 00864109_DHBD, COc1cc(N[C@@H](C)CCCNc2c(NC#N)c(=O)c(=O)c2=O)c2ncccc2c1,5,37.24281192,-0.26914,-0.05609,-7.323676196,-1.526287426,4.975236713 00864255_DHBD, COc1cc(N[C@@H](C)CCCNc2c(NC(=O)CCc3ccccc3)c(=O)c2=O)c2ncccc2c1,2,24.28803508,-0.26607,0.00562,-7.240137198,0.152928068,13.06813217 00864549_DHBD, COc1cc(N[C@@H](C)CCCNc2c(NC(=O)c3ccc(Br)cc3)c(=S)c2=S)c2ncccc2c1,3,30.41111549,-0.27653,-0.03382,-7.524768442,-0.920289548,7.895813309 00864739_DHBD, COc1cc(N[C@@H](C)CCCNc2c(NC(=O)c3cccnc3Cl)c(=O)c2=O)c2ncccc2c1,2,40.17856071,-0.27018,-0.00814,-7.351976052,-0.221500796,11.2635909 00864873_DHBD, COc1cc(N[C@@H](C)CCCNc2c(NC(C)C)c(=O)c(=O)c2=O)c2ncccc2c1,5,37.85074733,-0.26524,-0.02001,-7.217551736,-0.544500114,9.706911773 00865113_DHBD, COc1cc(N[C@@H](C)CCCNc2c(NCCC(=O)NCc3ccccc3)c(=O)c(=O)c2=O)c2ncccc2c1,5,28.79904738,-0.27511,-0.03443,-7.486128254,-0.936888502,7.815815477 00865177_DHBD, COc1cc(N[C@@H](C)CCCNc2c(NCCCC(N)=O)c(=O)c(=O)c2=O)c2ncccc2c1,5,20.17568084,-0.27128,-0.0162,-7.381908592,-0.44082468,10.20657036 00865475_DHBD, COc1cc(N[C@@H](C)CCCNc2c(NCN3CCCCC3)c(=O)c2=O)c2ncccc2c1,2,1.395525484,-0.27025,0.00029,-7.35388085,0.007891306,12.36913471 00865485_DHBD, COc1cc(N[C@@H](C)CCCNc2c(NCN3CCOCC3)c(=S)c2=S)c2ncccc2c1,3,1.007749882,-0.26081,-0.00197,-7.097005234,-0.053606458,12.0727493 00865706_DHBD, COc1cc(N[C@@H](C)CCCNc2c(NCc3ccc4oc(=O)ccc4c3)c(=O)c2=O)c2nccc(C)c2c1Oc1ccc(Cl)c(Cl)c1,2,29.00929935,-0.26266,-0.02389,-7.147346324,-0.650080346,9.198073102 00865716_DHBD, COc1cc(N[C@@H](C)CCCNc2c(NCc3ccccc3)c(=S)c2=S)c2nccc(C)c2c1Oc1ccc(Cl)c(Cl)c1,3,24.76050799,-0.26816,-0.00606,-7.297009024,-0.164901084,11.5363704 00865899_DHBD, COc1cc(N[C@@H](C)CCCNc2c(N[C@@H](C)C3CCCCC3)c(=O)c2=O)c2ncccc2c1,2,27.52409163,-0.25851,0.01191,-7.034419014,0.324087774,13.89302785 00866059_DHBD, COc1cc(N[C@@H](C)CCCNc2c(N[C@@H](c3ccccc3)[C@H](C)N(C)C)c(=O)c2=O)c2ncccc2c1,2,18.16438961,-0.27086,0.00937,-7.370479804,0.254970818,13.55992212 00866141_DHBD, COc1cc(N[C@@H](C)CCCNc2c(N[C@@H]3CCCC[C@H]3N3C(=O)c4cccc5cccc(c45)C3=O)c(=S)c2=S)c2ncccc2c1,3,1.969149658,-0.25081,-0.04446,-6.824891234,-1.209818844,6.500441284 00866247_DHBD, COc1cc(N[C@@H](C)CCCNc2c(N[C@@H]3[C@@H](CC4CCCCC4)[C@H]4CC[C@]3(C)C4(C)C)c2=O)c2ncccc2c1,4,1.743842938,-0.25891,0.01198,-7.045303574,0.325992572,13.90220793 00866600_DHBD, COc1cc(N[C@@H](C)CCCNc2c(N[C@H]3[C@@H](COC(=O)n4ccnc4)C[C@H]4C[C@@H]3C4(C)C)c(=O)c(=O)c2=O)c2nccc(C)c2c1Oc1ccc(Cl)c(Cl)c1,5,29.65126335,-0.26144,-0.03687,-7.114148416,-1.003284318,7.495824148 00866957_DHBD, COc1cc(N[C@@H](C)CCCNc2c(Nc3cc(C)c4c(c3C)/C(=C3/c5c(C)c(Nc6cc(N(C)C)ccn6)cc(C)c5C[C@H]3C)[C@H](C)C4)c(=S)c2=S)c2ncccc2c1,3,10.55982228,-0.26395,-0.00814,-7.18244903,-0.221500796,11.2635909 00867291_DHBD, COc1cc(N[C@@H](C)CCCNc2c(Nc3ccc(C(C)(C)C)cc3C#Cc3ccccn3)c2=O)c2ncccc2c1,4,25.86914068,-0.26477,-0.00382,-7.204762378,-0.103947548,11.83013293 00867328_DHBD, COc1cc(N[C@@H](C)CCCNc2c(Nc3ccc(C)cc3C(=O)O)c(=S)c2=S)c2nccc(C)c2c1Oc1ccc(Cl)c(Cl)c1,3,31.49349098,-0.26086,-0.03176,-7.098365804,-0.864234064,8.165969923 00867476_DHBD, COc1cc(N[C@@H](C)CCCNc2c(Nc3ccc(NS(C)(=O)=O)c(Oc4ccccc4)c3)c(=O)c(=O)c2=O)c2nccc(C)c2c1Oc1ccc(Cl)c(Cl)c1,5,34.15832101,-0.26535,-0.04107,-7.22054499,-1.117572198,6.945019401 00867863_DHBD, COc1cc(N[C@@H](C)CCCNc2c(Nc3ccccc3)c2=O)c2ncccc2c1,4,16.19952161,-0.2596,0.01538,-7.06407944,0.418511332,14.34809748 00867969_DHBD, COc1cc(N[C@@H](C)CCCNc2c(Nc3ccccc3C#Cc3cc([N+](=O)[O-])ccc3O)c(=O)c(=O)c2=O)c2ncccc2c1,5,17.8735642,-0.27737,-0.03903,-7.547626018,-1.062060942,7.212553135 00868408_DHBD, COc1cc(N[C@@H](C)CCCNc2c(Nc3nnc(C(F)(F)F)s3)c(=S)c2=S)c2nccc(C)c2c1Oc1ccc(Cl)c(Cl)c1,3,22.11080437,-0.26304,-0.04921,-7.157686656,-1.339072994,5.877507345 00868965_DHBD, COc1cc(Nc2c(NCC(F)(F)F)c(=O)c2=O)cc(OC)c1OC,2,12.21622627,-0.27658,0.00789,-7.526129012,0.214697946,13.36582902 00869349_DHBD, COc1cc(Nc2c(N[C@@H](C(=O)N(C)Cc3ccccc3)C(C)(C)C)c(=O)c2=O)cc(OC)c1OC,2,23.68259559,-0.28193,0.02311,-7.671710002,0.628855454,15.3618405 00869421_DHBD, COc1cc(Nc2c(N[C@@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C(C)(C)C)c(=O)c2=O)cc(OC)c1OC,2,4.842060409,-0.26455,0.01721,-7.19877587,0.468308194,14.58809098 00869449_DHBD, COc1cc(Nc2c(N[C@@H]3C(=O)N(C[C@]45C[C@H]6C[C@H](C[C@H](C6)C4)C5)c4ccccc4N(c4ccccc4)C3=O)c(=O)c2=O)cc(OC)c1OC,2,12.53194584,-0.27496,0.00443,-7.482046544,0.120546502,12.91207082 00869843_DHBD, COc1cc(Nc2c(Nc3cc(C#N)nn3-c3ccc(C)cc3)c2=O)cc(OC)c1OC,4,17.07975788,-0.2775,0.01532,-7.5511635,0.416878648,14.34022884 00869888_DHBD, COc1cc(Nc2c(Nc3cc(C)c(O)cc3C(C)C)c(=O)c(=O)c2=O)cc(OC)c1OC,5,50.2918775,-0.27214,-0.03682,-7.405310396,-1.001923748,7.502381347 00869977_DHBD, COc1cc(Nc2c(Nc3cc([N+](=O)[O-])ccc3Cl)c(=O)c2=O)cc(OC)c1OC,2,40.3548981,-0.28012,-0.04572,-7.622457368,-1.244105208,6.33519986 00869983_DHBD, COc1cc(Nc2c(Nc3cc4ccc(O)cc4oc3=O)c2=O)cc(OC)c1OC,4,23.87518737,-0.26293,-0.01457,-7.154693402,-0.396470098,10.42033506 00870011_DHBD, COc1cc(Nc2c(Nc3ccc(-c4nc(CS(C)(=O)=O)cc(N5CCOC[C@@H]5C)n4)cc3)c2=O)cc(OC)c1OC,4,0.500887163,-0.26345,0.00058,-7.16884333,0.015782612,12.40716647 00870078_DHBD, COc1cc(Nc2c(Nc3ccc(C)c(Cl)c3)c(=S)c2=S)cc(OC)c1OC,3,37.40608073,-0.26867,-0.02405,-7.310886838,-0.65443417,9.177090064 00870114_DHBD, COc1cc(Nc2c(Nc3ccc(Cl)cn3)c(=S)c2=S)cc(OC)c1OC,3,30.25881284,-0.27271,-0.0311,-7.420820894,-0.84627454,8.252524954 00870362_DHBD, COc1cc(Nc2c(Nc3ccccc3/N=C/C=C/c3ccc(N(C)C)cc3)c(=S)c2=S)cc(OC)c1OC,3,38.13858709,-0.25413,-0.02409,-6.915233082,-0.655522626,9.171844305 00870513_DHBD, COc1cc(Nc2c(Nc3nc(C)nc(N)n3)c(=O)c2=O)cc(OC)c1OC,2,38.88634669,-0.27564,-0.00006,-7.500550296,-0.001632684,12.32323432 00870870_DHBD, COc1cc(OC)nc(NC(=O)N[C@@H](Cc2ccccc2)[C@H]2CC(=O)N(C)N2C)n1,0,31.89969081,-0.30195,0.04132,-8.21648223,1.124375048,17.74997251 00871028_DHBD, COc1cc(OC)nc(NC(=O)Nc2ccc(C#N)cc2)n1,0,36.49730575,-0.31191,0.00227,-8.487507774,0.061769878,12.62879981 00871083_DHBD, COc1cc(OC)nc(NC(=O)Nc2ccc3sc(N(C)C(=O)OC(C)(C)C)nc3c2I)n1,0,33.75908209,-0.28532,0.02071,-7.763956648,0.563548094,15.04709493 00871269_DHBD, COc1cc(OC)nc(NC(=S)NC(=O)c2cn(-c3ccccc3)nc2-c2ccc(C)cc2)n1,1,58.03317913,-0.29203,-0.00645,-7.946545142,-0.17551353,11.48522424 00871541_DHBD, COc1cc(OC)nc(NC(=S)Nc2cc(C)c3c(c2C)/C(=C2/c4c(C)c(Nc5cc(N(C)C)ccn5)cc(C)c4C[C@H]2C)[C@H](C)C3)n1,1,52.26680297,-0.25333,0.01675,-6.893463962,0.45579095,14.52776474 00872292_DHBD, COc1cc(OC)nc(Nc2c(N/C(N)=N/S(=O)(=O)c3ccc(C)cc3)c(=S)c2=S)n1,3,32.11929137,-0.29947,-0.04378,-8.148997958,-1.191315092,6.589619196 00873470_DHBD, COc1cc(OC)nc(Nc2c(N[C@H](CN(C)C)C(C)C)c(=O)c(=O)c2=O)n1,5,49.83612562,-0.29256,-0.03934,-7.960967184,-1.070496476,7.171898499 00873757_DHBD, COc1cc(OC)nc(Nc2c(Nc3cc(Cl)c(OC(F)(F)C(F)F)c(Cl)c3)c2=O)n1,4,1.274989485,-0.29241,0.01354,-7.956885474,0.368442356,14.10679255 00873832_DHBD, COc1cc(OC)nc(Nc2c(Nc3ccc(-c4cn(Cc5ccccn5)nn4)cc3)c(=S)c2=S)n1,3,46.72134135,-0.27158,-0.0237,-7.390072012,-0.64491018,9.22299046 00874240_DHBD, COc1cc(OC)nc(Nc2c(Nc3ccccc3C#Cc3ccccc3/C([O-])=C/C(=O)c3ccccc3)c(=S)c2=S)n1,3,20.97760428,-0.27437,-0.02033,-7.465991818,-0.553207762,9.664945697 00874265_DHBD, COc1cc(OC)nc(Nc2c(Nc3ccccc3NC(=O)c3cccc(N)c3)c2=O)n1,4,47.74179666,-0.28165,0.00358,-7.66409081,0.097416812,12.80059843 00874450_DHBD, COc1cc(OC)nc(Nc2c(Nc3nnc(/C=C/c4ccccc4)s3)c(=O)c(=O)c2=O)n1,5,53.59653026,-0.28768,-0.05659,-7.828175552,-1.539893126,4.909664719 00874509_DHBD, COc1ccc(/C(=N\c2c(C(C)C)cccc2C(C)C)NC(=O)NC(=O)Cc2ccccc2)cc1,0,36.73561962,-0.29251,0.00967,-7.959606614,0.263134238,13.59926531 00874613_DHBD, COc1ccc(/C(=N\c2c(C(C)C)cccc2C(C)C)NC(=O)NCC(F)(F)F)cc1,0,23.03645749,-0.28467,0.01828,-7.746269238,0.497424392,14.72841504 00874805_DHBD, COc1ccc(/C(=N\c2c(C(C)C)cccc2C(C)C)NC(=O)N[C@H]2C[C@H](N3CCCCCC3)c3ccccc3N(C)C2=O)cc1,0,33.73977534,-0.2776,0.02683,-7.55388464,0.730081862,15.84969614 00875265_DHBD, COc1ccc(/C(=N\c2c(C(C)C)cccc2C(C)C)NC(=S)NS(=O)(=O)C(F)(F)F)cc1,1,53.32510269,-0.29442,-0.01286,-8.011580388,-0.349938604,10.64459128 00875267_DHBD, COc1ccc(/C(=N\c2c(C(C)C)cccc2C(C)C)NC(=S)NS(=O)(=O)c2cc(C(C)C)ccc2Cl)cc1,1,47.3023016,-0.29481,-0.00772,-8.022192834,-0.210072008,11.31867138 00875293_DHBD, COc1ccc(/C(=N\c2c(C(C)C)cccc2C(C)C)NC(=S)N[C@@H](Cc2ccccc2)[C@H]2CC(=O)N(C)N2C)cc1,1,48.43584575,-0.27818,0.0132,-7.569667252,0.35919048,14.06220359 00875504_DHBD, COc1ccc(/C(=N\c2c(C(C)C)cccc2C(C)C)NC(=S)Nc2ccc3c(c2)CC[C@]32OC(=O)N(CC(=O)N3Cc4ccccc4CC[C@H]3C)C2=O)cc1,1,36.87603747,-0.28544,0.00125,-7.767222016,0.03401425,12.49503294 00876656_DHBD, COc1ccc(/C(=N\c2c(C(C)C)cccc2C(C)C)Nc2c(NC3CCCCC3)c(=O)c(=O)c2=O)cc1,5,52.72534879,-0.28639,-0.04246,-7.793072846,-1.155396044,6.762729259 00876693_DHBD, COc1ccc(/C(=N\c2c(C(C)C)cccc2C(C)C)Nc2c(NCC(=O)O)c(=O)c2=O)cc1,2,15.37036986,-0.27894,-0.00226,-7.590347916,-0.061497764,12.03471755 00876744_DHBD, COc1ccc(/C(=N\c2c(C(C)C)cccc2C(C)C)Nc2c(NCCCC(=O)c3cccc(C)c3)c(=O)c(=O)c2=O)cc1,5,44.40013648,-0.28454,-0.04097,-7.742731756,-1.114851058,6.9581338 00877383_DHBD, COc1ccc(/C(=N\c2c(C(C)C)cccc2C(C)C)Nc2c(N[C@H](CC(C)C)NC(=O)OC(C)(C)C)c2=O)cc1,4,15.02396304,-0.27791,0.02392,-7.562320174,0.650896688,15.46806713 00877726_DHBD, COc1ccc(/C(=N\c2c(C(C)C)cccc2C(C)C)Nc2c(Nc3cc(F)cc(F)c3Cl)c(=S)c2=S)cc1,3,48.24414646,-0.28453,-0.02653,-7.742459642,-0.721918442,8.851852976 00878113_DHBD, COc1ccc(/C(=N\c2c(C(C)C)cccc2C(C)C)Nc2c(Nc3cccc4c3ncn4C)c(=O)c2=O)cc1,2,67.43376636,-0.27878,0.00019,-7.585994092,0.005170166,12.35602032 00878808_DHBD, COc1ccc(C(=O)NC(=O)Nc2cc(C(C)(C)C)nn2-c2ccccc2C)cc1,0,37.83397666,-0.30797,0.01162,-8.380294858,0.316196468,13.85499609 00879221_DHBD, COc1ccc(C(=O)NC(=S)NCc2ccc3ccc4cccc5ccc2c3c45)cc1,1,34.24099673,-0.26952,-0.01358,-7.334016528,-0.369530812,10.55016761 00879307_DHBD, COc1ccc(C(=O)NC(=S)N[C@H](C)P(=O)(Oc2ccccc2)Oc2ccccc2)cc1,1,37.00901684,-0.30052,-0.00176,-8.177569928,-0.047892064,12.10028954 00879817_DHBD, COc1ccc(C(=O)NCCNC(=O)N[C@@H](C)c2cccc(Cl)c2)cc1,0,35.07892715,-0.30667,0.03011,-8.344920038,0.819335254,16.27984841 00879929_DHBD, COc1ccc(C(=O)NCCNC(=O)Nc2c(F)cc(O)cc2F)cc1,0,18.9379805,-0.29037,0.02311,-7.901374218,0.628855454,15.3618405 00880381_DHBD, COc1ccc(C(=O)NCCNC(=S)N[C@@H](C)C(C)C)cc1,1,14.43386883,-0.28425,0.03219,-7.73484045,0.875934966,16.55262791 00880475_DHBD, COc1ccc(C(=O)NCCNC(=S)N[C@H]2c3ccccc3C[C@H]2O)cc1,1,14.63852627,-0.28928,0.01996,-7.871713792,0.543139544,14.94873694 00880973_DHBD, COc1ccc(C(=O)NCCNS(=O)(=O)N[C@@H]2CCCC[C@H]2/N=C/c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)cc1,6,50.51200096,-0.28763,0.0068,-7.826814982,0.18503752,13.22288207 00881191_DHBD, COc1ccc(C(=O)NCCNS(=O)(=O)Nc2cccc(F)c2F)cc1,6,35.0995543,-0.31192,0.01494,-8.487779888,0.406538316,14.29039413 00881266_DHBD, COc1ccc(C(=O)NCCNS(=O)(=O)Nc2ncccc2-c2ccccc2)cc1,6,11.34308058,-0.29769,0.01343,-8.100561666,0.365449102,14.09236671 00881740_DHBD, COc1ccc(C(=O)NCCNc2c(NC(c3ccccc3)(c3ccccc3)[C@@H]3OC(C)(C)O[C@H]3C(c3ccccc3)c3ccccc3)c(=S)c2=S)cc1,3,15.09157861,-0.26823,-0.00702,-7.298913822,-0.191024028,11.41047217 00881823_DHBD, COc1ccc(C(=O)NCCNc2c(NCCC(=O)NCc3ccccc3)c(=O)c2=O)cc1,2,10.49737082,-0.28787,0.01421,-7.833345718,0.386673994,14.19465902 00882007_DHBD, COc1ccc(C(=O)NCCNc2c(NCCc3cccs3)c(=O)c2=O)cc1,2,24.17071168,-0.28191,0.02567,-7.671165774,0.698516638,15.69756911 00882150_DHBD, COc1ccc(C(=O)NCCNc2c(NCc3nccn3C)c(=O)c(=O)c2=O)cc1,5,20.10039214,-0.27337,-0.01567,-7.438780418,-0.426402638,10.27607668 00882231_DHBD, COc1ccc(C(=O)NCCNc2c(N[C@@H](C)[C@H](OC)c3ccccc3)c(=O)c2=O)cc1,2,46.36813073,-0.30218,0.01508,-8.222740852,0.410347912,14.30875429 00882446_DHBD, COc1ccc(C(=O)NCCNc2c(N[C@H](C(=O)N[C@]34C[C@H]5C[C@H](C[C@H](C5)C3)C4)C(C)(C)C)c(=O)c(=O)c2=O)cc1,5,41.52524176,-0.28631,-0.03468,-7.790895934,-0.943691352,7.78302948 00882637_DHBD, COc1ccc(C(=O)NCCNc2c(Nc3c(C(C)C)cccc3C(C)C)c2=O)cc1,4,8.217344099,-0.28156,0.02376,-7.661641784,0.646542864,15.4470841 00882708_DHBD, COc1ccc(C(=O)NCCNc2c(Nc3cc(-c4ccccn4)cc(-c4ccccn4)c3)c(=S)c2=S)cc1,3,29.09241917,-0.26539,-0.01299,-7.221633446,-0.353476086,10.62754256 00882799_DHBD, COc1ccc(C(=O)NCCNc2c(Nc3cc(Cl)c(F)c(Cl)c3F)c(=O)c2=O)cc1,2,34.72398294,-0.30026,-0.01018,-8.170494964,-0.277012052,10.99605717 00882854_DHBD, COc1ccc(C(=O)NCCNc2c(Nc3cc(OC)ccc3OC)c(=O)c(=O)c2=O)cc1,5,53.42002743,-0.27497,-0.02564,-7.482318658,-0.697700296,8.968571125 00882916_DHBD, COc1ccc(C(=O)NCCNc2c(Nc3ccc(Br)cn3)c(=S)c2=S)cc1,3,15.08512886,-0.27356,-0.02333,-7.443950584,-0.634841962,9.271513735 00882939_DHBD, COc1ccc(C(=O)NCCNc2c(Nc3ccc(C(=O)O)cc3)c(=O)c2=O)cc1,2,170.2646901,-0.27997,-0.00178,-7.618375658,-0.048436292,12.09766666 00883675_DHBD, COc1ccc(C(=O)NS(=O)(=O)NC2CCN(Cc3ccccc3)CC2)cc1,6,94.74150217,-0.30912,0.01364,-8.411587968,0.371163496,14.11990694 00883705_DHBD, COc1ccc(C(=O)NS(=O)(=O)NCCCSC)cc1,6,56.45348142,-0.31447,0.01478,-8.557168958,0.402184492,14.26941109 00883750_DHBD, COc1ccc(C(=O)NS(=O)(=O)NC[C@]2(C)CCC[C@]3(C)c4ccc(C(C)C)cc4CCC32)cc1,6,38.83972837,-0.30045,0.01109,-8.17566513,0.301774426,13.78548978 00883838_DHBD, COc1ccc(C(=O)NS(=O)(=O)N[C@H](C(=O)N(CC(C)C)CC(C)C)C(C)(C)C)cc1,6,44.50029885,-0.3064,0.02123,-8.33757296,0.577698022,15.11528981 00884634_DHBD, COc1ccc(C(=O)Nc2c(NCC(=O)NCC(=O)O)c(=O)c2=O)cc1,2,17.08852334,-0.30516,-0.023,-8.303830824,-0.6258622,9.314791251 00885495_DHBD, COc1ccc(C(=O)Nc2c(Nc3c(Cl)cc(Cl)cc3Cl)c(=S)c2=S)cc1,3,36.94652201,-0.28813,-0.03429,-7.840420682,-0.933078906,7.834175635 00885969_DHBD, COc1ccc(C(=O)Nc2c(Nc3ccc4ccccc4c3-c3c(P(c4ccccc4)c4ccccc4)ccc4ccccc34)c(=O)c(=O)c2=O)cc1,5,75.69725416,-0.27754,-0.04216,-7.552251956,-1.147232624,6.802072455 00886586_DHBD, COc1ccc(CCNC(=O)NCc2ccc(Br)cc2)cc1OC,0,38.05403768,-0.27641,0.03667,-7.521503074,0.997842038,17.14015297 00886596_DHBD, COc1ccc(CCNC(=O)NCc2cccs2)cc1OC,0,37.39215484,-0.27483,0.04068,-7.478509062,1.106959752,17.66604036 00886620_DHBD, COc1ccc(CCNC(=O)N[C@@H](C)c2ccccc2)cc1OC,0,34.83912136,-0.27349,0.04545,-7.442045786,1.23675813,18.29159718 00886715_DHBD, COc1ccc(CCNC(=O)Nc2c(C(C)C)cccc2C(C)C)cc1OC,0,43.43394106,-0.27601,0.0565,-7.510618514,1.5374441,19.74073824 00886860_DHBD, COc1ccc(CCNC(=O)Nc2cccc3cccnc23)cc1OC,0,19.63508037,-0.2747,-0.00041,-7.47497158,-0.011156674,12.27733392 00886901_DHBD, COc1ccc(CCNC(=O)Nc2nc(C)cc(-c3ccccc3)n2)cc1OC,0,46.81804496,-0.27499,0.00281,-7.482862886,0.076464034,12.69961756 00887782_DHBD, COc1ccc(CCNS(=O)(=O)N[C@H](C[C@@](O)(C[C@@H](O)c2ccccc2)c2ccccc2)c2ccccc2)cc1OC,6,56.55675758,-0.2851,0.0435,-7.75797014,1.1836959,18.0358664 00888124_DHBD, COc1ccc(CCNc2c(NC(=O)COc3ccc(Cl)cc3Cl)c(=O)c2=O)cc1OC,2,36.72447445,-0.2854,-0.00891,-7.76613356,-0.242453574,11.16261003 00888598_DHBD, COc1ccc(CCNc2c(NCCCN3CCOCC3)c2=O)cc1OC,4,2.779173295,-0.27019,0.06606,-7.352248166,1.797585084,20.99447476 00889187_DHBD, COc1ccc(CCNc2c(N[C@H](C)c3nc4ccc(F)cc4s3)c(=O)c(=O)c2=O)cc1OC,5,31.3025635,-0.277,-0.02794,-7.5375578,-0.760286516,8.666939954 00889422_DHBD, COc1ccc(CCNc2c(Nc3cc(C(C)(C)C)cc4c(=O)c5cc(C(=O)N(C(C)C)C(C)C)cc(NC(C)=O)c5oc34)c2=O)cc1OC,4,23.31600703,-0.27606,-0.02101,-7.511979084,-0.571711514,9.575767786 00889675_DHBD, COc1ccc(CCNc2c(Nc3ccc(Cl)c([N+](=O)[O-])c3)c(=O)c(=O)c2=O)cc1OC,5,46.14620961,-0.28773,-0.05155,-7.829536122,-1.40274767,5.570630415 00889834_DHBD, COc1ccc(CCNc2c(Nc3cccc(/N=N/c4cc(C(=O)N5CCCC5)cc(C(=O)N5CCCC5)c4)c3)c2=O)cc1OC,4,4.610589269,-0.27307,-0.02295,-7.430616998,-0.62450163,9.32134845 00890004_DHBD, COc1ccc(CCNc2c(Nc3ccccc3NC(=O)c3cccc(N)c3)c(=O)c2=O)cc1OC,2,0.050065938,-0.27617,-0.0011,-7.514972338,-0.02993254,12.18684457 00890142_DHBD, COc1ccc(CCNc2c(Nc3nccc(C)n3)c2=O)cc1OC,4,17.7804841,-0.27337,0.0218,-7.438780418,0.59320852,15.19004188 00890396_DHBD, COc1ccc(CNC(=O)NCN2CCOCC2)cc1,0,35.97913483,-0.29624,0.052,-8.061105136,1.4149928,19.1505903 00890614_DHBD, COc1ccc(CNC(=O)Nc2ccc(-c3cn(Cc4ccccn4)nn3)cc2)cc1,0,29.18868014,-0.27223,0.01202,-7.407759422,0.327081028,13.90745368 00890698_DHBD, COc1ccc(CNC(=O)Nc2cccc3c2N[C@@H](C)CC3)cc1,0,9.880502268,-0.25809,0.05035,-7.022990226,1.37009399,18.93420272 00890759_DHBD, COc1ccc(CNC(=O)Nc2nc[nH]n2)cc1,0,50.08201287,-0.29378,0.05487,-7.994165092,1.493089518,19.52697354 00890777_DHBD, COc1ccc(CNC(=O)Nc2nonc2-c2ccc(Cl)cc2)cc1,0,17.4874507,-0.30613,-0.00012,-8.330225882,-0.003265368,12.31536568 00890875_DHBD, COc1ccc(CNC(=S)NC(=O)c2ccoc2C)cc1,1,33.20769564,-0.28958,0.0128,-7.879877212,0.34830592,14.00974599 00891202_DHBD, COc1ccc(CNC(=S)Nc2ccc(C(N)=O)cc2)cc1,1,33.87840724,-0.2917,0.01261,-7.93756538,0.343135754,13.98482864 00891582_DHBD, COc1ccc(CNS(=O)(=O)NS(=O)(=O)c2ccccc2Cl)cc1,6,40.51415993,-0.3109,0.00314,-8.46002426,0.085443796,12.74289508 00891666_DHBD, COc1ccc(CNS(=O)(=O)N[C@H](CO)c2ccccc2)cc1,6,21.83292734,-0.30148,0.03571,-8.203692872,0.971719094,17.01425474 00891702_DHBD, COc1ccc(CNS(=O)(=O)Nc2c(F)c(F)cc(F)c2F)cc1,6,23.19911298,-0.30854,0.01755,-8.395805356,0.47756007,14.63267993 00891743_DHBD, COc1ccc(CNS(=O)(=O)Nc2cc(F)cc(F)c2Cl)cc1,6,7.8174094,-0.31027,0.015,-8.442881078,0.408171,14.29826277 00891760_DHBD, COc1ccc(CNS(=O)(=O)Nc2ccc(Br)c(C(F)(F)F)c2)cc1,6,2.541441698,-0.3081,0.01228,-8.38383234,0.334155992,13.94155112 00891881_DHBD, COc1ccc(CNS(=O)(=O)Nc2nc(-c3ccccc3)nc3ccccc23)cc1,6,12.18343453,-0.30285,-0.02073,-8.24097249,-0.564092322,9.612488102 00891941_DHBD, COc1ccc(CNc2c(NC#N)c(=O)c2=O)cc1,2,2.093727296,-0.31173,0.0079,-8.482609722,0.21497006,13.36714046 00891958_DHBD, COc1ccc(CNc2c(NC(=O)C(=O)C=O)c(=S)c2=S)cc1,3,22.12903959,-0.29494,-0.07051,-8.025730316,-1.918675814,3.084140416 00892022_DHBD, COc1ccc(CNc2c(NC(=O)COc3ccc(Cl)cc3)c(=S)c2=S)cc1,3,33.40484617,-0.29152,-0.03267,-7.932667328,-0.888996438,8.046628894 00892676_DHBD, COc1ccc(CNc2c(NC[C@@H](C)O)c(=O)c(=O)c2=O)cc1,5,17.87608127,-0.29334,-0.03231,-7.982192076,-0.879200334,8.09384073 00892854_DHBD, COc1ccc(CNc2c(NS(=O)c3c(C(C)C)cc(C(C)C)cc3C(C)C)c(=S)c2=S)cc1,3,14.09780063,-0.27388,-0.0136,-7.452658232,-0.37007504,10.54754473 00893073_DHBD, COc1ccc(CNc2c(N[C@H](C(=O)N(CC(C)C)CC(C)C)C(C)(C)C)c(=O)c2=O)cc1,2,9.728244763,-0.27998,0.02764,-7.618647772,0.752123096,15.95592277 00893320_DHBD, COc1ccc(CNc2c(Nc3c(F)c(F)cc(F)c3F)c(=O)c(=O)c2=O)cc1,5,52.13858324,-0.29734,-0.04168,-8.091037676,-1.134171152,6.865021569 00893516_DHBD, COc1ccc(CNc2c(Nc3cc4cccnc4c4ncccc34)c(=O)c(=O)c2=O)cc1,5,53.55214852,-0.28826,-0.04114,-7.843958164,-1.119476996,6.935839322 00893735_DHBD, COc1ccc(CNc2c(Nc3ccc(S(N)(=O)=O)cc3)c2=O)cc1,4,18.90060299,-0.28704,0.01761,-7.810760256,0.479192754,14.64054857 00893948_DHBD, COc1ccc(CNc2c(Nc3ccccc3C#CC#C[Si](C)(C)C)c(=O)c(=O)c2=O)cc1,5,52.68719155,-0.28582,-0.03671,-7.777562348,-0.998930494,7.516807186 00894176_DHBD, COc1ccc(CNc2c(Nc3nnc(/C=C/c4ccccc4)s3)c(=O)c(=O)c2=O)cc1,5,47.06528797,-0.28786,-0.0443,-7.833073604,-1.20546502,6.521424322 00894180_DHBD, COc1ccc(CNc2c(Nc3nnc(C(F)(F)F)s3)c(=O)c(=O)c2=O)cc1,5,38.04548741,-0.30823,-0.05805,-8.387369822,-1.57962177,4.718194498 00894220_DHBD, COc1ccc(N(c2ccc(NC(=O)NC(=O)C34C[C@H]5C[C@@H](C3)C[C@@H](C4)C5)cc2)c2ccc(OC)cc2)cc1,0,39.907495,-0.2409,0.036,-6.55522626,0.9796104,17.0522865 00894476_DHBD, COc1ccc(N(c2ccc(NC(=O)N[C@@H]3CCCC[C@H]3n3cncc3-c3ccccc3)cc2)c2ccc(OC)cc2)cc1,0,18.72960337,-0.24145,0.03488,-6.57019253,0.949133632,16.90540523 00894513_DHBD, COc1ccc(N(c2ccc(NC(=O)N[C@H](CN=P(c3ccc(OC)cc3)(c3ccc(OC)cc3)c3ccc(OC)cc3)c3ccccc3)cc2)c2ccc(OC)cc2)cc1,0,5.64556873,-0.23408,0.03942,-6.369644512,1.072673388,17.50079894 00894710_DHBD, COc1ccc(N(c2ccc(NC(=O)Nc3ccccc3C#Cc3ccccc3C(=O)CC(=O)c3ccccc3)cc2)c2ccc(OC)cc2)cc1,0,22.45866138,-0.23892,-0.02243,-6.501347688,-0.610351702,9.389543324 00894770_DHBD, COc1ccc(N(c2ccc(NC(=O)Nc3sc4nc(C)ccc4c3C(=O)N3CCC(N4CCC[C@]5(CCN(C(C)C)C5=O)C4)CC3)cc2)c2ccc(OC)cc2)cc1,0,30.50396558,-0.24156,0.01448,-6.573185784,0.394021072,14.23006789 00895204_DHBD, COc1ccc(N(c2ccc(NC(=S)Nc3ccc(NC(=O)c4ccc(F)cc4)cc3)cc2)c2ccc(OC)cc2)cc1,1,19.93123097,-0.24326,0.00767,-6.619445164,0.208711438,13.33697734 00895754_DHBD, COc1ccc(N(c2ccc(NS(=O)(=O)Nc3ccc(Cl)c(S(N)(=O)=O)c3O)cc2)c2ccc(OC)cc2)cc1,6,5.685388033,-0.24959,0.00372,-6.791693326,0.101226408,12.81895859 00896107_DHBD, COc1ccc(N(c2ccc(Nc3c(NC(=O)c4c(Cl)cccc4Cl)c(=S)c3=S)cc2)c2ccc(OC)cc2)cc1,3,43.97561256,-0.24904,-0.0348,-6.776727056,-0.94695672,7.767292201 00896420_DHBD, COc1ccc(N(c2ccc(Nc3c(NCC4CCCCC4)c3=O)cc2)c2ccc(OC)cc2)cc1,4,5.696980697,-0.24345,0.0286,-6.62461533,0.77824604,16.08182099 00896590_DHBD, COc1ccc(N(c2ccc(Nc3c(NCCc4ccccc4)c(=O)c3=O)cc2)c2ccc(OC)cc2)cc1,2,22.30700428,-0.24153,0.0154,-6.572369442,0.41905556,14.35072036 00897284_DHBD, COc1ccc(N(c2ccc(Nc3c(Nc4c(F)cc(O)cc4F)c3=O)cc2)c2ccc(OC)cc2)cc1,4,18.78047247,-0.23679,0.03644,-6.443387406,0.991583416,17.10998985 00897433_DHBD, COc1ccc(N(c2ccc(Nc3c(Nc4cc(Nc5ccc6ncn(C)c(=O)c6c5)c(C)cc4F)c(=O)c(=O)c3=O)cc2)c2ccc(OC)cc2)cc1,5,57.39316441,-0.24494,-0.03241,-6.665160316,-0.881921474,8.080726331 00897784_DHBD, COc1ccc(N(c2ccc(Nc3c(Nc4cccc(Cl)c4Cl)c3=O)cc2)c2ccc(OC)cc2)cc1,4,0.141606786,-0.24126,0.02628,-6.565022364,0.715115592,15.77756694 00898084_DHBD, COc1ccc(N(c2ccc(Nc3c(Nc4nccc(OC)n4)c3=O)cc2)c2ccc(OC)cc2)cc1,4,0.392519136,-0.23748,0.03141,-6.462163272,0.854710074,16.4503356 00899784_DHBD, COc1ccc(NC(=O)NCC(=O)O)c([N+](=O)[O-])c1,0,12.57558696,-0.2937,-0.03814,-7.99198818,-1.037842796,7.329271284 00900032_DHBD, COc1ccc(NC(=O)NC[C@@H]2CCCO2)cc1,0,32.14825995,-0.27018,0.05717,-7.351976052,1.555675738,19.82860471 00900732_DHBD, COc1ccc(NC(=O)NS(=O)(=O)c2ccc(Cl)cc2)cc1OC,0,46.5114015,-0.27592,-0.00407,-7.508169488,-0.110750398,11.79734693 00900744_DHBD, COc1ccc(NC(=O)NS(=O)(=O)c2cnccc2Nc2cccc(C)c2)cc1OC,0,7.552344976,-0.27531,0.01219,-7.491570534,0.331706966,13.92974816 00900838_DHBD, COc1ccc(NC(=O)N[C@@H](c2ccc(Cl)cc2)[C@@H](NC(=O)c2ccccc2)c2ccc(Cl)cc2)cc1,0,1.074258537,-0.27795,0.01542,-7.56340863,0.419599788,14.35334324 00900915_DHBD, COc1ccc(NC(=O)N[C@@H]2CCCC[C@H]2n2c(C)ccc2C)c([N+](=O)[O-])c1,0,0.154577159,-0.26522,-0.04178,-7.217007508,-1.136892292,6.85190717 00901042_DHBD, COc1ccc(NC(=O)N[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)C(C)(C)C)cc1OC,0,23.72342478,-0.27321,0.05714,-7.434426594,1.554859396,19.82467039 00901134_DHBD, COc1ccc(NC(=O)N[C@H]2[C@H]3C[C@@H]4C[C@H](C3)C[C@H]2C4)cc1,0,31.50374618,-0.27116,0.05614,-7.378643224,1.527647996,19.6935264 00903792_DHBD, COc1ccc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1Cl,0,0.056940844,-0.28977,0.01474,-7.885047378,0.401096036,14.26416533 00904265_DHBD, COc1ccc(NC(=O)Nc2ncc(C)s2)c([N+](=O)[O-])c1,0,21.95845645,-0.29488,-0.04252,-8.024097632,-1.157028728,6.75486062 00904349_DHBD, COc1ccc(NC(=O)Nc2sc3nc(C)ccc3c2C(=O)N2CCC(N3CCC[C@]4(CCN(C(C)C)C4=O)C3)CC2)cc1Cl,0,5.998844525,-0.27163,0.01508,-7.391432582,0.410347912,14.30875429 00905672_DHBD, COc1ccc(NC(=S)Nc2c(C)cc(C)cc2C)c([N+](=O)[O-])c1,1,49.73969504,-0.28913,-0.02261,-7.867632082,-0.615249754,9.365937406 00905732_DHBD, COc1ccc(NC(=S)Nc2c3ccccc3nc3ccccc23)c([N+](=O)[O-])c1,1,12.5087676,-0.28371,-0.0495,-7.720146294,-1.3469643,5.839475589 00905806_DHBD, COc1ccc(NC(=S)Nc2cc(C)c3c(c2C)/C(=C2\c4ccccc4-c4ccc(N(C)C)cc42)[C@H](C)CS3)cc1Cl,1,6.44291379,-0.25653,-0.01884,-6.980540442,-0.512662776,9.860350238 00905839_DHBD, COc1ccc(NC(=S)Nc2cc(Cl)c(OC(F)(F)C(F)F)c(Cl)c2)cc1OC,1,44.9109835,-0.27976,0.00374,-7.612661264,0.101770636,12.82158147 00906246_DHBD, COc1ccc(NC(=S)Nc2cccc3c2ncn3C)cc1,1,55.71050795,-0.27034,0.02766,-7.356329876,0.752667324,15.95854565 00907159_DHBD, COc1ccc(NS(=O)(=O)NCCC[C@H](C)Nc2cc(OC)c(Oc3ccc(Cl)c(Cl)c3)c3c(C)ccnc23)cc1Cl,6,30.95382845,-0.26457,0.00424,-7.199320098,0.115376336,12.88715346 00907694_DHBD, COc1ccc(NS(=O)(=O)N[C@H](C(=O)NC(C)C)C(C)(C)C)c([N+](=O)[O-])c1,6,8.184391085,-0.3158,-0.02534,-8.59336012,-0.689536876,9.007914321 00908330_DHBD, COc1ccc(NS(=O)(=O)Nc2ccc([N+](=O)[O-])cc2)cc1,6,12.5899387,-0.30199,-0.03604,-8.217570686,-0.980698856,7.604673657 00908575_DHBD, COc1ccc(NS(=O)(=O)Nc2ccccc2NS(=O)(=O)c2ccccc2)cc1Cl,6,173.9709512,-0.30365,0.00277,-8.26274161,0.075375578,12.6943718 00908758_DHBD, COc1ccc(NS(=O)(=O)Nc2nnc(C(F)(F)F)s2)cc1OC,6,78.50896239,-0.30067,-0.00264,-8.181651638,-0.071838096,11.98488283 00909008_DHBD, COc1ccc(Nc2c(NC(=O)C3=CCCC3)c2=O)cc1,4,0.272774092,-0.27001,0.00865,-7.347350114,0.23537861,13.46549845 00909199_DHBD, COc1ccc(Nc2c(NC(=O)CS)c2=O)c([N+](=O)[O-])c1,4,65.31338047,-0.295,-0.03812,-8.027363,-1.037298568,7.331894164 00909437_DHBD, COc1ccc(Nc2c(NC(=O)[C@@H]3SC(N)=C(C#N)[C@H]3c3cccs3)c(=O)c(=O)c2=O)cc1Cl,5,49.10305091,-0.28909,-0.04811,-7.866543626,-1.309140454,6.021765731 00909517_DHBD, COc1ccc(Nc2c(NC(=O)[C@H]3CCC(=O)N3)c(=O)c(=O)c2=O)cc1Cl,5,65.14298448,-0.30208,-0.05674,-8.220019712,-1.543974836,4.889993121 00909564_DHBD, COc1ccc(Nc2c(NC(=O)[C@]34C[C@H]5C[C@H](C[C@H](C5)C3)C4)c2=O)cc1,4,51.34038078,-0.27429,0.04557,-7.463814906,1.240023498,18.30733446 00909694_DHBD, COc1ccc(Nc2c(NC(=O)c3cc4ccccc4oc3=O)c2=O)cc1OC,4,11.96375703,-0.26686,-0.02693,-7.261634204,-0.732803002,8.799395381 00910313_DHBD, COc1ccc(Nc2c(NC(C)(C)C(=O)O)c(=O)c(=O)c2=O)cc1Cl,5,52.3511438,-0.2819,-0.04161,-7.67089366,-1.132266354,6.874201648 00910357_DHBD, COc1ccc(Nc2c(NC(C)(C)CC(C)(C)C)c2=O)cc1Cl,4,12.72583086,-0.26243,0.04174,-7.141087702,1.135803836,17.80505299 00910784_DHBD, COc1ccc(Nc2c(NCC(=O)O)c(=S)c2=S)cc1,3,9.255966922,-0.26401,-0.01343,-7.184081714,-0.365449102,10.56983921 00910860_DHBD, COc1ccc(Nc2c(NCC3CCCCC3)c(=O)c2=O)cc1,2,15.88174377,-0.26499,0.02038,-7.210748886,0.554568332,15.00381742 00910863_DHBD, COc1ccc(Nc2c(NCC3CCCCC3)c(=S)c2=S)c([N+](=O)[O-])c1,3,-0.44886,-0.2699,-0.05989,-7.34435686,-1.629690746,4.476889561 00911069_DHBD, COc1ccc(Nc2c(NCCCN3CCCC[C@H]3C)c(=O)c2=O)cc1Cl,2,21.03315054,-0.27932,0.01585,-7.600688248,0.43130069,14.40973516 00911277_DHBD, COc1ccc(Nc2c(NCCN3CCN/C3=N\C(=O)c3ccc(Cl)cc3)c2=O)cc1Cl,4,11.07144284,-0.28281,0.00746,-7.695656034,0.202997044,13.3094371 00911437_DHBD, COc1ccc(Nc2c(NCCc3c[nH]c4ccccc34)c(=S)c2=S)cc1Cl,3,8.732675545,-0.26516,-0.01531,-7.215374824,-0.416606534,10.32328851 00911450_DHBD, COc1ccc(Nc2c(NCCc3c[nH]cn3)c(=O)c2=O)cc1OC,2,10.43968177,-0.25132,0.03046,-6.838769048,0.828859244,16.32574881 00911788_DHBD, COc1ccc(Nc2c(NC[C@@H]3C[C@@H]4C[C@H]3[C@H]3[C@H]5C=C[C@H](C5)[C@@H]43)c(=S)c2=S)cc1,3,15.15057417,-0.26817,-0.00896,-7.297281138,-0.243814144,11.15605283 00912005_DHBD, COc1ccc(Nc2c(NCc3ccc(Cl)cc3)c(=O)c(=O)c2=O)cc1Cl,5,36.95183643,-0.29052,-0.04033,-7.905455928,-1.097435762,7.042065952 00912035_DHBD, COc1ccc(Nc2c(NCc3ccc4c(c3)OCO4)c(=O)c(=O)c2=O)c([N+](=O)[O-])c1,5,34.95575627,-0.28343,-0.05707,-7.712527102,-1.552954598,4.846715605 00912387_DHBD, COc1ccc(Nc2c(N[C@@H](C(=O)N(C)Cc3ccccc3)C(C)(C)C)c(=O)c(=O)c2=O)c([N+](=O)[O-])c1,5,48.76834986,-0.28029,-0.04142,-7.627083306,-1.127096188,6.899119006 00912432_DHBD, COc1ccc(Nc2c(N[C@@H](C(C)C)P(=O)(Oc3ccccc3)Oc3ccccc3)c2=O)cc1,4,0.955603877,-0.264,0.03771,-7.1838096,1.026141894,17.27654272 00913272_DHBD, COc1ccc(Nc2c(N[C@H](C(=O)N3CCC[C@@H]3c3cc4cccc5ccc6cccc3c6c54)C(C)(C)C)c2=O)cc1,4,2.41965565,-0.25552,-0.01139,-6.953056928,-0.309937846,10.83737294 00913459_DHBD, COc1ccc(Nc2c(N[C@H](C)c3cccc4ccccc34)c(=S)c2=S)c([N+](=O)[O-])c1,3,42.9566164,-0.27343,-0.04914,-7.440413102,-1.337168196,5.886687424 00913481_DHBD, COc1ccc(Nc2c(N[C@H](C)c3nc4ccc(F)cc4s3)c2=O)cc1Cl,4,6.766033341,-0.27494,0.01039,-7.481502316,0.282726446,13.69368899 00914050_DHBD, COc1ccc(Nc2c(Nc3c(-c4ccccc4)nc(-c4ccccc4)nc3-c3ccccc3)c2=O)cc1OC,4,66.65939089,-0.26186,-0.00991,-7.125577204,-0.269664974,11.03146604 00914086_DHBD, COc1ccc(Nc2c(Nc3c(C)cccc3C(C)C)c(=O)c(=O)c2=O)cc1OC,5,40.67680552,-0.26838,-0.03158,-7.302995532,-0.859336012,8.18957584 00914277_DHBD, COc1ccc(Nc2c(Nc3c(F)cccc3F)c(=O)c(=O)c2=O)cc1Cl,5,59.06910968,-0.28255,-0.04093,-7.68858107,-1.113762602,6.963379559 00914533_DHBD, COc1ccc(Nc2c(Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c(=O)c(=O)c2=O)cc1Cl,5,58.27636832,-0.29311,-0.05457,-7.975933454,-1.484926098,5.174575573 00914564_DHBD, COc1ccc(Nc2c(Nc3cc(C)c(O)cc3C(C)C)c(=O)c(=O)c2=O)cc1,5,60.76055408,-0.2778,-0.03124,-7.55932692,-0.850084136,8.234164796 00914768_DHBD, COc1ccc(Nc2c(Nc3cc(Cl)c(Oc4ncc(C(F)(F)F)cc4Cl)c(Cl)c3)c2=O)cc1,4,0.370219185,-0.2723,0.00238,-7.40966422,0.064763132,12.64322565 00914892_DHBD, COc1ccc(Nc2c(Nc3cc(Nc4ccc5ncn(C)c(=O)c5c4F)c(C)cc3F)c(=S)c2=S)cc1,3,37.88236107,-0.25852,-0.00806,-7.034691128,-0.219323884,11.27408242 00915178_DHBD, COc1ccc(Nc2c(Nc3ccc(C#Cc4ccc(C)cc4)cc3)c2=O)cc1OC,4,0.046192977,-0.25593,0.00734,-6.964213602,0.199731676,13.29369982 00915261_DHBD, COc1ccc(Nc2c(Nc3ccc(C(C)(C)C)cc3C#Cc3ccccn3)c(=O)c(=O)c2=O)cc1Cl,5,66.58948722,-0.2702,-0.02842,-7.35252028,-0.773347988,8.60399084 00915477_DHBD, COc1ccc(Nc2c(Nc3ccc(Cl)cn3)c(=S)c2=S)cc1Cl,3,30.14366292,-0.27493,-0.03056,-7.481230202,-0.831580384,8.323342707 00915626_DHBD, COc1ccc(Nc2c(Nc3ccc(NC(=O)c4ccc(F)cc4)cc3)c(=S)c2=S)cc1OC,3,32.78671853,-0.25975,-0.02242,-7.06816115,-0.610079588,9.390854764 00915786_DHBD, COc1ccc(Nc2c(Nc3ccc(S(N)(=O)=O)cc3)c(=O)c(=O)c2=O)cc1OC,5,57.74248438,-0.27831,-0.04686,-7.573204734,-1.275126204,6.185695715 00915918_DHBD, COc1ccc(Nc2c(Nc3ccc4c(c3)CC[C@@]43OC(=O)NC3=O)c(=O)c2=O)cc1OC,2,19.09521717,-0.2704,-0.00444,-7.35796256,-0.120818616,11.74882365 00916441_DHBD, COc1ccc(Nc2c(Nc3ccccc3)c(=O)c(=O)c2=O)cc1Cl,5,56.66514303,-0.27963,-0.04216,-7.609123782,-1.147232624,6.802072455 00916605_DHBD, COc1ccc(Nc2c(Nc3ccccc3/N=C/c3ccccc3)c(=O)c2=O)cc1Cl,2,41.68783325,-0.26939,-0.00959,-7.330479046,-0.260957326,11.07343212 00917397_DHBD, COc1ccc(Nc2c(Nc3ncccc3-c3ccccc3)c(=O)c2=O)cc1Cl,2,56.15506859,-0.27377,0.00715,-7.449664978,0.19456151,13.26878247 00917474_DHBD, COc1ccc(Nc2c(Nc3nnc(-c4ccc(Cl)cc4Cl)s3)c(=O)c(=O)c2=O)cc1OC,5,59.01418244,-0.28282,-0.04849,-7.695928148,-1.319480786,5.971931016 00917516_DHBD, COc1ccc(Nc2c(Nc3nnc(-c4ccncc4)s3)c2=O)cc1,4,0.024065593,-0.27773,-0.01807,-7.557422122,-0.491709998,9.961331108 00917639_DHBD, COc1ccc(Nc2c(Nc3sc4nc(C)ccc4c3C(=O)N3CCC(N4CCC[C@]5(CCN(C(C)C)C5=O)C4)CC3)c(=S)c2=S)c([N+](=O)[O-])c1,3,29.3032611,-0.26555,-0.05127,-7.22598727,-1.395128478,5.607350731 00917643_DHBD, COc1ccc(Nc2c(Nc3sc4nc(C)ccc4c3C(=O)N3CCC(N4CCC[C@]5(CCN(C(C)C)C5=O)C4)CC3)c2=O)c([N+](=O)[O-])c1,4,67.06039805,-0.27404,-0.03855,-7.457012056,-1.04899947,7.275502249 00917740_DHBD, COc1ccc(O)c(NC(=O)NC(C)(C)/C(=N/NC(=O)c2ccccc2O)N(C)c2ccccc2)c1,0,34.61039067,-0.27166,0.0117,-7.392248924,0.31837338,13.86548761 00917947_DHBD, COc1ccc(O)c(NC(=O)N[C@H](CN2CCCCC2)C(C)(C)C)c1,0,48.58750776,-0.27485,0.0485,-7.47905329,1.3197529,18.69158634 00918106_DHBD, COc1ccc(O)c(NC(=O)Nc2cccc(B(O)O)c2)c1,0,19.20318811,-0.27825,0.03132,-7.57157205,0.852261048,16.43853264 00918364_DHBD, COc1ccc(O)c(NC(=S)NCCSCc2[nH]cnc2Br)c1,1,16.88684516,-0.28194,0.01759,-7.671982116,0.478648526,14.63792569 00918442_DHBD, COc1ccc(O)c(NC(=S)N[C@@H](Cc2ccccc2)C(N)=O)c1,1,26.78190846,-0.27649,0.03859,-7.523679986,1.050087926,17.39194943 00918844_DHBD, COc1ccc(O)c(NS(=O)(=O)NC(=O)c2ccco2)c1,6,31.62988011,-0.28404,0.00576,-7.729126056,0.156737664,13.08649232 00919184_DHBD, COc1ccc(O)c(NS(=O)(=O)Nc2ccc(N(C)C)cc2)c1,6,7.62675686,-0.26531,0.04132,-7.219456534,1.124375048,17.74997251 00919229_DHBD, COc1ccc(O)c(NS(=O)(=O)Nc2cccc(SC)c2)c1,6,12.9054749,-0.28694,0.02828,-7.808039116,0.769538392,16.03985492 00919746_DHBD, COc1ccc(O)c(Nc2c(NC(c3ccccc3)(c3ccccc3)[C@@H]3CCCN3Cc3ccccc3)c(=O)c(=O)c2=O)c1,5,40.82168165,-0.26894,-0.01594,-7.318233916,-0.433749716,10.2406678 00919992_DHBD, COc1ccc(O)c(Nc2c(NCCc3ccc(O)cc3)c(=S)c2=S)c1,3,1.116407367,-0.26708,-0.0074,-7.267620712,-0.20136436,11.36063745 00920363_DHBD, COc1ccc(O)c(Nc2c(N[C@@H]3CCCC[C@H]3NC(C)=O)c(=O)c2=O)c1,2,29.58217953,-0.27886,0.01149,-7.588171004,0.312658986,13.83794737 00920557_DHBD, COc1ccc(O)c(Nc2c(N[C@H]3CCCC[C@H]3NS(=O)C(C)(C)C)c2=O)c1,4,50.15042386,-0.2604,0.03981,-7.08584856,1.083285834,17.55194509 00920633_DHBD, COc1ccc(O)c(Nc2c(Nc3c(C(C)C)cccc3C(C)C)c2=O)c1,4,43.7470237,-0.27259,0.03108,-7.417555526,0.845730312,16.40705808 00920848_DHBD, COc1ccc(O)c(Nc2c(Nc3cc(OC)ccc3O)c(=S)c2=S)c1,3,40.84534182,-0.27313,-0.0284,-7.432249682,-0.77280376,8.60661372 00920887_DHBD, COc1ccc(O)c(Nc2c(Nc3ccc(-c4nc(CS(C)(=O)=O)cc(N5CCOC[C@@H]5C)n4)cc3)c(=O)c2=O)c1,2,28.62263074,-0.27584,-0.01202,-7.505992576,-0.327081028,10.75475223 00921051_DHBD, COc1ccc(O)c(Nc2c(Nc3ccc(OC)c(OC)c3)c(=O)c2=O)c1,2,30.12791038,-0.26847,0.00335,-7.305444558,0.09115819,12.77043532 00921308_DHBD, COc1ccc(O)c(Nc2c(Nc3ccccc3C(=O)Cc3cccc(Br)c3)c(=S)c2=S)c1,3,12.29678854,-0.26931,-0.04364,-7.328302134,-1.187505496,6.607979354 00921329_DHBD, COc1ccc(O)c(Nc2c(Nc3ccccc3NS(=O)(=O)c3ccccc3)c2=O)c1,4,6.08738086,-0.28718,0.00875,-7.814569852,0.23809975,13.47861285 00921794_DHBD, COc1ccc(OC)c(CCNC(=O)N[C@@H](c2ccccc2)[C@@H](NOS(C)(=O)=O)c2ccccc2)c1,0,15.30813591,-0.27834,0.0324,-7.574021076,0.88164936,16.58016815 00921907_DHBD, COc1ccc(OC)c(CCNC(=O)Nc2cc(C)c(O)cc2C(C)C)c1,0,41.12468807,-0.27901,0.04801,-7.592252714,1.306419314,18.62732579 00922296_DHBD, COc1ccc(OC)c(CCNC(=S)NCc2c(F)c(F)c(F)c(F)c2F)c1,1,34.11121923,-0.27635,0.01725,-7.51987039,0.46939665,14.59333674 00922490_DHBD, COc1ccc(OC)c(CCNC(=S)Nc2cc3ccc(O)cc3oc2=O)c1,1,12.39668841,-0.27611,-0.00912,-7.513339654,-0.248167968,11.13506979 00922757_DHBD, COc1ccc(OC)c(CCNS(=O)(=O)NC(C)(C)C)c1,6,29.06379495,-0.28068,0.04725,-7.637695752,1.28573865,18.52765636 00922936_DHBD, COc1ccc(OC)c(CCNS(=O)(=O)N[C@@H]2c3ccccc3C[C@@H]2O)c1,6,91.82045085,-0.27941,0.04305,-7.603137274,1.17145077,17.97685161 00922950_DHBD, COc1ccc(OC)c(CCNS(=O)(=O)N[C@H](C)C(c2ccccc2)(c2ccccc2)c2ccccc2)c1,6,12.99699181,-0.2866,0.03193,-7.79878724,0.868860002,16.51853047 00923287_DHBD, COc1ccc(OC)c(CCNc2c(NC(=O)CC(C)C)c2=O)c1,4,12.64861539,-0.28087,0.04463,-7.642865918,1.214444782,18.18405911 00923761_DHBD, COc1ccc(OC)c(CCNc2c(NCCCC(=O)O)c(=O)c2=O)c1,2,0.301692083,-0.27462,0.03225,-7.472794668,0.87756765,16.56049655 00924021_DHBD, COc1ccc(OC)c(CCNc2c(NCc3ccc(C(=O)c4ccc(C)cc4)cc3)c(=O)c2=O)c1,2,14.4432505,-0.28104,-0.0167,-7.647491856,-0.45443038,10.14099837 00924660_DHBD, COc1ccc(OC)c(CCNc2c(Nc3cc(C)[nH]n3)c(=O)c(=O)c2=O)c1,5,28.71465938,-0.27642,-0.02555,-7.521775188,-0.69525127,8.980374083 00924978_DHBD, COc1ccc(OC)c(CCNc2c(Nc3ccc(S(N)(=O)=O)cc3)c(=S)c2=S)c1,3,29.0193227,-0.27617,-0.02801,-7.514972338,-0.762191314,8.657759875 00925055_DHBD, COc1ccc(OC)c(CCNc2c(Nc3cccc(/N=N/c4cc(C(=O)N5CCCC5)cc(C(=O)N5CCCC5)c4)c3)c2=O)c1,4,10.11623789,-0.27473,-0.03793,-7.475787922,-1.032128402,7.356811521 00925584_DHBD, COc1ccc(OC)c(NC(=O)NCCC(C)C)c1,0,25.01217682,-0.26518,0.05757,-7.215919052,1.566560298,19.8810623 00925938_DHBD, COc1ccc(OC)c(NC(=O)Nc2ccccc2/N=C/c2ccc([N+](=O)[O-])cc2)c1,0,13.34820998,-0.28143,-0.05043,-7.658104302,-1.372270902,5.71751168 00926504_DHBD, COc1ccc(OC)c(NC(=S)Nc2ccccc2C(=O)Cc2cccc(Br)c2)c1,1,17.27811098,-0.27197,-0.01832,-7.400684458,-0.498512848,9.928545111 00926765_DHBD, COc1ccc(OC)c(NS(=O)(=O)NCc2ccc(F)cc2)c1,6,27.7290067,-0.29529,0.02608,-8.035254306,0.709673312,15.75133815 00926831_DHBD, COc1ccc(OC)c(NS(=O)(=O)N[C@@H]2CCc3ccccc32)c1,6,75.97237319,-0.27185,0.0345,-7.39741909,0.9387933,16.85557052 00927430_DHBD, COc1ccc(OC)c(Nc2c(NC(=O)c3ccccc3Br)c(=S)c2=S)c1,3,24.12100463,-0.27339,-0.02485,-7.439324646,-0.67620329,9.072174875 00927499_DHBD, COc1ccc(OC)c(Nc2c(NC(C)(C)C(=O)O)c2=O)c1,4,27.19143147,-0.26792,0.04055,-7.290478288,1.10342227,17.64899164 00927505_DHBD, COc1ccc(OC)c(Nc2c(NC(C)(C)CC(C)(C)C)c(=O)c2=O)c1,2,35.57523311,-0.26886,0.02482,-7.316057004,0.675386948,15.58609672 00927874_DHBD, COc1ccc(OC)c(Nc2c(NC[C@H]3CC[C@@](C)(N=C=O)CC3)c(=S)c2=S)c1,3,5.139698073,-0.26463,-0.00636,-7.200952782,-0.173064504,11.4970272 00928130_DHBD, COc1ccc(OC)c(Nc2c(N[C@@H]3CCCC[C@H]3/N=C/c3cc(OC(=O)C(C)(C)C)cc(C(C)(C)C)c3O)c(=S)c2=S)c1,3,4.291103896,-0.26773,-0.0118,-7.285308122,-0.32109452,10.78360391 00928210_DHBD, COc1ccc(OC)c(Nc2c(N[C@@H]3[C@@H](CC4CCCCC4)[C@H]4CC[C@]3(C)C4(C)C)c(=S)c2=S)c1,3,20.65102133,-0.26014,-0.00509,-7.078773596,-0.138506026,11.66358006 00928319_DHBD, COc1ccc(OC)c(Nc2c(N[C@H](CN(C)C)C(C)C)c2=O)c1,4,16.23711209,-0.25998,0.05143,-7.074419772,1.399482302,19.07583822 00928417_DHBD, COc1ccc(OC)c(Nc2c(N[PH](c3ccccc3)(c3ccccc3)c3ccccc3)c(=O)c2=O)c1,2,26.01349156,-0.24978,0.01181,-6.796863492,0.321366634,13.87991345 00928695_DHBD, COc1ccc(OC)c(Nc2c(Nc3ccc(/N=N/c4ccccc4)cc3)c2=O)c1,4,47.11962002,-0.26688,-0.01943,-7.262178432,-0.528717502,9.782975285 00928889_DHBD, COc1ccc(OC)c(Nc2c(Nc3ccc([N+](=O)[O-])cn3)c(=O)c2=O)c1,2,53.84948642,-0.28565,-0.04701,-7.77293641,-1.279207914,6.166024117 00929000_DHBD, COc1ccc(OC)c(Nc2c(Nc3cccc4c(OCC(C)C)cc(C(=O)NCc5ccccc5)nc34)c(=O)c(=O)c2=O)c1,5,36.19391925,-0.27213,-0.03382,-7.405038282,-0.920289548,7.895813309 00929154_DHBD, COc1ccc(OC)c(Nc2c(Nc3nc(-c4ccc(Br)cc4)cs3)c(=S)c2=S)c1,3,36.84669026,-0.27206,-0.02132,-7.403133484,-0.580147048,9.53511315 00929260_DHBD, COc1ccc(OC)c(Nc2c(Nc3ncc([N+](=O)[O-])s3)c(=O)c(=O)c2=O)c1,5,49.80119283,-0.29538,-0.06145,-8.037703332,-1.67214053,4.272304941 00929272_DHBD, COc1ccc(OC)c(Nc2c(Nc3nccc(NC(C)=O)n3)c(=O)c(=O)c2=O)c1,5,74.52619278,-0.28243,-0.04172,-7.685315702,-1.135259608,6.859775809 00929601_DHBD, COc1ccc(P(=NC[C@@H](NC(=O)NCC(F)(F)F)c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1,0,25.2384503,-0.28192,0.03034,-7.671437888,0.825593876,16.31001153 00929603_DHBD, COc1ccc(P(=NC[C@@H](NC(=O)NCC(N)=O)c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1,0,14.27787869,-0.28015,0.03028,-7.62327371,0.823961192,16.30214289 00929611_DHBD, COc1ccc(P(=NC[C@@H](NC(=O)NCCC(C)(C)C)c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1,0,7.570696932,-0.27382,0.03448,-7.451025548,0.938249072,16.85294764 00929674_DHBD, COc1ccc(P(=NC[C@@H](NC(=O)NCCSCc2ccccn2)C(C)(C)C)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1,0,15.22934417,-0.26551,0.01757,-7.224898814,0.478104298,14.63530281 00929685_DHBD, COc1ccc(P(=NC[C@@H](NC(=O)NCCc2ccc(O)c(O)c2)c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1,0,1.861703916,-0.27156,0.04124,-7.389527784,1.122198136,17.73948099 00929826_DHBD, COc1ccc(P(=NC[C@@H](NC(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)(C)C)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1,0,0.756700356,-0.27235,0.0335,-7.41102479,0.9115819,16.72442653 00930606_DHBD, COc1ccc(P(=NC[C@@H](NC(=S)NC(=O)c2ccc3ccccc3c2)c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1,1,46.65098299,-0.27608,-0.0019,-7.512523312,-0.05170166,12.08192938 00930965_DHBD, COc1ccc(P(=NC[C@@H](NC(=S)N[C@@H](c2ccccc2)[C@@H](N)c2ccccc2)C(C)(C)C)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1,1,23.42956799,-0.26064,0.03528,-7.092379296,0.960018192,16.95786283 00931270_DHBD, COc1ccc(P(=NC[C@@H](NC(=S)Nc2ccc(Br)cc2)C(C)(C)C)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1,1,27.16412491,-0.27337,0.03042,-7.438780418,0.827770788,16.32050305 00931891_DHBD, COc1ccc(P(=NC[C@@H](NS(=O)(=O)NCCCc2c[nH]cn2)c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1,6,77.69068051,-0.28433,0.02607,-7.737017362,0.709401198,15.75002671 00931971_DHBD, COc1ccc(P(=NC[C@@H](NS(=O)(=O)NC[C@@]2(O)[C@H]([C@@H]3COC(C)(C)O3)O[C@H]3OC(C)(C)O[C@H]32)c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1,6,81.67258981,-0.28598,0.02722,-7.781916172,0.740694308,15.90084229 00932580_DHBD, COc1ccc(P(=NC[C@@H](NS(=O)(=O)Nc2ccccc2B(F)F)c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1,6,73.98871531,-0.28504,0.01519,-7.756337456,0.413341166,14.32318012 00932886_DHBD, COc1ccc(P(=NC[C@@H](Nc2c(NC(=O)CCc3ccccc3)c(=S)c2=S)c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1,3,42.24532813,-0.27359,-0.01558,-7.444766926,-0.423953612,10.28787964 00933495_DHBD, COc1ccc(P(=NC[C@@H](Nc2c(NC(C)(C)C)c2=O)C(C)(C)C)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1,4,11.14219774,-0.25772,0.02979,-7.012922008,0.810627606,16.23788234 00933657_DHBD, COc1ccc(P(=NC[C@@H](Nc2c(NC3CCN(c4ncc(C(F)(F)F)cc4Cl)CC3)c(=O)c(=O)c2=O)C(C)(C)C)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1,5,39.49664067,-0.26919,-0.02441,-7.325036766,-0.664230274,9.129878229 00933673_DHBD, COc1ccc(P(=NC[C@@H](Nc2c(NC=C(C=O)c3ccccc3)c(=O)c(=O)c2=O)C(C)(C)C)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1,5,33.45317792,-0.27627,-0.03945,-7.517693478,-1.07348973,7.157472661 00933692_DHBD, COc1ccc(P(=NC[C@@H](Nc2c(NC=Cc3ccccc3)c(=O)c2=O)c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1,2,10.16179305,-0.25667,0.01293,-6.984350038,0.351843402,14.02679471 00933899_DHBD, COc1ccc(P(=NC[C@@H](Nc2c(NCCC[C@H](C)Nc3cc(OC)c(Oc4ccc(Cl)c(Cl)c4)c4c(C)ccnc34)c(=O)c2=O)C(C)(C)C)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1,2,1.484803819,-0.25554,0.01161,-6.953601156,0.315924354,13.85368465 00933933_DHBD, COc1ccc(P(=NC[C@@H](Nc2c(NCCCn3ccnc3)c(=S)c2=S)C(C)(C)C)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1,3,41.83880657,-0.26088,-0.00372,-7.098910032,-0.101226408,11.84324733 00933944_DHBD, COc1ccc(P(=NC[C@@H](Nc2c(NCCN(Cc3ccccn3)Cc3ccccn3)c2=O)c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1,4,12.30757039,-0.25551,0.02776,-6.952784814,0.755388464,15.97166004 00934117_DHBD, COc1ccc(P(=NC[C@@H](Nc2c(NCCc3ccccn3)c(=S)c2=S)C(C)(C)C)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1,3,13.09848326,-0.25758,-0.00098,-7.009112412,-0.026667172,12.20258185 00934249_DHBD, COc1ccc(P(=NC[C@@H](Nc2c(NC[C@]3(C)CCC[C@]4(C)c5ccc(C(C)C)cc5CCC43)c(=O)c(=O)c2=O)C(C)(C)C)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1,5,19.31169055,-0.27372,-0.01774,-7.448304408,-0.482730236,10.00460862 00934392_DHBD, COc1ccc(P(=NC[C@@H](Nc2c(NCc3ccccc3[N+](=O)[O-])c2=O)c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1,4,6.831591236,-0.26588,-0.02587,-7.234967032,-0.703958918,8.938408008 00934530_DHBD, COc1ccc(P(=NC[C@@H](Nc2c(N[C@@H](C(=O)N(C)Cc3ccccc3)C(C)(C)C)c(=O)c(=O)c2=O)c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1,5,33.91673792,-0.26499,-0.01378,-7.210748886,-0.374973092,10.52393881 00934820_DHBD, COc1ccc(P(=NC[C@@H](Nc2c(N[C@@H]3CCCC[C@H]3NC(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c(=O)c2=O)c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1,2,18.41594465,-0.2804,-0.0156,-7.63007656,-0.42449784,10.28525676 00935710_DHBD, COc1ccc(P(=NC[C@@H](Nc2c(Nc3cc(Cl)c(OC(F)(F)C(F)F)c(Cl)c3)c(=O)c(=O)c2=O)c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1,5,55.25008399,-0.28191,-0.0378,-7.671165774,-1.02859092,7.37386024 00936157_DHBD, COc1ccc(P(=NC[C@@H](Nc2c(Nc3ccc(N=O)cn3)c(=O)c(=O)c2=O)C(C)(C)C)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1,5,67.44372443,-0.28155,-0.05534,-7.66136967,-1.505878876,5.073594703 00936382_DHBD, COc1ccc(P(=NC[C@@H](Nc2c(Nc3ccc4cccnc4n3)c(=O)c(=O)c2=O)c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1,5,72.93486431,-0.27013,-0.03211,-7.350615482,-0.873758054,8.120069527 00936433_DHBD, COc1ccc(P(=NC[C@@H](Nc2c(Nc3cccc(C#Cc4ccccc4)n3)c(=S)c2=S)C(C)(C)C)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1,3,0.337692631,-0.25734,-0.01166,-7.002581676,-0.317284924,10.80196407 00937223_DHBD, COc1ccc([C@@H]2C(C#N)=C(N)S[C@H]2C(=O)NC(=O)NC(=O)CCCBr)cc1,0,53.90732076,-0.30243,0.00444,-8.229543702,0.120818616,12.91338226 00937564_DHBD, COc1ccc([C@@H]2C(C#N)=C(N)S[C@H]2C(=O)NC(=O)Nc2cc(C(C)(C)C)nn2-c2ccc(C)cc2)cc1,0,59.87437715,-0.29774,0.01589,-8.101922236,0.432389146,14.41498092 00937656_DHBD, COc1ccc([C@@H]2C(C#N)=C(N)S[C@H]2C(=O)NC(=O)Nc2ccc3c(C)cc(C)nc3n2)cc1,0,55.68612415,-0.29076,-0.01405,-7.911986664,-0.38232017,10.48852994 00937769_DHBD, COc1ccc([C@@H]2C(C#N)=C(N)S[C@H]2C(=O)NC(=S)N/C(=N/c2ccc(C)cc2)c2ccccc2)cc1,1,74.58205187,-0.29766,-0.01271,-8.099745324,-0.345856894,10.66426288 00937997_DHBD, COc1ccc([C@@H]2C(C#N)=C(N)S[C@H]2C(=O)NC(=S)N[C@@H](C(=O)N(C)Cc2ccccc2)C(C)(C)C)cc1,1,24.24909049,-0.28574,0.00403,-7.775385436,0.109661942,12.85961323 00938308_DHBD, COc1ccc([C@@H]2C(C#N)=C(N)S[C@H]2C(=O)NC(=S)Nc2nc3ccccc3s2)cc1,1,50.68152225,-0.29645,-0.01116,-8.06681953,-0.303679224,10.86753606 00938483_DHBD, COc1ccc([C@@H]2C(C#N)=C(N)S[C@H]2C(=O)NS(=O)(=O)NCCC[C@H](C)Nc2cc(OC)cc3cccnc23)cc1,6,26.01570705,-0.26245,0.00301,-7.14163193,0.081906314,12.72584636 00938772_DHBD, COc1ccc([C@@H]2C(C#N)=C(N)S[C@H]2C(=O)NS(=O)(=O)Nc2ccc(OC)c(Cl)c2)cc1,6,23.14803909,-0.30371,0.00461,-8.264374294,0.125444554,12.93567674 00939172_DHBD, COc1ccc([C@@H]2C(C#N)=C(N)S[C@H]2C(=O)Nc2c(NC(=O)c3ccc(F)cc3)c2=O)cc1,4,66.71635938,-0.29667,-0.00939,-8.072806038,-0.255515046,11.09966092 00939569_DHBD, COc1ccc([C@@H]2C(C#N)=C(N)S[C@H]2C(=O)Nc2c(NCCc3c[nH]cn3)c(=O)c(=O)c2=O)cc1,5,54.85724123,-0.30027,-0.04845,-8.170767078,-1.31839233,5.977176775 00941488_DHBD, COc1ccc([C@H]2C(C#N)=C(N)S[C@@H]2C(=O)NC(=O)Nc2c(C(C)C)cccc2C(C)C)cc1,0,49.05953427,-0.30247,0.00951,-8.230632158,0.258780414,13.57828228 00941931_DHBD, COc1ccc([C@H]2C(C#N)=C(N)S[C@@H]2C(=O)NC(=S)NCc2cccs2)cc1,1,41.00638454,-0.28788,-0.00074,-7.833617832,-0.020136436,12.23405641 00941969_DHBD, COc1ccc([C@H]2C(C#N)=C(N)S[C@@H]2C(=O)NC(=S)N[C@@H](c2ccccc2)[C@@H](N)c2ccccc2)cc1,1,62.31069963,-0.28813,0.01479,-7.840420682,0.402456606,14.27072253 00942178_DHBD, COc1ccc([C@H]2C(C#N)=C(N)S[C@@H]2C(=O)NC(=S)Nc2ccc3ccccc3c2-c2c(P(c3ccccc3)c3ccccc3)ccc3ccccc23)cc1,1,41.15890297,-0.27898,-0.01125,-7.591436372,-0.30612825,10.8557331 00942246_DHBD, COc1ccc([C@H]2C(C#N)=C(N)S[C@@H]2C(=O)NC(=S)Nc2nc(C)cc(C)n2)cc1,1,53.06493337,-0.2883,-0.00214,-7.84504662,-0.058232396,12.05045483 00942943_DHBD, COc1ccc([C@H]2C(C#N)=C(N)S[C@@H]2C(=O)Nc2c(NC(=O)COc3ccc(Cl)cc3)c2=O)cc1,4,1.958122701,-0.30078,-0.00737,-8.184644892,-0.200548018,11.36457177 00943335_DHBD, COc1ccc([C@H]2C(C#N)=C(N)S[C@@H]2C(=O)Nc2c(NC3c4ccccc4C=Cc4ccccc43)c2=O)cc1,4,1.120890305,-0.29406,-0.00438,-8.001784284,-0.119185932,11.75669229 00943437_DHBD, COc1ccc([C@H]2C(C#N)=C(N)S[C@@H]2C(=O)Nc2c(NCCCNC(=O)C(C)(C)C)c(=O)c2=O)cc1,2,29.00185128,-0.30472,-0.01238,-8.291857808,-0.336877132,10.7075404 00943549_DHBD, COc1ccc([C@H]2C(C#N)=C(N)S[C@@H]2C(=O)Nc2c(NCCc3ccccc3)c(=O)c2=O)cc1,2,12.84906439,-0.28842,-0.01234,-7.848311988,-0.335788676,10.71278616 00943910_DHBD, COc1ccc([C@H]2C(C#N)=C(N)S[C@@H]2C(=O)Nc2c(N[C@@H]3CCCC[C@H]3NC(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c(=S)c2=S)cc1,3,20.51726275,-0.29009,-0.03908,-7.893755026,-1.063421512,7.205995936 00944185_DHBD, COc1ccc([C@H]2C(C#N)=C(N)S[C@@H]2C(=O)Nc2c(Nc3c(-c4ccccc4)nc(-c4ccccc4)nc3-c3ccccc3)c(=O)c2=O)cc1,2,43.13975275,-0.29174,-0.02251,-7.938653836,-0.612528614,9.379051805 00944959_DHBD, COc1ccc([C@H]2C(C#N)=C(N)S[C@@H]2C(=O)Nc2c(Nc3nc(C)cc(=O)[nH]3)c2=O)cc1,4,27.2498032,-0.29863,-0.00342,-8.126140382,-0.093062988,11.88259052 00945098_DHBD, COc1ccc([C@H]2C(C#N)=C(N)S[C@@H]2C(=O)Nc2c(Nc3nonc3C)c(=S)c2=S)cc1,3,46.68380121,-0.29532,-0.05617,-8.036070648,-1.528464338,4.964745194 00945765_DHBD, COc1cccc(C(=O)NC(=S)NC(C)(C)C)c1,1,53.48484509,-0.29294,0.00816,-7.971307516,0.222045024,13.40123789 00945875_DHBD, COc1cccc(C(=O)NC(=S)NCc2ccc3oc(=O)ccc3c2)c1,1,29.02636218,-0.30071,-0.0179,-8.182740094,-0.48708406,9.983625586 00946030_DHBD, COc1cccc(C(=O)NC(=S)Nc2cc(C)[nH]n2)c1,1,43.93622391,-0.29363,0.00069,-7.990083382,0.018775866,12.42159231 00946096_DHBD, COc1cccc(C(=O)NC(=S)Nc2ccc(N3CCOCC3)cc2)c1,1,52.40591017,-0.26252,-0.00005,-7.143536728,-0.00136057,12.32454576 00946709_DHBD, COc1cccc(C(=O)NS(=O)(=O)Nc2cccc3cnccc23)c1,6,13.78673601,-0.302,-0.00359,-8.2178428,-0.097688926,11.86029604 00947016_DHBD, COc1cccc(C(=O)Nc2c(NC(=O)c3ccc(-c4ccc(Cl)cc4C(F)(F)F)o3)c(=O)c(=O)c2=O)c1,5,29.18619753,-0.31072,-0.05662,-8.455126208,-1.540709468,4.905730399 00947398_DHBD, COc1cccc(C(=O)Nc2c(NCCCn3ccnc3)c(=S)c2=S)c1,3,9.416028099,-0.2926,-0.04359,-7.96205564,-1.186144926,6.614536553 00947401_DHBD, COc1cccc(C(=O)Nc2c(NCCN(Cc3ccccn3)Cc3ccccn3)c(=O)c2=O)c1,2,18.91697239,-0.28858,-0.0049,-7.852665812,-0.13333586,11.68849742 00947979_DHBD, COc1cccc(C(=O)Nc2c(N[C@H](CC(C)C)NC(=O)OC(C)(C)C)c2=O)c1,4,18.99035835,-0.29251,0.00766,-7.959606614,0.208439324,13.3356659 00947992_DHBD, COc1cccc(C(=O)Nc2c(N[C@H](CCSC)P(=O)(Oc3ccccc3)Oc3ccccc3)c(=O)c(=O)c2=O)c1,5,74.95502509,-0.3054,-0.05114,-8.31036156,-1.391590996,5.624399449 00948743_DHBD, COc1cccc(C(=O)Nc2c(Nc3ccccc3/N=C/c3c4ccccc4cc4ccccc34)c2=O)c1,4,81.39265229,-0.27339,-0.02991,-7.439324646,-0.813892974,8.408586299 00948933_DHBD, COc1cccc(C(=O)Nc2c(Nc3nc4nc(N)ncc4cc3-c3c(Cl)cccc3Cl)c(=O)c2=O)c1,2,61.5212466,-0.29887,-0.02731,-8.132671118,-0.743143334,8.749560666 00949083_DHBD, COc1cccc([C@@H]2C(C#N)=C(N)S[C@H]2C(=O)NC(=O)NC(=O)c2cc(OC)c(OC)c(OC)c2)c1,0,58.48484689,-0.29966,0.00022,-8.154168124,0.005986508,12.35995464 00949584_DHBD, COc1cccc([C@@H]2C(C#N)=C(N)S[C@H]2C(=O)NC(=O)Nc2nonc2C)c1,0,43.49117762,-0.30998,-0.00374,-8.434989772,-0.101770636,11.84062445 00949778_DHBD, COc1cccc([C@@H]2C(C#N)=C(N)S[C@H]2C(=O)NC(=S)NC[C@]2(C)CCC[C@]3(C)c4ccc(C(C)C)cc4CCC32)c1,1,43.78921731,-0.29147,0.01623,-7.931306758,0.441641022,14.45956987 00949964_DHBD, COc1cccc([C@@H]2C(C#N)=C(N)S[C@H]2C(=O)NC(=S)Nc2cc(Cl)ccc2Cl)c1,1,45.37057538,-0.30053,-0.01655,-8.177842042,-0.45034867,10.16066997 00949996_DHBD, COc1cccc([C@@H]2C(C#N)=C(N)S[C@H]2C(=O)NC(=S)Nc2ccc(C(F)(F)F)cc2)c1,1,39.11699157,-0.30529,-0.01394,-8.307368306,-0.379326916,10.50295578 00950323_DHBD, COc1cccc([C@@H]2C(C#N)=C(N)S[C@H]2C(=O)NS(=O)(=O)NCN2CCCCC2)c1,6,72.94601642,-0.29426,0.02051,-8.007226564,0.558105814,15.02086614 00950357_DHBD, COc1cccc([C@@H]2C(C#N)=C(N)S[C@H]2C(=O)NS(=O)(=O)NCc2nccn2C)c1,6,0.802702511,-0.29984,0.01202,-8.159066176,0.327081028,13.90745368 00950446_DHBD, COc1cccc([C@@H]2C(C#N)=C(N)S[C@H]2C(=O)NS(=O)(=O)N[C@H](CCSC)P(=O)(Oc2ccccc2)Oc2ccccc2)c1,6,49.79490342,-0.30003,0.01107,-8.164236342,0.301230198,13.7828669 00950453_DHBD, COc1cccc([C@@H]2C(C#N)=C(N)S[C@H]2C(=O)NS(=O)(=O)N[C@H](Cc2ccccc2)C(=O)O)c1,6,41.40071329,-0.29765,0.01696,-8.09947321,0.461505344,14.55530498 00950490_DHBD, COc1cccc([C@@H]2C(C#N)=C(N)S[C@H]2C(=O)NS(=O)(=O)Nc2c(F)cccc2F)c1,6,5.387413802,-0.30656,0.00876,-8.341926784,0.238371864,13.47992429 00951633_DHBD, COc1cccc([C@@H]2C(C#N)=C(N)S[C@H]2C(=O)Nc2c(N[C@@H](C)c3ccc(Br)cc3)c(=O)c(=O)c2=O)c1,5,39.78226804,-0.309,-0.04767,-8.4083226,-1.297167438,6.079469085 00951746_DHBD, COc1cccc([C@@H]2C(C#N)=C(N)S[C@H]2C(=O)Nc2c(N[C@@H]3CCCC[C@H]3N)c(=O)c2=O)c1,2,23.88714086,-0.29662,-0.00387,-8.071445468,-0.105308118,11.82357573 00951798_DHBD, COc1cccc([C@@H]2C(C#N)=C(N)S[C@H]2C(=O)Nc2c(N[C@@H]3N(C)C(c4ccc(F)cc4)=NC3(C(F)(F)F)C(F)(F)F)c(=O)c2=O)c1,2,24.33018286,-0.30228,-0.00983,-8.225461992,-0.267488062,11.04195756 00951883_DHBD, COc1cccc([C@@H]2C(C#N)=C(N)S[C@H]2C(=O)Nc2c(N[C@H](C)c3nc4ccc(F)cc4s3)c(=S)c2=S)c1,3,22.85933029,-0.28333,-0.03177,-7.709805962,-0.864506178,8.164658483 00952354_DHBD, COc1cccc([C@@H]2C(C#N)=C(N)S[C@H]2C(=O)Nc2c(Nc3ccc(C)cc3C(=O)O)c(=O)c2=O)c1,2,57.28031981,-0.30058,-0.00853,-8.179202612,-0.232113242,11.21244475 00952480_DHBD, COc1cccc([C@@H]2C(C#N)=C(N)S[C@H]2C(=O)Nc2c(Nc3ccc([N+](=O)[O-])cc3)c2=O)c1,4,6.941074179,-0.30873,-0.0301,-8.400975522,-0.81906314,8.383668941 00952797_DHBD, COc1cccc([C@@H]2C(C#N)=C(N)S[C@H]2C(=O)Nc2c(Nc3nc(C)cs3)c(=O)c(=O)c2=O)c1,5,177.2314708,-0.24998,-0.03254,-6.802305772,-0.885458956,8.063677612 00952841_DHBD, COc1cccc([C@@H]2C(C#N)=C(N)S[C@H]2C(=O)Nc2c(Nc3nc4ccccc4s3)c(=O)c(=O)c2=O)c1,5,57.74289243,-0.30536,-0.0499,-8.309273104,-1.35784886,5.787017994 00953083_DHBD, COc1ccccc1C(=O)NS(=O)(=O)c1ccc(NC(=O)NCCCN2CCOCC2)cc1,0,24.64716481,-0.29575,0.00531,-8.04777155,0.144492534,13.02747753 00953534_DHBD, COc1ccccc1C(=O)NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2c(C)nn(-c3ccccc3)c2Cl)cc1,1,53.23665869,-0.30073,-0.01387,-8.183284322,-0.377422118,10.51213585 00954247_DHBD, COc1ccccc1C(=O)NS(=O)(=O)c1ccc(NS(=O)(=O)NS(=O)(=O)c2cnccc2Nc2cccc(C)c2)cc1,6,83.59297235,-0.30909,-0.0059,-8.410771626,-0.16054726,11.55735343 00954258_DHBD, COc1ccccc1C(=O)NS(=O)(=O)c1ccc(NS(=O)(=O)N[C@@H](C)c2cccc(Cl)c2)cc1,6,2.188098422,-0.32634,-0.00528,-8.880168276,-0.143676192,11.63866271 00954967_DHBD, COc1ccccc1C(=O)NS(=O)(=O)c1ccc(Nc2c(NC(C)=O)c(=S)c2=S)cc1,3,53.25054486,-0.29375,-0.03427,-7.99334875,-0.932534678,7.836798515 00955365_DHBD, COc1ccccc1C(=O)NS(=O)(=O)c1ccc(Nc2c(NCc3ccc(Cl)cc3)c(=O)c(=O)c2=O)cc1,5,44.68180438,-0.3026,-0.04791,-8.23416964,-1.303698174,6.047994528 00955473_DHBD, COc1ccccc1C(=O)NS(=O)(=O)c1ccc(Nc2c(N[C@@H](C)C(C)C)c(=O)c(=O)c2=O)cc1,5,56.55931882,-0.293,-0.0467,-7.9729402,-1.27077238,6.206678753 00955654_DHBD, COc1ccccc1C(=O)NS(=O)(=O)c1ccc(Nc2c(N[C@@H]3c4ccccc4C[C@@H]3O)c(=O)c2=O)cc1,2,9.736301679,-0.28436,-0.00303,-7.737833704,-0.082450542,11.93373668 00955739_DHBD, COc1ccccc1C(=O)NS(=O)(=O)c1ccc(Nc2c(N[C@H](CC(C)C)NC(=O)OC(C)(C)C)c(=S)c2=S)cc1,3,27.41482008,-0.2871,-0.03365,-7.81239294,-0.91566361,7.918107787 00955789_DHBD, COc1ccccc1C(=O)NS(=O)(=O)c1ccc(Nc2c(N[C@H](c3ccccc3)S(=O)(=O)c3ccc(C)cc3)c(=O)c(=O)c2=O)cc1,5,53.18122772,-0.30599,-0.05771,-8.326416286,-1.570369894,4.762783453 00956142_DHBD, COc1ccccc1C(=O)NS(=O)(=O)c1ccc(Nc2c(Nc3ccc(Br)cc3)c(=O)c2=O)cc1,2,23.74057756,-0.28872,-0.01418,-7.856475408,-0.385857652,10.47148122 00956190_DHBD, COc1ccccc1C(=O)NS(=O)(=O)c1ccc(Nc2c(Nc3ccc(C)c(Cl)c3)c(=O)c2=O)cc1,2,50.02708693,-0.28973,-0.01058,-7.883958922,-0.287896612,10.94359957 00956196_DHBD, COc1ccccc1C(=O)NS(=O)(=O)c1ccc(Nc2c(Nc3ccc(C)cc3C(=O)O)c2=O)cc1,4,0.783429108,-0.28337,-0.00695,-7.710894418,-0.18911923,11.41965225 00956308_DHBD, COc1ccccc1C(=O)NS(=O)(=O)c1ccc(Nc2c(Nc3ccc([N+](=O)[O-])cc3)c2=O)cc1,4,0.769075174,-0.29613,-0.03075,-8.058111882,-0.83675055,8.29842535 00956489_DHBD, COc1ccccc1C(=O)NS(=O)(=O)c1ccc(Nc2c(Nc3ccccc3/N=C/c3ccc([N+](=O)[O-])cc3)c(=O)c(=O)c2=O)cc1,5,56.51138144,-0.30182,-0.06564,-8.212944748,-1.786156296,3.722811634 00956654_DHBD, COc1ccccc1C(=O)NS(=O)(=O)c1ccc(Nc2c(Nc3nc4ccccc4s3)c(=O)c2=O)cc1,2,34.6982129,-0.29243,-0.0146,-7.957429702,-0.39728644,10.41640074 00956747_DHBD, COc1ccccc1C(=O)NS(=O)(=O)c1ccc(Nc2c(Nc3sc4nc(C)ccc4c3C(=O)N3CCC(N4CCC[C@]5(CCN(C(C)C)C5=O)C4)CC3)c(=S)c2=S)cc1,3,22.73777798,-0.28158,-0.04682,-7.662186012,-1.274037748,6.190941474 00956971_DHBD, COc1ccnc(NC(=O)NS(C)(=O)=O)n1,0,56.1883629,-0.32594,0.02672,-8.869283716,0.727088608,15.8352703 00957490_DHBD, COc1ccnc(NC(=S)NC[C@]23C[C@H]4C[C@H](C[C@H](C4)C2)C3)n1,1,51.29301014,-0.28337,0.02572,-7.710894418,0.699877208,15.70412631 00957730_DHBD, COc1ccnc(NC(=S)Nc2ccc(OC)c(OC)c2)n1,1,58.1562182,-0.26907,0.01446,-7.321771398,0.393476844,14.22744501 00957987_DHBD, COc1ccnc(NS(=O)(=O)NCCC2=CCCCC2)n1,6,57.57415488,-0.31863,0.02985,-8.670368382,0.81226029,16.24575098 00958034_DHBD, COc1ccnc(NS(=O)(=O)NC[C@@H]2CCCCC2=O)n1,6,93.05743389,-0.32072,0.03318,-8.727240208,0.902874252,16.68246046 00958116_DHBD, COc1ccnc(NS(=O)(=O)N[C@@H]2CCCC[C@H]2n2cncc2-c2ccccc2)n1,6,51.16902362,-0.27991,0.02204,-7.616742974,0.599739256,15.22151644 00958137_DHBD, COc1ccnc(NS(=O)(=O)N[C@H](C)C(C)(C)C)n1,6,49.18797075,-0.32285,0.0285,-8.78520049,0.7755249,16.06870659 00958432_DHBD, COc1ccnc(Nc2c(NC(=O)/C=C/c3ccccc3)c2=O)n1,4,52.82650594,-0.29548,-0.02982,-8.040424472,-0.811443948,8.420389258 00958576_DHBD, COc1ccnc(Nc2c(NC(=O)[C@H](C)Oc3ccc(Cl)cc3Cl)c2=O)n1,4,75.46812344,-0.30239,0.01881,-8.228455246,0.511846434,14.79792136 00958977_DHBD, COc1ccnc(Nc2c(NCCCNC(=O)C(C)(C)C)c(=O)c(=O)c2=O)n1,5,61.88613332,-0.28605,-0.02962,-7.78382097,-0.806001668,8.446618055 00959236_DHBD, COc1ccnc(Nc2c(NCc3cccs3)c2=O)n1,4,20.56348435,-0.28597,0.03192,-7.781644058,0.868587888,16.51721903 00959312_DHBD, COc1ccnc(Nc2c(N[C@@H](C)C(C)C)c2=O)n1,4,38.20751358,-0.28144,0.02878,-7.658376416,0.783144092,16.10542691 00959825_DHBD, COc1ccnc(Nc2c(Nc3cc(C(C)(C)C)nn3C)c(=O)c(=O)c2=O)n1,5,50.4869021,-0.3063,-0.04691,-8.33485182,-1.276486774,6.179138516 00960242_DHBD, COc1ccnc(Nc2c(Nc3cccc(CO)c3)c(=O)c2=O)n1,2,38.98278195,-0.28218,0.00169,-7.678512852,0.045987266,12.5527363 00960440_DHBD, COc1ccnc(Nc2c(Nc3nc(-c4ccccc4)n[nH]3)c2=O)n1,4,0.051358656,-0.29135,0.01731,-7.92804139,0.471029334,14.60120538 00960762_DHBD, COc1nc(C)nc(NC(=O)NCCCn2ccnc2)n1,0,48.61661064,-0.30215,0.02575,-8.22192451,0.70069355,15.70806063 00961425_DHBD, COc1nc(C)nc(NC(=S)N[C@@H]2CCCC[C@H]2n2cncc2-c2ccccc2)n1,1,29.03718931,-0.29699,0.00744,-8.081513686,0.202452816,13.30681422 00961451_DHBD, COc1nc(C)nc(NC(=S)N[C@H](C)c2cccc3ccccc23)n1,1,49.87165517,-0.28853,0.00102,-7.851305242,0.027755628,12.46486982 00961469_DHBD, COc1nc(C)nc(NC(=S)N[C@H]2CCCC[C@H]2NS(=O)C(C)(C)C)n1,1,60.75529529,-0.29225,0.00869,-7.95253165,0.236467066,13.47074421 00961581_DHBD, COc1nc(C)nc(NC(=S)Nc2ccc(N(C)C)cc2)n1,1,58.80410084,-0.25837,0.01142,-7.030609418,0.310754188,13.82876729 00961861_DHBD, COc1nc(C)nc(NS(=O)(=O)NCCN(Cc2ccccn2)Cc2ccccn2)n1,6,51.09922176,-0.28997,0.02108,-7.890489658,0.573616312,15.09561821 00963034_DHBD, COc1nc(C)nc(Nc2c(NCc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)c(=S)c2=S)n1,3,23.33921972,-0.28086,-0.0286,-7.642593804,-0.77824604,8.580384922 00963055_DHBD, COc1nc(C)nc(Nc2c(NCc3ccc(C(=O)c4ccc(C)cc4)cc3)c2=O)n1,4,24.23614179,-0.29301,-0.01234,-7.973212314,-0.335788676,10.71278616 00963837_DHBD, COc1nc(C)nc(Nc2c(Nc3ccc(Br)cn3)c(=O)c2=O)n1,2,49.17711818,-0.29894,-0.00581,-8.134575916,-0.158098234,11.56915639 00964579_DHBD, COc1nc(NC(=O)NCC(=O)O)nc(C(C)C)n1,0,33.62222603,-0.34371,0.02702,-9.352830294,0.735252028,15.87461349 00965121_DHBD, COc1nc(NC(=S)NC2c3ccccc3C=Cc3ccccc32)nc(C(C)C)n1,1,50.81633883,-0.28964,-0.00597,-7.881509896,-0.162452058,11.54817335 00965172_DHBD, COc1nc(NC(=S)NCCc2ccc(OC)c(OC)c2)nc(C(C)C)n1,1,41.75454335,-0.27917,0.0178,-7.596606538,0.48436292,14.66546593 00965253_DHBD, COc1nc(NC(=S)N[C@@H]2CCCC[C@@H]2N)nc(C(C)C)n1,1,47.06274189,-0.28815,0.01599,-7.84096491,0.435110286,14.42809531 00965504_DHBD, COc1nc(NC(=S)Nc2ccccc2SCc2ccccc2)nc(C(C)C)n1,1,58.47756582,-0.29474,-0.00134,-8.020288036,-0.036463276,12.15537001 00965647_DHBD, COc1nc(NS(=O)(=O)NC(C)(C)C)nc(C(C)C)n1,6,28.10848352,-0.34361,0.0254,-9.350109154,0.69116956,15.66216023 00966060_DHBD, COc1nc(NS(=O)(=O)Nc2nc(-c3ccccc3)n[nH]2)nc(C(C)C)n1,6,8.567377594,-0.31355,0.01328,-8.53213447,0.361367392,14.07269511 00967603_DHBD, COc1nc(Nc2c(Nc3cc(F)c(F)c(F)c3F)c2=O)nc(C(C)C)n1,4,42.23836015,-0.29805,0.00934,-8.11035777,0.254154476,13.5559878 00967715_DHBD, COc1nc(Nc2c(Nc3ccc(C(F)(F)F)cc3)c2=O)nc(C(C)C)n1,4,0.153702751,-0.29365,0.01088,-7.99062761,0.296060032,13.75794954 00967728_DHBD, COc1nc(Nc2c(Nc3ccc(C)cc3O)c(=O)c(=O)c2=O)nc(C(C)C)n1,5,50.43634486,-0.30512,-0.0421,-8.302742368,-1.14559994,6.809941094 00968535_DHBD, CP(C)(=O)CCCNC(=O)Nc1ccc(I)cc1,0,28.26705972,-0.29257,0.03561,-7.961239298,0.968997954,17.00114034 00968568_DHBD, CP(C)(=O)CCCNC(=O)Nc1cccc2cccnc12,0,10.87299014,-0.2886,-0.00668,-7.85321004,-0.181772152,11.45506112 00968955_DHBD, CP(C)(=O)CCCNS(=O)(=O)NC(=O)/C=C/c1ccccc1,6,82.28699088,-0.31854,-0.02102,-8.667919356,-0.571983628,9.574456346 00969046_DHBD, CP(C)(=O)CCCNS(=O)(=O)NCCCN1CCCC1=O,6,76.83822604,-0.31471,0.07861,-8.563699694,2.139088154,22.6403318 00969180_DHBD, CP(C)(=O)CCCNS(=O)(=O)Nc1ccc(C(=C(C#N)C#N)C(=C(C#N)C#N)c2ccccc2)cc1,6,14.79555419,-0.3148,-0.06096,-8.56614872,-1.658806944,4.336565495 00969194_DHBD, CP(C)(=O)CCCNS(=O)(=O)Nc1ccc(F)cc1,6,66.93741804,-0.31504,0.03853,-8.572679456,1.048455242,17.38408079 00969591_DHBD, CP(C)(=O)CCCNc1c(NC=C(c2ccc(F)cc2)c2ccc(F)cc2)c(=O)c1=O,2,24.65837756,-0.2706,0.00702,-7.36340484,0.191024028,13.25173375 00969793_DHBD, CP(C)(=O)CCCNc1c(NC[C@@H]2CCCO2)c1=O,4,47.1453751,-0.27908,0.07572,-7.594157512,2.060447208,22.26132567 00970023_DHBD, CP(C)(=O)CCCNc1c(N[N+](=O)[O-])c(=O)c1=O,2,42.18542888,-0.3251,-0.03186,-8.84642614,-0.866955204,8.152855524 00970278_DHBD, CP(C)(=O)CCCNc1c(Nc2ccc(O)cc2)c(=O)c(=O)c1=O,5,42.00643035,-0.27865,-0.02437,-7.58245661,-0.663141818,9.135123988 00970860_DHBD, CS(=O)(=O)NC(=O)Nc1ccc2cc3ccccc3cc2c1,0,12.33755453,-0.26819,-0.01665,-7.297825366,-0.45306981,10.14755557 00971161_DHBD, CS(=O)(=O)NC(=S)Nc1ccc(C(=O)O)cc1,1,36.25146448,-0.31691,-0.01674,-8.623564774,-0.455518836,10.13575261 00971381_DHBD, CS(=O)(=O)NS(=O)(=O)NCS(=O)(=O)O,6,71.24132455,-0.38768,0.05872,-10.54931555,1.597853408,20.03187789 00971475_DHBD, CS(=O)(=O)NS(=O)(=O)Nc1cc([N+](=O)[O-])ccc1Cl,6,70.34586972,-0.35507,-0.03879,-9.661951798,-1.055530206,7.244027692 00971904_DHBD, CS(=O)(=O)Nc1c(NC=O)c(=O)c(=O)c1=O,5,54.06464252,-0.33867,-0.06371,-9.215684838,-1.733638294,3.97591953 00973263_DHBD, CS(=O)(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(-c3ccc(Cl)cc3C(F)(F)F)o2)cc1Oc1ccccc1,1,39.99095809,-0.30028,-0.03129,-8.171039192,-0.851444706,8.227607597 00973653_DHBD, CS(=O)(=O)Nc1ccc(NS(=O)(=O)NCCCl)cc1Oc1ccccc1,6,13.2645279,-0.31526,0.01504,-8.578665964,0.409259456,14.30350853 00974047_DHBD, CS(=O)(=O)Nc1ccc(Nc2c(NC(=O)c3ccc(Cl)cc3)c(=S)c2=S)cc1Oc1ccccc1,3,53.08846047,-0.2926,-0.04232,-7.96205564,-1.151586448,6.781089417 00974396_DHBD, CS(=O)(=O)Nc1ccc(Nc2c(NC[C@@H]3C[C@@H]4C[C@H]3[C@H]3[C@H]5C=C[C@H](C5)[C@@H]43)c2=O)cc1Oc1ccccc1,4,15.76244677,-0.27251,0.03458,-7.415378614,0.940970212,16.86606204 00974478_DHBD, CS(=O)(=O)Nc1ccc(Nc2c(NS(C)(=O)=O)c(=O)c2=O)cc1Oc1ccccc1,2,31.16739612,-0.30893,-0.00704,-8.406417802,-0.191568256,11.40784929 00974704_DHBD, CS(=O)(=O)Nc1ccc(Nc2c(Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2=O)cc1Oc1ccccc1,4,46.62665991,-0.28022,0.00082,-7.625178508,0.022313348,12.43864103 00974882_DHBD, CS(=O)(=O)Nc1ccc(Nc2c(Nc3ccc(OC(F)(F)F)cc3)c(=O)c2=O)cc1Oc1ccccc1,2,47.9668557,-0.28935,-0.00538,-7.87361859,-0.146397332,11.62554831 00974916_DHBD, CS(=O)(=O)Nc1ccc(Nc2c(Nc3ccc4c(c3)CC[C@@]43OC(=O)NC3=O)c2=O)cc1Oc1ccccc1,4,0.162444685,-0.2809,0.01794,-7.64368226,0.488172516,14.68382609 00974946_DHBD, CS(=O)(=O)Nc1ccc(Nc2c(Nc3cccc(/N=N/c4cc(C(=O)N5CCCC5)cc(C(=O)N5CCCC5)c4)c3)c(=O)c2=O)cc1Oc1ccccc1,2,20.38671837,-0.28107,-0.0436,-7.648308198,-1.18641704,6.613225113 00975038_DHBD, CS(=O)(=O)Nc1ccc(Nc2c(Nc3ccccc3C#Cc3ccccc3/C([O-])=C/C(=O)c3ccccc3)c(=O)c2=O)cc1Oc1ccccc1,2,39.06591288,-0.27497,-0.01962,-7.482318658,-0.533887668,9.758057928 00975097_DHBD, CS(=O)(=O)Nc1ccc(Nc2c(Nc3nc(-c4ccc(Cl)c(Cl)c4Cl)c(-n4cncn4)s3)c(=O)c(=O)c2=O)cc1Oc1ccccc1,5,74.13681903,-0.29927,-0.06039,-8.143555678,-1.643296446,4.411317567 00975312_DHBD, CS(=O)(=O)ON[C@@H](c1ccccc1)[C@@H](NC(=O)NCCc1c[nH]cn1)c1ccccc1,0,21.3720562,-0.30573,0.03166,-8.319341322,0.861512924,16.48312159 00975337_DHBD, CS(=O)(=O)ON[C@@H](c1ccccc1)[C@@H](NC(=O)NCc1ccc2c(c1)OCO2)c1ccccc1,0,4.994342867,-0.28746,0.03142,-7.822189044,0.854982188,16.45164704 00975483_DHBD, CS(=O)(=O)ON[C@@H](c1ccccc1)[C@@H](NC(=O)Nc1ccccc1/N=C/c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccccc1,0,19.72979127,-0.30023,-0.07846,-8.169678622,-2.135006444,2.041545718 00975492_DHBD, CS(=O)(=O)ON[C@@H](c1ccccc1)[C@@H](NC(=O)Nc1ccccc1N)c1ccccc1,0,39.20361287,-0.2787,0.02919,-7.58381718,0.794300766,16.15919595 00975658_DHBD, CS(=O)(=O)ON[C@@H](c1ccccc1)[C@@H](NC(=S)NCc1c(F)c(F)c(F)c(F)c1F)c1ccccc1,1,11.77142836,-0.28728,0.0261,-7.817290992,0.71021754,15.75396103 00975706_DHBD, CS(=O)(=O)ON[C@@H](c1ccccc1)[C@@H](NC(=S)N[C@H]1OC[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1,1,2.096766447,-0.28771,0.03381,-7.828991894,0.920017434,16.76508117 00975828_DHBD, CS(=O)(=O)ON[C@@H](c1ccccc1)[C@@H](NC(=S)Nc1nc(-c2ccc(Br)cc2)cs1)c1ccccc1,1,1.007640735,-0.29144,0.00368,-7.930490416,0.100137952,12.81371283 00975909_DHBD, CS(=O)(=O)ON[C@@H](c1ccccc1)[C@@H](NS(=O)(=O)NC(=O)c1ccccc1Cl)c1ccccc1,6,38.16958632,-0.32522,0.01588,-8.849691508,0.432117032,14.41366948 00975913_DHBD, CS(=O)(=O)ON[C@@H](c1ccccc1)[C@@H](NS(=O)(=O)NC(=O)c1ccco1)c1ccccc1,6,131.0034614,-0.32714,0.01059,-8.901937396,0.288168726,13.71991778 00976004_DHBD, CS(=O)(=O)ON[C@@H](c1ccccc1)[C@@H](NS(=O)(=O)N[C@@H](CO)C(=O)O)c1ccccc1,6,2.898977572,-0.32345,0.03858,-8.80152733,1.049815812,17.39063799 00976019_DHBD, CS(=O)(=O)ON[C@@H](c1ccccc1)[C@@H](NS(=O)(=O)N[C@@H]1CCCC[C@H]1P(c1ccccc1)c1ccccc1)c1ccccc1,6,4.909814106,-0.30604,0.02348,-8.327776856,0.638923672,15.41036378 00976092_DHBD, CS(=O)(=O)ON[C@@H](c1ccccc1)[C@@H](NS(=O)(=O)Nc1ccc(Cl)cn1)c1ccccc1,6,8.972107767,-0.31198,0.01978,-8.489412572,0.538241492,14.92513103 00976331_DHBD, CS(=O)(=O)ON[C@@H](c1ccccc1)[C@@H](Nc1c(NC(=O)c2ccc(Br)cc2)c(=O)c1=O)c1ccccc1,2,29.3357642,-0.30163,-0.01614,-8.207774582,-0.439191996,10.214439 00976382_DHBD, CS(=O)(=O)ON[C@@H](c1ccccc1)[C@@H](Nc1c(NC(=O)c2cccc([N+](=O)[O-])c2)c(=O)c(=O)c1=O)c1ccccc1,5,59.10400355,-0.31677,-0.05808,-8.619755178,-1.580438112,4.714260178 00976493_DHBD, CS(=O)(=O)ON[C@@H](c1ccccc1)[C@@H](Nc1c(NC=C(c2ccc(F)cc2)c2ccc(F)cc2)c1=O)c1ccccc1,4,25.88544732,-0.26836,0.02036,-7.302451304,0.554024104,15.00119454 00976709_DHBD, CS(=O)(=O)ON[C@@H](c1ccccc1)[C@@H](Nc1c(NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1=O)c1ccccc1,4,1.121644418,-0.29108,0.00139,-7.920694312,0.037823846,12.5133931 00977079_DHBD, CS(=O)(=O)ON[C@@H](c1ccccc1)[C@@H](Nc1c(Nc2ccc(Br)cn2)c(=O)c1=O)c1ccccc1,2,41.23344698,-0.29127,-0.00016,-7.925864478,-0.004353824,12.31011992 00977283_DHBD, CS(=O)(=O)ON[C@@H](c1ccccc1)[C@@H](Nc1c(Nc2ccccc2)c(=O)c1=O)c1ccccc1,2,41.75215483,-0.28438,0.01295,-7.738377932,0.35238763,14.02941759 00977904_DHBD, CS/C(NCc1ccccc1)=C(\C#N)C(=O)NC(=O)Nc1ccc(N=O)cn1,0,63.05489061,-0.31406,-0.04893,-8.546012284,-1.331453802,5.914227661 00978011_DHBD, CS/C(NCc1ccccc1)=C(\C#N)C(=O)NC(=O)Nc1ncccc1C,0,62.17532569,-0.30847,-0.00987,-8.393900558,-0.268576518,11.0367118 00978231_DHBD, CS/C(NCc1ccccc1)=C(\C#N)C(=O)NC(=S)NP(=O)(N(C)C=O)N(CCCl)CCCl,1,45.81581512,-0.3067,-0.01693,-8.34573638,-0.460689002,10.11083525 00978266_DHBD, CS/C(NCc1ccccc1)=C(\C#N)C(=O)NC(=S)N[C@@H](c1ccccc1)[C@@H](N)c1ccccc1,1,48.36639599,-0.28121,-0.00719,-7.652117794,-0.195649966,11.38817769 00978513_DHBD, CS/C(NCc1ccccc1)=C(\C#N)C(=O)NC(=S)Nc1ccccc1Nc1cccc2cccnc12,1,39.57874684,-0.26385,-0.00718,-7.17972789,-0.195377852,11.38948913 00978787_DHBD, CS/C(NCc1ccccc1)=C(\C#N)C(=O)NS(=O)(=O)N[C@@H](C)c1cccc(Cl)c1,6,36.14129122,-0.31413,-0.00524,-8.547917082,-0.142587736,11.64390846 00978792_DHBD, CS/C(NCc1ccccc1)=C(\C#N)C(=O)NS(=O)(=O)N[C@@H](CP(c1ccccc1)c1ccccc1)[C@@H](C)O[Si](C)(C)C,6,18.7552928,-0.29241,-0.0002,-7.956885474,-0.00544228,12.30487416 00978811_DHBD, CS/C(NCc1ccccc1)=C(\C#N)C(=O)NS(=O)(=O)N[C@@H]1CCCC[C@H]1N(C)CCO,6,34.51597875,-0.29199,-0.00317,-7.945456686,-0.086260138,11.91537652 00979536_DHBD, CS/C(NCc1ccccc1)=C(\C#N)C(=O)Nc1c(NC2(C3CC3)CC2)c(=S)c1=S,3,22.81067938,-0.27682,-0.02716,-7.532659748,-0.739061624,8.769232264 00979888_DHBD, CS/C(NCc1ccccc1)=C(\C#N)C(=O)Nc1c(NCc2ccc3c(c2)OCO3)c(=S)c1=S,3,18.67475966,-0.28562,-0.03315,-7.772120068,-0.90205791,7.98367978 00980453_DHBD, CS/C(NCc1ccccc1)=C(\C#N)C(=O)Nc1c(Nc2cc(C#N)nn2-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1=O,4,14.23954985,-0.31407,-0.01944,-8.546284398,-0.528989616,9.781663846 00980792_DHBD, CS/C(NCc1ccccc1)=C(\C#N)C(=O)Nc1c(Nc2ccc(S(N)(=O)=O)cc2Br)c(=S)c1=S,3,43.42251981,-0.28689,-0.03234,-7.806678546,-0.880016676,8.08990641 00981625_DHBD, CSCCCNC(=O)Nc1ccc(-c2nc(CS(C)(=O)=O)cc(N3CCOC[C@@H]3C)n2)cc1,0,28.55344955,-0.2834,0.00977,-7.71171076,0.265855378,13.61237971 00981682_DHBD, CSCCCNC(=O)Nc1ccc2cccnc2c1O,0,22.33726214,-0.27533,0.00098,-7.492114762,0.026667172,12.45962407 00982034_DHBD, CSCCCNC(=S)N[C@@H]1CCCC[C@H]1N1C(=O)c2cccc3cccc(c23)C1=O,1,15.00838414,-0.28332,-0.03343,-7.709533848,-0.909677102,7.946959464 00982625_DHBD, CSCCCNS(=O)(=O)N[C@H]1CCCc2ccccc21,6,44.15767076,-0.3046,0.04655,-8.28859244,1.26669067,18.43585556 00982892_DHBD, CSCCCNc1c(NC(=O)C(C)(C)C)c(=O)c1=O,2,38.65189195,-0.29933,0.00831,-8.145188362,0.226126734,13.42090949 00983121_DHBD, CSCCCNc1c(NC(=O)c2ccc(F)cc2)c(=S)c1=S,3,28.1003356,-0.28393,-0.0354,-7.726132802,-0.96328356,7.688605809 00983143_DHBD, CSCCCNc1c(NC(=O)c2cccc(F)c2)c(=O)c(=O)c1=O,5,67.133138,-0.30762,-0.05236,-8.370770868,-1.424788904,5.464403785 00983344_DHBD, CSCCCNc1c(NCC(=O)NCC(=O)O)c(=O)c1=O,2,30.89579844,-0.29315,0.01963,-7.97702191,0.534159782,14.90545943 00983548_DHBD, CSCCCNc1c(NCN2CCOCC2)c(=O)c1=O,2,10.88469619,-0.28288,0.0358,-7.697560832,0.97416812,17.0260577 00983577_DHBD, CSCCCNc1c(NC[C@@H]2CCCN2)c(=S)c1=S,3,4.260520956,-0.27313,-0.00933,-7.432249682,-0.253882362,11.10752956 00983604_DHBD, CSCCCNc1c(NC[C@]23C[C@H]4C[C@H](C[C@H](C4)C2)C3)c(=O)c1=O,2,25.46712717,-0.27701,0.03807,-7.537829914,1.035937998,17.32375455 00983658_DHBD, CSCCCNc1c(NCc2ccc3ccc4cccc5ccc2c3c45)c1=O,4,29.68920343,-0.26875,-0.01295,-7.31306375,-0.35238763,10.63278832 00984241_DHBD, CSCCCNc1c(Nc2cc(C(C)(C)C)cc3c2O[C@](C(=O)Nc2ccccn2)(c2ccccc2)CC3)c(=S)c1=S,3,17.16803902,-0.2668,-0.0047,-7.26000152,-0.12789358,11.71472622 00984545_DHBD, CSCCCNc1c(Nc2ccc(O)cc2)c(=S)c1=S,3,11.23373801,-0.27181,-0.01366,-7.396330634,-0.371707724,10.53967609 00984680_DHBD, CSCCCNc1c(Nc2cccc(SC)c2)c(=O)c1=O,2,18.0459812,-0.28555,0.0087,-7.77021527,0.23673918,13.47205565 00985183_DHBD, CSCC[C@@H](NC(=O)NC(=O)c1ccoc1)C(=O)O,0,29.29099769,-0.3027,0.01699,-8.23689078,0.462321686,14.5592393 00985241_DHBD, CSCC[C@@H](NC(=O)NC1CCCCC1)C(=O)O,0,37.43997125,-0.30599,0.05857,-8.326416286,1.593771698,20.01220629 00985311_DHBD, CSCC[C@@H](NC(=O)NCCN)C(=O)O,0,27.96868349,-0.30659,0.05613,-8.342743126,1.527375882,19.69221496 00985671_DHBD, CSCC[C@@H](NC(=O)Nc1c(Cl)cccc1Cl)P(=O)(Oc1ccccc1)Oc1ccccc1,0,52.26926386,-0.29812,0.02841,-8.112262568,0.773075874,16.05690364 00986008_DHBD, CSCC[C@@H](NC(=O)Nc1nc(-c2ccc(Cl)c(Cl)c2Cl)c(-n2cncn2)s1)C(=O)O,0,12.59016632,-0.30603,0.00537,-8.327504742,0.146125218,13.03534617 00986302_DHBD, CSCC[C@@H](NC(=S)NC(c1ccccc1)(c1ccccc1)[C@@H]1CCCN1Cc1ccccc1)C(=O)O,1,13.6448143,-0.27456,0.04131,-7.471161984,1.124102934,17.74866107 00986602_DHBD, CSCC[C@@H](NC(=S)N[C@@H]1CCCC[C@H]1n1c(C)ccc1-c1ccccc1)C(=O)O,1,12.4931168,-0.27233,0.03795,-7.410480562,1.03267263,17.30801727 00987103_DHBD, CSCC[C@@H](NC(=S)Nc1nc(C)cs1)C(=O)O,1,29.12609445,-0.2925,0.01174,-7.9593345,0.319461836,13.87073337 00987155_DHBD, CSCC[C@@H](NC(=S)Nc1nonc1-c1ccc(Cl)cc1)C(=O)O,1,52.42837511,-0.30849,-0.00207,-8.394444786,-0.056327598,12.0596349 00987547_DHBD, CSCC[C@@H](NS(=O)(=O)NCc1cc(C)cc(C(=O)c2ccccc2)c1)C(=O)O,6,43.09498064,-0.29563,-0.02542,-8.044506182,-0.691713788,8.997422802 00988258_DHBD, CSCC[C@@H](Nc1c(N/C(N)=N/S(=O)(=O)c2ccc(C)cc2)c(=O)c1=O)C(=O)O,2,9.725025138,-0.31665,-0.01168,-8.61648981,-0.317829152,10.79934119 00988628_DHBD, CSCC[C@@H](Nc1c(NC(=O)c2c(C)cc(C)cc2C)c(=S)c1=S)C(=O)O,3,7.334030574,-0.28396,-0.0284,-7.726949144,-0.77280376,8.60661372 00988754_DHBD, CSCC[C@@H](Nc1c(NC(=O)c2ccc(Cl)nc2)c(=O)c1=O)C(=O)O,2,1.801546402,-0.30829,-0.03369,-8.389002506,-0.916752066,7.912862027 00988837_DHBD, CSCC[C@@H](Nc1c(NC(=O)c2cccc3ccccc23)c(=S)c1=S)P(=O)(Oc1ccccc1)Oc1ccccc1,3,17.19554193,-0.28719,-0.03553,-7.814841966,-0.966821042,7.671557091 00989040_DHBD, CSCC[C@@H](Nc1c(NC(CO)CO)c(=O)c(=O)c1=O)C(=O)O,5,32.94376708,-0.30195,-0.0381,-8.21648223,-1.03675434,7.334517043 00989156_DHBD, CSCC[C@@H](Nc1c(NC2CCN(Cc3ccccc3)CC2)c(=S)c1=S)C(=O)O,3,12.77274315,-0.27403,-0.01103,-7.456739942,-0.300141742,10.88458478 00989176_DHBD, CSCC[C@@H](Nc1c(NC=C(C=O)c2ccccc2)c(=O)c(=O)c1=O)C(=O)O,5,26.86917323,-0.2944,-0.06319,-8.01103616,-1.719488366,4.044114403 00989288_DHBD, CSCC[C@@H](Nc1c(NCCC(C)C)c(=O)c(=O)c1=O)C(=O)O,5,41.74607447,-0.2941,-0.03118,-8.00287274,-0.848451452,8.242033435 00989517_DHBD, CSCC[C@@H](Nc1c(NCCSCc2ccccn2)c(=S)c1=S)P(=O)(Oc1ccccc1)Oc1ccccc1,3,14.21492901,-0.27059,-0.00629,-7.363132726,-0.171159706,11.50620728 00989696_DHBD, CSCC[C@@H](Nc1c(NC[C@@]2(O)[C@H]([C@@H]3COC(C)(C)O3)O[C@H]3OC(C)(C)O[C@H]32)c(=O)c(=O)c1=O)C(=O)O,5,43.35469751,-0.29056,-0.02943,-7.906544384,-0.800831502,8.471535413 00990010_DHBD, CSCC[C@@H](Nc1c(N[C@@H](C(C)C)P(=O)(Oc2ccccc2)Oc2ccccc2)c(=O)c1=O)C(=O)O,2,17.95410169,-0.29791,0.01785,-8.106548174,0.48572349,14.67202313 00990362_DHBD, CSCC[C@@H](Nc1c(N[C@@H]2[C@@H](CC3CCCCC3)[C@H]3CC[C@]2(C)C3(C)C)c(=O)c1=O)C(=O)O,2,12.82502798,-0.27975,0.03072,-7.61238915,0.835934208,16.35984625 00990374_DHBD, CSCC[C@@H](Nc1c(N[C@@H]2c3ccccc3C[C@@H]2O)c1=O)C(=O)O,4,12.86309129,-0.28162,0.04405,-7.663274468,1.19866217,18.1079956 00990402_DHBD, CSCC[C@@H](Nc1c(N[C@H](C(=O)N(CC(C)C)CC(C)C)C(C)(C)C)c(=O)c1=O)C(=O)O,2,18.18877899,-0.27954,0.03375,-7.606674756,0.91838475,16.75721253 00990449_DHBD, CSCC[C@@H](Nc1c(N[C@H](C(=O)N[C@]23C[C@H]4C[C@H](C[C@H](C4)C2)C3)C(C)(C)C)c(=O)c(=O)c1=O)P(=O)(Oc1ccccc1)Oc1ccccc1,5,29.49639103,-0.29391,-0.03482,-7.997702574,-0.947500948,7.764669322 00990573_DHBD, CSCC[C@@H](Nc1c(N[C@H](CN(C)C)C(C)C)c(=O)c(=O)c1=O)P(=O)(Oc1ccccc1)Oc1ccccc1,5,41.52213126,-0.27625,-0.03443,-7.51714925,-0.936888502,7.815815477 00991456_DHBD, CSCC[C@@H](Nc1c(Nc2ccc(C/C=N\OC(C)(C)C)cc2)c(=S)c1=S)C(=O)O,3,16.96028146,-0.28283,-0.03475,-7.696200262,-0.94559615,7.773849401 00991680_DHBD, CSCC[C@@H](Nc1c(Nc2ccc3c(C)cc(C)nc3n2)c(=S)c1=S)C(=O)O,3,30.09691664,-0.27824,-0.03393,-7.571299936,-0.923282802,7.88138747 00992281_DHBD, CSCC[C@@H](Nc1c(Nc2nc(C)cc(=O)[nH]2)c(=S)c1=S)P(=O)(Oc1ccccc1)Oc1ccccc1,3,4.458395033,-0.28865,-0.041,-7.85457061,-1.1156674,6.95419948 00992320_DHBD, CSCC[C@@H](Nc1c(Nc2nc(ON=C(C)C)nc(N(C)C)n2)c(=S)c1=S)C(=O)O,3,33.8523012,-0.28151,-0.02852,-7.660281214,-0.776069128,8.590876441 00992345_DHBD, CSCC[C@@H](Nc1c(Nc2nc3ccccc3[nH]2)c(=S)c1=S)P(=O)(Oc1ccccc1)Oc1ccccc1,3,13.11390631,-0.27561,-0.03424,-7.499733954,-0.931718336,7.840732834 00992713_DHBD, CSc1cccc(NC(=O)NC[C@@H](C)O)c1,0,31.97779777,-0.28095,0.05356,-7.64504283,1.457442584,19.35517492 00992732_DHBD, CSc1cccc(NC(=O)NCc2ccc(Br)cc2)c1,0,26.23062528,-0.27962,0.03138,-7.608851668,0.853893732,16.44640128 00992958_DHBD, CSc1cccc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)c1,0,24.85525285,-0.28923,0.03053,-7.870353222,0.830764042,16.33492889 00993451_DHBD, CSc1cccc(NC(=S)Nc2ccc(-c3cc(C)c4c(c3C)/C(=C3/c5c(C)c(-c6ccc(Nc7cc(N(C)C)ccn7)cc6)cc(C)c5C[C@H]3C)[C@H](C)C4)cc2)c1,1,46.58494135,-0.25069,0.01394,-6.821625866,0.379326916,14.15925014 00994571_DHBD, CSc1cccc(Nc2c(NC(c3ccccc3)(c3ccccc3)[C@@H]3OC(C)(C)O[C@H]3C(c3ccccc3)c3ccccc3)c(=S)c2=S)c1,3,46.33072358,-0.27706,-0.01428,-7.539190484,-0.388578792,10.45836682 00994699_DHBD, CSc1cccc(Nc2c(NCCCN3CCCC3=O)c(=S)c2=S)c1,3,12.75389113,-0.27227,-0.02015,-7.408847878,-0.54830971,9.688551615 00995498_DHBD, CSc1cccc(Nc2c(Nc3cc(C#N)nn3-c3ccc(C)cc3)c(=O)c2=O)c1,2,49.39827102,-0.29195,-0.0078,-7.94436823,-0.21224892,11.30817986 00995568_DHBD, CSc1cccc(Nc2c(Nc3cc(C)ccc3O)c2=O)c1,4,6.488779062,-0.27377,0.0378,-7.449664978,1.02859092,17.28834568 00995619_DHBD, CSc1cccc(Nc2c(Nc3cc(F)cc(F)c3Cl)c(=S)c2=S)c1,3,40.29915076,-0.27897,-0.02351,-7.591164258,-0.639740014,9.247907817 00995674_DHBD, CSc1cccc(Nc2c(Nc3ccc(Br)c(C(F)(F)F)c3)c(=O)c2=O)c1,2,0.313496351,-0.287,-0.01218,-7.8096718,-0.331434852,10.73376919 00995768_DHBD, CSc1cccc(Nc2c(Nc3ccc(Cl)cn3)c2=O)c1,4,52.36755352,-0.27678,0.0129,-7.531571292,0.35102706,14.02286039 00995927_DHBD, CSc1cccc(Nc2c(Nc3cccc(C)c3N3C(=O)CC(c4ccccc4)(c4ccccc4)C3=O)c(=S)c2=S)c1,3,14.7660696,-0.26622,-0.01762,-7.244218908,-0.479464868,10.0203459 00996109_DHBD, CSc1cccc(Nc2c(Nc3cccs3)c(=O)c(=O)c2=O)c1,5,54.05842786,-0.28157,-0.04221,-7.661913898,-1.148593194,6.795515256 00996152_DHBD, CSc1cccc(Nc2c(Nc3nc(C)cc(-c4ccccc4)n3)c2=O)c1,4,50.08611527,-0.27777,-0.00773,-7.558510578,-0.210344122,11.31735994 00996178_DHBD, CSc1cccc(Nc2c(Nc3nc4c(C)cccc4s3)c(=O)c2=O)c1,2,49.76520436,-0.28372,-0.00261,-7.720418408,-0.071021754,11.98881715 00996260_DHBD, CSc1cccc(Nc2c(Nc3nnc(C(F)(F)F)s3)c2=O)c1,4,14.29730656,-0.29113,-0.01297,-7.922054882,-0.352931858,10.63016544 00996268_DHBD, CSc1cccc(Nc2c(Nc3nonc3-c3ccc(Cl)cc3)c2=O)c1,4,49.74109414,-0.28706,-0.01122,-7.811304484,-0.305311908,10.85966742 00996768_DHBD, C[C@@H](NC(=O)NC(C)(C)/C(=N/NC(=O)c1ccccc1O)N(C)c1ccccc1)P(=O)(Oc1ccccc1)Oc1ccccc1,0,16.12617777,-0.25742,0.00557,-7.004758588,0.151567498,13.06157497 00996841_DHBD, C[C@@H](NC(=O)NC(c1ccccc1)(c1ccccc1)[C@@H]1OC(C)(C)O[C@H]1C(c1ccccc1)c1ccccc1)C(=O)O,0,4.136318037,-0.30762,0.04181,-8.370770868,1.137708634,17.81423307 00997370_DHBD, C[C@@H](NC(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cccc2ccccc12,0,34.18101335,-0.29236,0.00359,-7.955524904,0.097688926,12.80190987 00997491_DHBD, C[C@@H](NC(=O)NS(=O)(=O)c1ncccc1OCC(F)(F)F)C(=O)O,0,31.2284269,-0.3404,0.00417,-9.26276056,0.113471538,12.87797338 00998083_DHBD, C[C@@H](NC(=O)Nc1cc(-c2ccccn2)[nH]n1)C(C)(C)C,0,39.56111633,-0.29719,0.00838,-8.086955966,0.228031532,13.43008957 00998307_DHBD, C[C@@H](NC(=O)Nc1ccc(C#N)cc1)C(C)(C)C,0,9.931591306,-0.30724,0.01244,-8.360430536,0.338509816,13.96253416 00998796_DHBD, C[C@@H](NC(=O)Nc1ccccc1B1OC(C)(C)C(C)(C)O1)C(c1ccccc1)(c1ccccc1)c1ccccc1,0,29.23760608,-0.28529,0.03123,-7.763140306,0.849812022,16.42672968 00998918_DHBD, C[C@@H](NC(=O)Nc1cccs1)c1cccc2ccccc12,0,23.03900491,-0.28141,0.01246,-7.657560074,0.339054044,13.96515704 00999001_DHBD, C[C@@H](NC(=O)Nc1nc2nc(N)ncc2cc1-c1c(Cl)cccc1Cl)P(=O)(Oc1ccccc1)Oc1ccccc1,0,39.69148098,-0.29476,-0.00828,-8.020832264,-0.225310392,11.24523074 00999422_DHBD, C[C@@H](NC(=S)NC(=O)c1ccc2ccccc2c1)c1cccc2ccccc12,1,43.33020972,-0.28859,-0.00966,-7.852937926,-0.262862124,11.06425204 00999515_DHBD, C[C@@H](NC(=S)NC(=O)c1cn(C)nc1C(F)F)C(C)(C)C,1,46.83390006,-0.29549,0.00803,-8.040696586,0.218507542,13.38418918 00999631_DHBD, C[C@@H](NC(=S)NC1CCCCC1)P(=O)(Oc1ccccc1)Oc1ccccc1,1,2.194305971,-0.28509,0.04215,-7.757698026,1.14696051,17.85882202 00999700_DHBD, C[C@@H](NC(=S)NCC(F)(F)F)C(=O)O,1,14.25781075,-0.30846,0.0427,-8.393628444,1.16192678,17.93095121 01000174_DHBD, C[C@@H](NC(=S)N[C@@H](CCc1ccccc1)P(=O)(Oc1ccccc1)Oc1ccccc1)C(C)(C)C,1,5.996131745,-0.29254,0.03933,-7.960422956,1.070224362,17.48899598 01000240_DHBD, C[C@@H](NC(=S)N[C@@H](c1ccccc1)P(=O)(Oc1ccccc1)Oc1ccccc1)P(=O)(Oc1ccccc1)Oc1ccccc1,1,12.92554907,-0.28745,0.02864,-7.82191693,0.779334496,16.08706675 01000964_DHBD, C[C@@H](NC(=S)Nc1ccc(N(C)C)cc1)c1nc2ccc(F)cc2s1,1,26.57451449,-0.25717,0.01336,-6.997955738,0.363544304,14.08318663 01001518_DHBD, C[C@@H](NC(=S)Nc1nncs1)P(=O)(Oc1ccccc1)Oc1ccccc1,1,9.924297563,-0.30417,0.0104,-8.276891538,0.28299856,13.69500043 01002031_DHBD, C[C@@H](NS(=O)(=O)NC1(C2CC2)CC1)c1cccc2ccccc12,6,50.13074582,-0.29459,0.00912,-8.016206326,0.248167968,13.52713612 01002081_DHBD, C[C@@H](NS(=O)(=O)NC=C(c1ccc(F)cc1)c1ccc(F)cc1)C(=O)O,6,41.54495546,-0.29696,0.00061,-8.080697344,0.016598954,12.41110079 01002270_DHBD, C[C@@H](NS(=O)(=O)NCCN1CCOCC1)c1nc2ccc(F)cc2s1,6,75.88210949,-0.31261,0.01983,-8.506555754,0.539602062,14.93168823 01002823_DHBD, C[C@@H](NS(=O)(=O)N[C@H](C(=O)NCc1ccccc1)C(C)(C)C)P(=O)(Oc1ccccc1)Oc1ccccc1,6,173.5330397,-0.31954,0.03315,-8.695130756,0.90205791,16.67852614 01002831_DHBD, C[C@@H](NS(=O)(=O)N[C@H](C(=O)N[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2)C(C)(C)C)c1nc2ccc(F)cc2s1,6,99.99301636,-0.3136,0.01674,-8.53349504,0.455518836,14.5264533 01002834_DHBD, C[C@@H](NS(=O)(=O)N[C@H](C)C(C)(C)C)C(=O)O,6,44.23836857,-0.35234,0.06519,-9.587664676,1.773911166,20.88037949 01003352_DHBD, C[C@@H](NS(=O)(=O)Nc1ccc(Cl)cn1)C(=O)O,6,30.93492494,-0.34031,-0.00203,-9.260311534,-0.055239142,12.06488066 01003658_DHBD, C[C@@H](NS(=O)(=O)Nc1ccccc1/N=C/c1ccc(Cl)cc1)C(c1ccccc1)(c1ccccc1)c1ccccc1,6,52.90110346,-0.29917,-0.02825,-8.140834538,-0.76872205,8.626285318 01003713_DHBD, C[C@@H](NS(=O)(=O)Nc1ccccc1C#Cc1ccccc1B(O)O)P(=O)(Oc1ccccc1)Oc1ccccc1,6,114.3701718,-0.30321,-0.02343,-8.250768594,-0.637563102,9.258399336 01004137_DHBD, C[C@@H](Nc1c(NC(=O)C(c2ccccc2)c2ccccc2)c(=O)c1=O)C(C)(C)C,2,21.81642577,-0.29585,0.00549,-8.05049269,0.149390586,13.05108345 01004715_DHBD, C[C@@H](Nc1c(NC(=O)[C@H]2CCC(=O)N2)c(=O)c(=O)c1=O)C(C)(C)C,5,54.39477608,-0.31954,-0.05423,-8.695130756,-1.475674222,5.219164529 01005468_DHBD, C[C@@H](Nc1c(NC(=O)c2cccnc2Cl)c(=O)c1=O)c1cccc2ccccc12,2,29.50800333,-0.29647,-0.02468,-8.067363758,-0.671577352,9.094469352 01005544_DHBD, C[C@@H](Nc1c(NC(=O)c2ccoc2)c(=S)c1=S)C(c1ccccc1)(c1ccccc1)c1ccccc1,3,37.92039877,-0.28502,-0.02934,-7.755793228,-0.798382476,8.483338372 01005780_DHBD, C[C@@H](Nc1c(NC(c2cc3ccccc3c3ccccc23)c2cc3ccccc3c3ccccc23)c(=O)c1=O)c1cccc2ccccc12,2,16.56216334,-0.27296,0.00166,-7.427623744,0.045170924,12.54880198 01005783_DHBD, C[C@@H](Nc1c(NC(c2cc3ccccc3c3ccccc23)c2cc3ccccc3c3ccccc23)c(=S)c1=S)C(C)(C)C,3,1.334504113,-0.26657,-0.00948,-7.253742898,-0.257964072,11.08785796 01006021_DHBD, C[C@@H](Nc1c(NC2CCCCC2)c(=O)c1=O)c1nc2ccc(F)cc2s1,2,20.98912508,-0.27922,0.00673,-7.597967108,0.183132722,13.21370199 01006424_DHBD, C[C@@H](Nc1c(NCCC(C)(C)C)c(=O)c1=O)C(=O)O,2,0.661625799,-0.28432,0.03242,-7.736745248,0.882193588,16.58279102 01006453_DHBD, C[C@@H](Nc1c(NCCC(N)=O)c(=O)c1=O)c1nc2ccc(F)cc2s1,2,13.67307534,-0.27867,0.00873,-7.583000838,0.237555522,13.47598997 01006545_DHBD, C[C@@H](Nc1c(NCCCCCc2cnc[nH]2)c(=O)c1=O)C(C)(C)C,2,22.23451058,-0.29349,0.02344,-7.986273786,0.637835216,15.40511802 01006645_DHBD, C[C@@H](Nc1c(NCCCN2CCOCC2)c1=O)C(C)(C)C,4,17.78644614,-0.26975,0.07077,-7.34027515,1.925750778,21.61216294 01006735_DHBD, C[C@@H](Nc1c(NCCCl)c(=S)c1=S)C(C)(C)C,3,9.490459152,-0.27302,-0.00887,-7.429256428,-0.241365118,11.16785579 01006778_DHBD, C[C@@H](Nc1c(NCCN(Cc2ccccn2)Cc2ccccn2)c(=O)c1=O)C(c1ccccc1)(c1ccccc1)c1ccccc1,2,1.66818613,-0.27512,0.01999,-7.486400368,0.543955886,14.95267126 01007129_DHBD, C[C@@H](Nc1c(NCCc2ccc(Br)s2)c1=O)c1nc2ccc(F)cc2s1,4,35.7332404,-0.28529,0.01266,-7.763140306,0.344496324,13.99138584 01007139_DHBD, C[C@@H](Nc1c(NCCc2ccc(O)c(O)c2)c(=O)c1=O)P(=O)(Oc1ccccc1)Oc1ccccc1,2,13.05280619,-0.2803,0.03115,-7.62735542,0.84763511,16.41623816 01007254_DHBD, C[C@@H](Nc1c(NCCc2cccs2)c(=O)c(=O)c1=O)c1cccc2ccccc12,5,27.98772983,-0.28378,-0.02249,-7.722051092,-0.611984386,9.381674684 01007306_DHBD, C[C@@H](Nc1c(NCN2CCCCC2)c(=O)c1=O)C(c1ccccc1)(c1ccccc1)c1ccccc1,2,25.13447385,-0.27877,0.03177,-7.585721978,0.864506178,16.49754743 01007336_DHBD, C[C@@H](Nc1c(NCN2CCOCC2)c(=S)c1=S)C(c1ccccc1)(c1ccccc1)c1ccccc1,3,7.281959001,-0.26827,-0.00498,-7.300002278,-0.135512772,11.6780059 01007581_DHBD, C[C@@H](Nc1c(NC[C@H]2CC[C@@](C)(N=C=O)CC2)c(=S)c1=S)P(=O)(Oc1ccccc1)Oc1ccccc1,3,4.792423046,-0.27168,-0.00984,-7.392793152,-0.267760176,11.04064612 01007789_DHBD, C[C@@H](Nc1c(NCc2ccc3c(c2)OCO3)c(=O)c1=O)C(C)(C)C,2,19.5201791,-0.27783,0.03408,-7.560143262,0.927364512,16.80049004 01008803_DHBD, C[C@@H](Nc1c(N[C@@H]2CCCC[C@H]2P(c2ccccc2)c2ccccc2)c1=O)P(=O)(Oc1ccccc1)Oc1ccccc1,4,26.14335558,-0.27014,0.02508,-7.350887596,0.682461912,15.62019416 01008842_DHBD, C[C@@H](Nc1c(N[C@@H]2CC[C@@H]2C(=O)OC(C)(C)C)c(=S)c1=S)C(=O)O,3,4.554165517,-0.27343,-0.00802,-7.440413102,-0.218235428,11.27932818 01008880_DHBD, C[C@@H](Nc1c(N[C@@H]2C[C@@H]3C[C@H]([C@H]2C)C3(C)C)c(=O)c(=O)c1=O)c1cccc2ccccc12,5,35.8233429,-0.28334,-0.02961,-7.710078076,-0.805729554,8.447929495 01009014_DHBD, C[C@@H](Nc1c(N[C@H](C(=O)N2CCC[C@@H]2C(c2ccccc2)c2ccccc2)C(C)(C)C)c(=O)c(=O)c1=O)C(=O)O,5,43.42380541,-0.29757,-0.04105,-8.097296298,-1.11702797,6.947642281 01009590_DHBD, C[C@@H](Nc1c(N[C@H]2[C@H]3C[C@@H]4C[C@H](C3)C[C@H]2C4)c(=S)c1=S)C(=O)O,3,9.913622103,-0.26996,-0.00694,-7.345989544,-0.188847116,11.42096369 01010211_DHBD, C[C@@H](Nc1c(Nc2cc(C(C)(C)C)n(C)n2)c(=O)c1=O)P(=O)(Oc1ccccc1)Oc1ccccc1,2,8.609732617,-0.26739,0.02425,-7.276056246,0.65987645,15.51134465 01010287_DHBD, C[C@@H](Nc1c(Nc2cc(C(C)(C)C)nn2C)c(=S)c1=S)C(C)(C)C,3,1.838022759,-0.27777,-0.0132,-7.558510578,-0.35919048,10.60000233 01010357_DHBD, C[C@@H](Nc1c(Nc2cc(Cl)c(F)c(Cl)c2F)c(=O)c1=O)c1nc2ccc(F)cc2s1,2,12.90317004,-0.29131,-0.00643,-7.926952934,-0.174969302,11.48784712 01010371_DHBD, C[C@@H](Nc1c(Nc2cc(Cl)c(OC(F)(F)C(F)F)c(Cl)c2)c(=O)c(=O)c1=O)C(C)(C)C,5,49.87601217,-0.30445,-0.04905,-8.28451073,-1.33471917,5.898490383 01010395_DHBD, C[C@@H](Nc1c(Nc2cc(Cl)c(OC(F)(F)[C@@H](F)C(F)(F)F)cc2Cl)c(=O)c(=O)c1=O)C(C)(C)C,5,33.88688067,-0.29353,-0.03799,-7.987362242,-1.033761086,7.348942882 01010487_DHBD, C[C@@H](Nc1c(Nc2cc(Cl)cc3c2O[C@](CO)(CN2CCCC2)CC3(C)C)c1=O)P(=O)(Oc1ccccc1)Oc1ccccc1,4,5.308679074,-0.27412,0.03462,-7.459188968,0.942058668,16.8713078 01010494_DHBD, C[C@@H](Nc1c(Nc2cc(Cl)ccc2Cl)c(=O)c(=O)c1=O)c1cccc2ccccc12,5,47.18511166,-0.29124,-0.03643,-7.925048136,-0.991311302,7.553527502 01010677_DHBD, C[C@@H](Nc1c(Nc2cc[n+]([O-])cc2)c1=O)C(C)(C)C,4,8.083562961,-0.27402,0.00857,-7.456467828,0.233201698,13.45500693 01011244_DHBD, C[C@@H](Nc1c(Nc2ccc(F)c(Cl)c2)c(=O)c1=O)c1cccc2ccccc12,2,23.95585507,-0.28397,-0.00343,-7.727221258,-0.093335102,11.88127908 01011448_DHBD, C[C@@H](Nc1c(Nc2ccc(NC(=O)c3ccc(F)cc3)cc2)c1=O)c1cccc2ccccc12,4,15.34711384,-0.26594,0.0038,-7.236599716,0.10340332,12.82945011 01011556_DHBD, C[C@@H](Nc1c(Nc2ccc(S(N)(=O)=O)cc2)c(=O)c1=O)c1cccc2ccccc12,2,38.01512184,-0.29737,-0.01014,-8.091854018,-0.275923596,11.00130293 01011717_DHBD, C[C@@H](Nc1c(Nc2ccc3c(c2)CC[C@@]32OC(=O)NC2=O)c(=O)c(=O)c1=O)P(=O)(Oc1ccccc1)Oc1ccccc1,5,50.01039101,-0.29328,-0.047,-7.980559392,-1.2789358,6.167335557 01011765_DHBD, C[C@@H](Nc1c(Nc2ccc3cc4ccccc4cc3c2)c(=O)c1=O)c1nc2ccc(F)cc2s1,2,45.04098257,-0.27182,-0.02674,-7.396602748,-0.727632836,8.824312739 01011832_DHBD, C[C@@H](Nc1c(Nc2ccc3ccccc3c2-c2c(N(C)C)ccc3ccccc23)c(=O)c1=O)C(=O)O,2,15.34764202,-0.26736,-0.00149,-7.275239904,-0.040544986,12.13569842 01011971_DHBD, C[C@@H](Nc1c(Nc2cccc(/N=N/c3cc(C(=O)N4CCCC4)cc(C(=O)N4CCCC4)c3)c2)c(=O)c(=O)c1=O)C(C)(C)C,5,55.82376836,-0.28995,-0.04358,-7.88994543,-1.185872812,6.615847993 01012102_DHBD, C[C@@H](Nc1c(Nc2cccc(Cl)c2Cl)c(=S)c1=S)C(=O)O,3,19.33784493,-0.2741,-0.01481,-7.45864474,-0.403000834,10.38886051 01012215_DHBD, C[C@@H](Nc1c(Nc2cccc3cc[nH]c23)c(=O)c(=O)c1=O)c1nc2ccc(F)cc2s1,5,45.30019737,-0.27988,-0.03724,-7.615926632,-1.013352536,7.447300872 01012968_DHBD, C[C@@H](Nc1c(Nc2cccs2)c(=S)c1=S)C(c1ccccc1)(c1ccccc1)c1ccccc1,3,14.92650009,-0.26489,-0.01654,-7.208027746,-0.450076556,10.16198141 01013498_DHBD, C[C@@H](Nc1c(Nc2nnc(-c3ccncc3)s2)c(=S)c1=S)c1cccc2ccccc12,3,8.011507805,-0.28173,-0.04215,-7.666267722,-1.14696051,6.803383895 01013579_DHBD, C[C@@H](Nc1c(Nc2nonc2-c2ccc(Cl)cc2)c(=O)c(=O)c1=O)C(C)(C)C,5,47.60648999,-0.30878,-0.04916,-8.402336092,-1.337712424,5.884064544 01013816_DHBD, C[C@@H](O)CNC(=O)NCc1ccco1,0,35.86690291,-0.30761,0.06579,-8.370498754,1.790238006,20.95906588 01014120_DHBD, C[C@@H](O)CNC(=S)NC(=O)c1ccccc1F,1,44.41247186,-0.29465,-0.00672,-8.01783901,-0.182860608,11.44981536 01014248_DHBD, C[C@@H](O)CNC(=S)N[C@@H](c1ccccc1)P(=O)(Oc1ccccc1)Oc1ccccc1,1,24.76307505,-0.30497,0.03218,-8.298660658,0.875662852,16.55131647 01014736_DHBD, C[C@@H](O)CNS(=O)(=O)Nc1cc(C(C)(C)C)nn1C,6,69.97095832,-0.31275,0.06851,-8.51036535,1.864253014,21.31577753 01014792_DHBD, C[C@@H](O)CNS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1,6,9.419984863,-0.32778,-0.03176,-8.919352692,-0.864234064,8.165969923 01014928_DHBD, C[C@@H](O)CNc1c(NC(=O)CCCBr)c1=O,4,7.597233971,-0.29722,0.03497,-8.087772308,0.951582658,16.91720819 01015305_DHBD, C[C@@H](O)CNc1c(NCCCC(N)=O)c(=O)c(=O)c1=O,5,42.20114358,-0.28964,-0.02827,-7.881509896,-0.769266278,8.623662438 01015632_DHBD, C[C@@H](O)CNc1c(N[C@@H](c2ccc(Cl)cc2)[C@@H](NC(=O)c2ccccc2)c2ccc(Cl)cc2)c1=O,4,39.63959296,-0.27372,0.00559,-7.448304408,0.152111726,13.06419785 01015942_DHBD, C[C@@H](O)CNc1c(Nc2cc(C(C)(C)C)nn2-c2ccccn2)c(=O)c1=O,2,4.076187513,-0.27053,0.00342,-7.361500042,0.093062988,12.77961539 01016200_DHBD, C[C@@H](O)CNc1c(Nc2ccc3ccc4cccc5ccc2c3c45)c1=O,4,0.236800422,-0.25361,-0.00632,-6.901083154,-0.171976048,11.50227296 01016219_DHBD, C[C@@H](O)CNc1c(Nc2ccc3cccnc3n2)c(=S)c1=S,3,10.38265059,-0.27677,-0.03282,-7.531299178,-0.893078148,8.026957296 01016717_DHBD, C[C@@H](O[Si](C)(C)C)[C@H](CP(c1ccccc1)c1ccccc1)NC(=O)N[C@@H]1c2ccccc2C[C@@H]1O,0,17.18630972,-0.28733,0.03581,-7.818651562,0.974440234,17.02736914 01016911_DHBD, C[C@@H](O[Si](C)(C)C)[C@H](CP(c1ccccc1)c1ccccc1)NC(=O)Nc1nonc1CO,0,28.59397353,-0.30887,0.01219,-8.404785118,0.331706966,13.92974816 01016974_DHBD, C[C@@H](O[Si](C)(C)C)[C@H](CP(c1ccccc1)c1ccccc1)NC(=S)NC(=O)c1cccnc1Cl,1,51.45651178,-0.28556,-0.00218,-7.770487384,-0.059320852,12.04520907 01017352_DHBD, C[C@@H](O[Si](C)(C)C)[C@H](CP(c1ccccc1)c1ccccc1)NS(=O)(=O)NC(=O)c1cc(F)c(F)c(F)c1F,6,2.314409334,-0.31053,-0.01381,-8.449956042,-0.375789434,10.52000449 01017978_DHBD, C[C@@H](O[Si](C)(C)C)[C@H](CP(c1ccccc1)c1ccccc1)Nc1c(NC(=O)c2ccoc2)c(=O)c(=O)c1=O,5,52.83583109,-0.30207,-0.04627,-8.219747598,-1.259071478,6.263070667 01018485_DHBD, C[C@@H](O[Si](C)(C)C)[C@H](CP(c1ccccc1)c1ccccc1)Nc1c(N[C@@H]2CCCC[C@@H]2N)c1=O,4,27.80813056,-0.27513,0.03452,-7.486672482,0.939337528,16.8581934 01018725_DHBD, C[C@@H](O[Si](C)(C)C)[C@H](CP(c1ccccc1)c1ccccc1)Nc1c(Nc2c(F)cc(O)cc2F)c1=O,4,78.70435716,-0.27574,0.02816,-7.503271436,0.766273024,16.02411764 01019238_DHBD, C[C@@H](O[Si](C)(C)C)[C@H](CP(c1ccccc1)c1ccccc1)Nc1c(Nc2nc(=O)n(Cc3ccccc3)c(=O)[nH]2)c(=O)c(=O)c1=O,5,62.56883275,-0.30459,-0.0543,-8.288320326,-1.47757902,5.20998445 01020174_DHBD, C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)NS(=O)(=O)NC(=O)[C@H]1CCC(=O)N1,6,173.357566,-0.3208,0.01181,-8.72941712,0.321366634,13.87991345 01020262_DHBD, C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)NS(=O)(=O)NCCN1CCCCC1,6,39.15309128,-0.28423,0.02132,-7.734296222,0.580147048,15.12709277 01020314_DHBD, C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)NS(=O)(=O)NS(=O)(=O)c1ccccc1Cl,6,71.30212914,-0.32101,-0.00085,-8.735131514,-0.02312969,12.21963057 01020334_DHBD, C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)NS(=O)(=O)N[C@@H]1CCCC[C@@H]1N,6,30.98085256,-0.31856,0.01724,-8.668463584,0.469124536,14.5920253 01020377_DHBD, C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)NS(=O)(=O)N[C@H]1[C@@H](COC(=O)n2ccnc2)C[C@H]2C[C@@H]1C2(C)C,6,44.76602691,-0.31968,0.0177,-8.698940352,0.48164178,14.65235153 01020530_DHBD, C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)NS(=O)(=O)Nc1nc2ccccc2s1,6,30.91807681,-0.31004,0.01367,-8.436622456,0.371979838,14.12384126 01020868_DHBD, C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1c(NC(c2ccccc2)(c2ccccc2)[C@@H]2OC(C)(C)O[C@H]2C(c2ccccc2)c2ccccc2)c(=O)c(=O)c1=O,5,43.71076836,-0.30183,-0.04717,-8.213216862,-1.283561738,6.145041079 01020955_DHBD, C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1c(NCCC(=O)NCc2ccccc2)c1=O,4,11.75136349,-0.29723,0.01496,-8.088044422,0.407082544,14.29301701 01021399_DHBD, C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1c(N[C@H](C(=O)N2CCC[C@@H]2C(c2ccccc2)c2ccccc2)C(C)(C)C)c1=O,4,49.35018425,-0.29702,0.02134,-8.082330028,0.580691276,15.12971565 01021558_DHBD, C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1c(Nc2c(F)cc(F)cc2Br)c(=S)c1=S,3,39.96969542,-0.29966,-0.04202,-8.154168124,-1.143423028,6.820432613 01021671_DHBD, C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1c(Nc2cc3cccnc3c3ncccc23)c1=O,4,62.70056787,-0.29788,-0.01044,-8.105731832,-0.284087016,10.96195973 01022010_DHBD, C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1c(Nc2ccccc2C#Cc2ccccc2C(=O)CC(=O)c2ccccc2)c(=S)c1=S,3,62.68427731,-0.2889,-0.03389,-7.86137346,-0.922194346,7.88663323 01022338_DHBD, C[C@@H]([C@@H](NC(=O)NCc1ccco1)c1ccccc1)N(C)C,0,37.39898264,-0.2929,0.05261,-7.97021906,1.431591754,19.23058813 01022550_DHBD, C[C@@H]([C@@H](NC(=O)Nc1ccccc1Nc1cccc2cccnc12)c1ccccc1)N(C)C,0,40.35912397,-0.26605,-0.00224,-7.23959297,-0.060953536,12.03734043 01022598_DHBD, C[C@@H]([C@@H](NC(=S)NC(=O)CCCl)c1ccccc1)N(C)C,1,48.78987505,-0.296,0.01663,-8.0545744,0.452525582,14.51202747 01022722_DHBD, C[C@@H]([C@@H](NC(=S)NCCc1cccs1)c1ccccc1)N(C)C,1,20.80674493,-0.28326,0.04169,-7.707901164,1.134443266,17.79849579 01023123_DHBD, C[C@@H]([C@@H](NS(=O)(=O)NCCSCc1c[nH]cn1)c1ccccc1)N(C)C,6,89.00286689,-0.29258,0.04148,-7.961511412,1.128728872,17.77095555 01023258_DHBD, C[C@@H]([C@@H](NS(=O)(=O)Nc1c2ccccc2nc2ccccc12)c1ccccc1)N(C)C,6,19.48798935,-0.28187,-0.02876,-7.670077318,-0.782599864,8.559401884 01023364_DHBD, C[C@@H]([C@@H](NS(=O)(=O)Nc1ccccc1C#Cc1cc([N+](=O)[O-])ccc1O)c1ccccc1)N(C)C,6,5.383454687,-0.29817,-0.03133,-8.113623138,-0.852533162,8.222361837 01023548_DHBD, C[C@@H]([C@@H](Nc1c(NC(=O)c2c(Cl)cc(Cl)cc2Cl)c(=O)c(=O)c1=O)c1ccccc1)N(C)C,5,63.3371795,-0.30764,-0.05157,-8.371315096,-1.403291898,5.568007535 01023555_DHBD, C[C@@H]([C@@H](Nc1c(NC(=O)c2c(Cl)cccc2Cl)c1=O)c1ccccc1)N(C)C,4,51.83498549,-0.28977,0.01524,-7.885047378,0.414701736,14.32973732 01023596_DHBD, C[C@@H]([C@@H](Nc1c(NC(=O)c2ccc(Cl)cc2Cl)c(=O)c(=O)c1=O)c1ccccc1)N(C)C,5,81.04279228,-0.31275,-0.05049,-8.51036535,-1.373903586,5.709643041 01023620_DHBD, C[C@@H]([C@@H](Nc1c(NC(=O)c2cccc(Cl)c2)c(=O)c(=O)c1=O)c1ccccc1)N(C)C,5,61.02029879,-0.30527,-0.05035,-8.306824078,-1.37009399,5.728003199 01023847_DHBD, C[C@@H]([C@@H](Nc1c(NCCCCc2c[nH]cn2)c1=O)c1ccccc1)N(C)C,4,11.21972782,-0.26102,0.04247,-7.102719628,1.155668158,17.9007881 01023972_DHBD, C[C@@H]([C@@H](Nc1c(NCN2CCOCC2)c(=O)c(=O)c1=O)c1ccccc1)N(C)C,5,18.83422984,-0.28273,-0.02626,-7.693479122,-0.714571364,8.887261852 01024210_DHBD, C[C@@H]([C@@H](Nc1c(N[C@@H]2CCCC[C@H]2N(C)Cc2ccccc2B(O)O)c(=S)c1=S)c1ccccc1)N(C)C,3,23.22116093,-0.26416,-0.00493,-7.188163424,-0.134152202,11.6845631 01024475_DHBD, C[C@@H]([C@@H](Nc1c(Nc2cc(C(C)(C)C)n(C)n2)c1=O)c1ccccc1)N(C)C,4,19.79139316,-0.26574,0.05246,-7.231157436,1.427510044,19.21091653 01025202_DHBD, C[C@@H]1CCCCN1CCCNC(=O)NC[C@H]1CC[C@@](C)(N=C=O)CC1,0,28.89725143,-0.28697,0.07998,-7.808855458,2.176367772,22.81999906 01025239_DHBD, C[C@@H]1CCCCN1CCCNC(=O)N[C@@H](c1ccccc1)[C@@H](N)c1ccccc1,0,9.651520256,-0.28451,0.03853,-7.741915414,1.048455242,17.38408079 01025245_DHBD, C[C@@H]1CCCCN1CCCNC(=O)N[C@@H]1CCCC[C@H]1N,0,30.84124522,-0.27992,0.08097,-7.617015088,2.203307058,22.94983161 01025271_DHBD, C[C@@H]1CCCCN1CCCNC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O,0,10.91424123,-0.27591,0.04632,-7.507897374,1.260432048,18.40569245 01025313_DHBD, C[C@@H]1CCCCN1CCCNC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1,0,28.1741575,-0.29047,0.01148,-7.904095358,0.312386872,13.83663593 01025445_DHBD, C[C@@H]1CCCCN1CCCNC(=O)Nc1nnc(-c2ccccc2F)s1,0,15.3647381,-0.29147,0.00333,-7.931306758,0.090613962,12.76781244 01025605_DHBD, C[C@@H]1CCCCN1CCCNC(=S)NCc1c(F)c(F)c(F)c(F)c1F,1,3.431887002,-0.28977,0.02107,-7.885047378,0.573344198,15.09430677 01025771_DHBD, C[C@@H]1CCCCN1CCCNC(=S)Nc1ccc([N+](=O)[O-])cn1,1,36.31824823,-0.29534,-0.03882,-8.036614876,-1.056346548,7.240093373 01025784_DHBD, C[C@@H]1CCCCN1CCCNC(=S)Nc1cccc(/N=N/c2cc(C(=O)N3CCCC3)cc(C(=O)N3CCCC3)c2)c1,1,22.00504508,-0.26919,-0.01397,-7.325036766,-0.380143258,10.49902146 01025858_DHBD, C[C@@H]1CCCCN1CCCNS(=O)(=O)NC(=O)C(=O)C=O,6,92.42104343,-0.29462,-0.04829,-8.017022668,-1.314038506,5.998159813 01026160_DHBD, C[C@@H]1CCCCN1CCCNS(=O)(=O)Nc1ccc(N2CCOCC2)cc1,6,28.61890669,-0.27031,0.04212,-7.355513534,1.146144168,17.8548877 01026161_DHBD, C[C@@H]1CCCCN1CCCNS(=O)(=O)Nc1ccc(N=O)cn1,6,32.47115483,-0.28925,-0.04129,-7.87089745,-1.123558706,6.916167724 01026171_DHBD, C[C@@H]1CCCCN1CCCNS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1Cl,6,1.570057942,-0.29016,-0.03943,-7.895659824,-1.072945502,7.16009554 01026417_DHBD, C[C@@H]1CCCCN1CCCNc1c(NC(=O)c2ccc(-c3ccccc3)cc2)c(=S)c1=S,3,29.4221709,-0.27846,-0.03051,-7.577286444,-0.830219814,8.329899907 01026509_DHBD, C[C@@H]1CCCCN1CCCNc1c(NC(=O)c2ccco2)c(=S)c1=S,3,37.4498491,-0.27838,-0.03184,-7.575109532,-0.866410976,8.155478404 01026559_DHBD, C[C@@H]1CCCCN1CCCNc1c(NC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)c(=O)c(=O)c1=O,5,14.70059063,-0.29322,-0.03595,-7.978926708,-0.97824983,7.616476616 01026650_DHBD, C[C@@H]1CCCCN1CCCNc1c(NCC(N)=O)c1=O,4,72.20764884,-0.27963,0.06736,-7.609123782,1.832959904,21.16496194 01026705_DHBD, C[C@@H]1CCCCN1CCCNc1c(NCCCNC(=O)C(C)(C)C)c(=S)c1=S,3,16.2787911,-0.27628,-0.00922,-7.517965592,-0.250889108,11.1219554 01026763_DHBD, C[C@@H]1CCCCN1CCCNc1c(NCCSCc2ccc(CN(C)C)o2)c(=O)c(=O)c1=O,5,43.9730564,-0.28404,-0.03155,-7.729126056,-0.85851967,8.19351016 01027142_DHBD, C[C@@H]1CCCCN1CCCNc1c(N[C@H](c2ccccc2)[C@H](N)c2ccccc2)c1=O,4,59.56919145,-0.26665,0.03353,-7.25591981,0.912398242,16.72836085 01027496_DHBD, C[C@@H]1CCCCN1CCCNc1c(Nc2ccc(O)cc2)c(=O)c1=O,2,22.64670249,-0.26678,0.01931,-7.259457292,0.525452134,14.86349335 01027689_DHBD, C[C@@H]1CCCCN1CCCNc1c(Nc2ccccc2C#Cc2ccccc2/C([O-])=C/C(=O)c2ccccc2)c(=S)c1=S,3,9.34325,-0.25616,-0.04226,-6.970472224,-1.149953764,6.788958056 01028155_DHBD, C[C@@H]1CCc2ccccc2CN1C(=O)CN1C(=O)O[C@]2(CCc3cc(NC(=O)Nc4ccc(Cl)c([N+](=O)[O-])c4)ccc32)C1=O,0,23.01745035,-0.30174,-0.01714,-8.210767836,-0.466403396,10.08329502 01028203_DHBD, C[C@@H]1CCc2ccccc2CN1C(=O)CN1C(=O)O[C@]2(CCc3cc(NC(=O)Nc4ccccc4-c4ccc5ccccc5n4)ccc32)C1=O,0,26.08891283,-0.29367,-0.01315,-7.991171838,-0.35782991,10.60655953 01028226_DHBD, C[C@@H]1CCc2ccccc2CN1C(=O)CN1C(=O)O[C@]2(CCc3cc(NC(=O)Nc4ccccc4SC(C)(C)C)ccc32)C1=O,0,45.48346574,-0.29946,0.02563,-8.148725844,0.697428182,15.69232335 01028421_DHBD, C[C@@H]1CCc2ccccc2CN1C(=O)CN1C(=O)O[C@]2(CCc3cc(NC(=S)NCc4ccccc4[N+](=O)[O-])ccc32)C1=O,1,26.24727536,-0.28308,-0.03288,-7.703003112,-0.894710832,8.019088657 01028666_DHBD, C[C@@H]1CCc2ccccc2CN1C(=O)CN1C(=O)O[C@]2(CCc3cc(NS(=O)(=O)NC(=O)C(c4ccccc4)c4ccccc4)ccc32)C1=O,6,87.81224335,-0.32265,0.01466,-8.77975821,0.398919124,14.25367381 01028709_DHBD, C[C@@H]1CCc2ccccc2CN1C(=O)CN1C(=O)O[C@]2(CCc3cc(NS(=O)(=O)NC(=O)c4ccc5ccccc5c4)ccc32)C1=O,6,21.64434366,-0.30733,-0.01505,-8.362879562,-0.40953157,10.35738595 01028785_DHBD, C[C@@H]1CCc2ccccc2CN1C(=O)CN1C(=O)O[C@]2(CCc3cc(NS(=O)(=O)NCCSCc4ccc(CN(C)C)o4)ccc32)C1=O,6,9.928365129,-0.30407,0.02387,-8.274170398,0.649536118,15.46150993 01028858_DHBD, C[C@@H]1CCc2ccccc2CN1C(=O)CN1C(=O)O[C@]2(CCc3cc(NS(=O)(=O)N[C@@H]4CCCC[C@H]4P(c4ccccc4)c4ccccc4)ccc32)C1=O,6,33.52870866,-0.29393,0.0177,-7.998246802,0.48164178,14.65235153 01029019_DHBD, C[C@@H]1CCc2ccccc2CN1C(=O)CN1C(=O)O[C@]2(CCc3cc(NS(=O)(=O)Nc4ccccc4C(=O)Cc4cccc(Br)c4)ccc32)C1=O,6,25.94092167,-0.30963,-0.02226,-8.425465782,-0.605725764,9.411837802 01029339_DHBD, C[C@@H]1CCc2ccccc2CN1C(=O)CN1C(=O)O[C@]2(CCc3cc(Nc4c(NC(C)(C)C)c(=O)c(=O)c4=O)ccc32)C1=O,5,55.37987622,-0.28887,-0.0432,-7.860557118,-1.17553248,6.665682708 01029372_DHBD, C[C@@H]1CCc2ccccc2CN1C(=O)CN1C(=O)O[C@]2(CCc3cc(Nc4c(NC(c5ccccc5)(c5ccccc5)[C@@H]5CCCN5Cc5ccccc5)c(=O)c4=O)ccc32)C1=O,2,30.14848253,-0.2764,0.00863,-7.52123096,0.234834382,13.46287557 01029466_DHBD, C[C@@H]1CCc2ccccc2CN1C(=O)CN1C(=O)O[C@]2(CCc3cc(Nc4c(NCCC(=O)O)c4=O)ccc32)C1=O,4,11.89069412,-0.29003,0.02212,-7.892122342,0.601916168,15.23200796 01029981_DHBD, C[C@@H]1CCc2ccccc2CN1C(=O)CN1C(=O)O[C@]2(CCc3cc(Nc4c(N[C@H]5[C@H]6C[C@@H]7C[C@H](C6)C[C@H]5C7)c(=S)c4=S)ccc32)C1=O,3,31.17277263,-0.2733,-0.02374,-7.43687562,-0.645998636,9.2177447 01030522_DHBD, C[C@@H]1CCc2ccccc2CN1C(=O)CN1C(=O)O[C@]2(CCc3cc(Nc4c(Nc5ccccc5NS(=O)(=O)c5ccccc5)c4=O)ccc32)C1=O,4,7.472123538,-0.27452,0.02405,-7.470073528,0.65443417,15.48511585 01031735_DHBD, C[C@H](C(=O)NC(=S)NCCN1CCCCC1)c1ccc(-c2ccccc2)c(F)c1,1,35.06648283,-0.28977,0.018,-7.885047378,0.4898052,14.69169473 01031846_DHBD, C[C@H](C(=O)NC(=S)N[C@@H](C(=O)N(C)Cc1ccccc1)C(C)(C)C)C1=CCCCC1,1,42.22182085,-0.29991,0.01599,-8.160970974,0.435110286,14.42809531 01031859_DHBD, C[C@H](C(=O)NC(=S)N[C@@H](CO)Cc1ccccc1)C1=CCCCC1,1,41.30068773,-0.29623,0.01705,-8.060833022,0.46395437,14.56710794 01031987_DHBD, C[C@H](C(=O)NC(=S)N[C@]12CC[C@H](CC1=O)C2(C)C)C1=CCCCC1,1,47.97557249,-0.28624,0.02391,-7.788991136,0.650624574,15.46675569 01032952_DHBD, C[C@H](C(=O)NS(=O)(=O)Nc1ccc(Cl)cn1)c1ccc(-c2ccccc2)c(F)c1,6,50.81010697,-0.31296,0.0039,-8.516079744,0.10612446,12.84256451 01033177_DHBD, C[C@H](C(=O)Nc1c(NC(=Nc2cc([N+](=O)[O-])ccc2Cl)c2ccccc2)c1=O)C1=CCCCC1,4,2.952097661,-0.31299,-0.04719,-8.516896086,-1.284105966,6.142418199 01033295_DHBD, C[C@H](C(=O)Nc1c(NC(=O)COc2ccc(Cl)cc2)c(=S)c1=S)C1=CCCCC1,3,57.81596209,-0.29275,-0.03512,-7.96613735,-0.955664368,7.725326125 01033623_DHBD, C[C@H](C(=O)Nc1c(NC(=O)c2cccc3ccccc23)c(=O)c(=O)c1=O)C1=CCCCC1,5,14.44612619,-0.32098,-0.04914,-8.734315172,-1.337168196,5.886687424 01034195_DHBD, C[C@H](C(=O)Nc1c(NCCSCc2ccc(CN(C)C)o2)c(=S)c1=S)C1=CCCCC1,3,3.060010919,-0.29025,-0.03516,-7.89810885,-0.956752824,7.720080366 01034348_DHBD, C[C@H](C(=O)Nc1c(NC[C@@H]2CCCN2)c(=S)c1=S)c1ccc(-c2ccccc2)c(F)c1,3,20.58267427,-0.27853,-0.02551,-7.579191242,-0.694162814,8.985619843 01034717_DHBD, C[C@H](C(=O)Nc1c(N[C@@H](c2ccccc2)[C@@H](NOS(C)(=O)=O)c2ccccc2)c(=O)c1=O)C1=CCCCC1,2,12.64909612,-0.30717,-0.00202,-8.358525738,-0.054967028,12.0661921 01034771_DHBD, C[C@H](C(=O)Nc1c(N[C@@H]2CCCC[C@H]2N(C)CCO)c(=O)c(=O)c1=O)C1=CCCCC1,5,59.44961115,-0.3091,-0.04725,-8.41104374,-1.28573865,6.13454956 01034973_DHBD, C[C@H](C(=O)Nc1c(N[C@H](C)c2cccc3ccccc23)c(=O)c1=O)C1=CCCCC1,2,30.8175711,-0.29762,0.00242,-8.098656868,0.065851588,12.64847141 01035187_DHBD, C[C@H](C(=O)Nc1c(Nc2c(Cl)c(Cl)cc(Cl)c2Cl)c(=O)c(=O)c1=O)C1=CCCCC1,5,69.45860401,-0.31491,-0.04992,-8.569141974,-1.358393088,5.784395114 01035762_DHBD, C[C@H](C(=O)Nc1c(Nc2ccc(OC(F)(F)F)cc2)c1=O)c1ccc(-c2ccccc2)c(F)c1,4,54.9973557,-0.2976,0.00539,-8.09811264,0.146669446,13.03796905 01036777_DHBD, C[C@H](NC(=O)NC(CO)CO)c1ccccc1,0,31.31646692,-0.33103,0.04152,-9.007789742,1.129817328,17.77620131 01036896_DHBD, C[C@H](NC(=O)NCCC(N)=O)c1cccc(Cl)c1,0,1.919499974,-0.33215,0.0249,-9.03826651,0.67756386,15.59658824 01037422_DHBD, C[C@H](NC(=O)N[C@H]1CCCC[C@H]1[NH+](C)C)c1cccc(Cl)c1,0,18.22703524,-0.29058,0.04225,-7.907088612,1.14968165,17.87193642 01037448_DHBD, C[C@H](NC(=O)N[C@H]1[C@@H](COC(=O)n2ccnc2)C[C@H]2C[C@@H]1C2(C)C)C1CCCCC1,0,2.840036371,-0.3252,0.03048,-8.84914728,0.829403472,16.32837169 01037523_DHBD, C[C@H](NC(=O)Nc1c(F)cc(F)cc1F)c1ccccc1,0,45.435358,-0.31461,0.04099,-8.560978554,1.115395286,17.706695 01037576_DHBD, C[C@H](NC(=O)Nc1cc(CN2CCCC2)c(O)c(CN2CCCC2)c1)C1CCCCC1,0,32.57266159,-0.259,0.06404,-7.0477526,1.742618056,20.7295639 01037758_DHBD, C[C@H](NC(=O)Nc1ccc(N2CCOCC2)cc1)c1cccc(Cl)c1,0,28.99169811,-0.25323,0.04052,-6.890742822,1.102605928,17.64505732 01037837_DHBD, C[C@H](NC(=O)Nc1ccc2ccccc2c1-c1c(P(c2ccccc2)c2ccccc2)ccc2ccccc12)c1ccc(Br)cc1,0,35.5809524,-0.28411,0.00481,-7.731030854,0.130886834,12.96190554 01038033_DHBD, C[C@H](NC(=O)Nc1nc(-c2ccccc2)cs1)c1ccc(Br)cc1,0,18.84699268,-0.28162,0.02275,-7.663274468,0.61905935,15.31462867 01038903_DHBD, C[C@H](NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)NS(=O)(=O)Nc1ccccc1/N=C/c1ccc([N+](=O)[O-])cc1[N+](=O)[O-],6,29.17905473,-0.29333,-0.07131,-7.981919962,-1.940444934,2.979225226 01039413_DHBD, C[C@H](NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)Nc1c(NCCCN2CCOCC2)c(=O)c1=O,2,11.63220279,-0.29074,0.0213,-7.911442436,0.57960282,15.12446989 01039444_DHBD, C[C@H](NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)Nc1c(NCCN2CCCCC2)c(=O)c(=O)c1=O,5,30.91107953,-0.28861,-0.03324,-7.853482154,-0.904506936,7.971876821 01039498_DHBD, C[C@H](NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)Nc1c(NCCc2ccc(O)c(O)c2)c(=S)c1=S,3,139.7281853,-0.28058,-0.01517,-7.634974612,-0.412796938,10.34164867 01039534_DHBD, C[C@H](NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)Nc1c(NCS(=O)(=O)O)c(=S)c1=S,3,13.98326861,-0.27364,-0.00629,-7.446127496,-0.171159706,11.50620728 01039585_DHBD, C[C@H](NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)Nc1c(NCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c(=O)c1=O,2,11.82067433,-0.27863,0.03229,-7.581912382,0.878656106,16.56574231 01040428_DHBD, C[C@H](NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)Nc1c(Nc2ccccc2/N=C/c2ccc([N+](=O)[O-])cc2)c(=O)c(=O)c1=O,5,62.84832922,-0.28748,-0.05162,-7.822733272,-1.404652468,5.561450336 01040509_DHBD, C[C@H](NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)Nc1c(Nc2cccnc2Cl)c(=O)c1=O,2,46.8328597,-0.28834,0.00895,-7.846135076,0.24354203,13.50484164 01040522_DHBD, C[C@H](NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)Nc1c(Nc2nc(-c3ccc(Cl)c(Cl)c3Cl)c(-n3cncn3)s2)c(=S)c1=S,3,16.65650483,-0.29418,-0.04909,-8.005049652,-1.335807626,5.893244623 01040834_DHBD, C[C@H](NC(=S)NC(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1,1,44.75021702,-0.30204,-0.04849,-8.218931256,-1.319480786,5.971931016 01040940_DHBD, C[C@H](NC(=S)NC(c1ccc(Cl)cc1)c1ccc(Cl)cc1)c1ccc(Br)cc1,1,6.384176814,-0.28994,0.02344,-7.889673316,0.637835216,15.40511802 01040954_DHBD, C[C@H](NC(=S)NC(c1ccccc1)(c1ccccc1)[C@@H]1OC(C)(C)O[C@H]1C(c1ccccc1)c1ccccc1)c1ccccc1,1,3.591315212,-0.27345,0.03089,-7.44095733,0.840560146,16.38214072 01041039_DHBD, C[C@H](NC(=S)NCCC(=O)O)C1CCCCC1,1,26.47985894,-0.28749,0.05672,-7.823005386,1.543430608,19.76958992 01041041_DHBD, C[C@H](NC(=S)NCCC(=O)O)c1cccc(Cl)c1,1,25.58862932,-0.29545,0.03256,-8.03960813,0.886003184,16.60115118 01041347_DHBD, C[C@H](NC(=S)N[C@@H](C)c1ccc(Br)cc1)c1ccc(Br)cc1,1,15.95388585,-0.29205,0.02873,-7.94708937,0.781783522,16.09886971 01041537_DHBD, C[C@H](NC(=S)N[C@H](C)c1cccc2ccccc12)C1CCCCC1,1,5.270385129,-0.27581,0.00606,-7.505176234,0.164901084,13.12583552 01041596_DHBD, C[C@H](NC(=S)N[C@H]1C[C@H](N2CCCCCC2)c2ccccc2N(C)C1=O)c1ccccc1,1,14.78888741,-0.28202,0.04001,-7.674159028,1.088728114,17.57817389 01041722_DHBD, C[C@H](NC(=S)Nc1cc(C(C)(C)C)nn1C)c1ccc(Br)cc1,1,4.525882941,-0.29512,0.03181,-8.030628368,0.865594634,16.50279319 01041844_DHBD, C[C@H](NC(=S)Nc1ccc(C(=O)O)cc1)c1ccccc1,1,38.75718227,-0.30071,0.00018,-8.182740094,0.004898052,12.35470888 01042514_DHBD, C[C@H](NS(=O)(=O)NC(=O)c1cccc(Oc2ccc(C(F)(F)F)cc2Cl)c1)c1cccc(Cl)c1,6,6.233141385,-0.32653,-0.00593,-8.885338442,-0.161363602,11.55341911 01042661_DHBD, C[C@H](NS(=O)(=O)NC=Cc1ccccc1)c1ccc(Br)cc1,6,3.604554122,-0.28237,0.0142,-7.683683018,0.38640188,14.19334758 01042712_DHBD, C[C@H](NS(=O)(=O)NCCC1=CCCCC1)C1CCCCC1,6,30.75443816,-0.31933,0.07655,-8.689416362,2.08303267,22.37017518 01043000_DHBD, C[C@H](NS(=O)(=O)N[C@@H](C(C)(C)C)P(=O)(Oc1ccccc1)Oc1ccccc1)C1CCCCC1,6,77.14130947,-0.32501,0.03638,-8.843977114,0.989950732,17.10212121 01043261_DHBD, C[C@H](NS(=O)(=O)N[C@H]1OC[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1,6,4.538487165,-0.32259,0.04976,-8.778125526,1.354039264,18.85682776 01043914_DHBD, C[C@H](NS(=O)(=O)Nc1nnc(-c2ccc(Cl)cc2Cl)s1)C1CCCCC1,6,5.428156593,-0.32539,-0.00937,-8.854317446,-0.254970818,11.1022838 01044020_DHBD, C[C@H](Nc1c(NC(=O)C(=O)C=O)c(=O)c1=O)c1cccc(Cl)c1,2,27.31446185,-0.31723,-0.07453,-8.632272422,-2.028065642,2.556941587 01044251_DHBD, C[C@H](Nc1c(NC(=O)COc2ccc(Cl)cc2Cl)c1=O)c1ccc(Br)cc1,4,8.785309944,-0.3051,0.00796,-8.30219814,0.216602744,13.3750091 01044353_DHBD, C[C@H](Nc1c(NC(=O)OCC(Cl)(Cl)Cl)c(=O)c(=O)c1=O)c1ccccc1,5,70.99126909,-0.31556,-0.0495,-8.586829384,-1.3469643,5.839475589 01044416_DHBD, C[C@H](Nc1c(NC(=O)[C@@H](C)c2ccc(-c3ccccc3)c(F)c2)c(=O)c(=O)c1=O)c1ccccc1,5,87.76859458,-0.30733,-0.05022,-8.362879562,-1.366556508,5.745051918 01044561_DHBD, C[C@H](Nc1c(NC(=O)c2c(F)cccc2F)c(=O)c1=O)c1ccccc1,2,38.99788314,-0.30151,-0.01477,-8.204509214,-0.401912378,10.39410627 01045055_DHBD, C[C@H](Nc1c(NC(=S)c2ccccc2)c(=O)c1=O)c1ccc(Br)cc1,2,32.32182563,-0.30092,-0.03334,-8.188454488,-0.907228076,7.958762423 01045080_DHBD, C[C@H](Nc1c(NC(C)(C)/C(=N/NC(=O)c2ccccc2O)N(C)c2ccccc2)c1=O)c1cccc(Cl)c1,4,33.15684481,-0.28328,-0.00609,-7.708445392,-0.165717426,11.53243608 01045117_DHBD, C[C@H](Nc1c(NC(C)(C)CC(C)(C)C)c(=O)c(=O)c1=O)c1ccccc1,5,43.9128007,-0.28263,-0.02342,-7.690757982,-0.637290988,9.259710776 01045490_DHBD, C[C@H](Nc1c(NCC(=O)O)c(=S)c1=S)C1CCCCC1,3,5.672177243,-0.2734,-0.00827,-7.43959676,-0.225038278,11.24654218 01045574_DHBD, C[C@H](Nc1c(NCC2CCCCC2)c1=O)C1CCCCC1,4,36.40287751,-0.27298,0.079,-7.428167972,2.1497006,22.69147795 01045687_DHBD, C[C@H](Nc1c(NCCCC(N)=O)c1=O)c1ccc(Br)cc1,4,29.52508686,-0.29255,0.02283,-7.96069507,0.621236262,15.32512019 01045796_DHBD, C[C@H](Nc1c(NCCCP(C)(C)=O)c(=S)c1=S)c1cccc(Cl)c1,3,2.297062496,-0.26081,0.00008,-7.097005234,0.002176912,12.34159448 01045805_DHBD, C[C@H](Nc1c(NCCCc2c[nH]cn2)c(=O)c(=O)c1=O)c1ccccc1,5,43.28115172,-0.2836,-0.02242,-7.71715304,-0.610079588,9.390854764 01045948_DHBD, C[C@H](Nc1c(NCCO)c(=O)c(=O)c1=O)c1cccc(Cl)c1,5,39.39957266,-0.29388,-0.03202,-7.996886232,-0.871309028,8.131872486 01046043_DHBD, C[C@H](Nc1c(NCCc2c[nH]c3ccccc23)c(=O)c(=O)c1=O)c1ccc(Br)cc1,5,30.28659497,-0.28073,-0.02339,-7.639056322,-0.636474646,9.263645096 01046169_DHBD, C[C@H](Nc1c(NCCc2ccccn2)c1=O)c1ccccc1,4,15.86398895,-0.27807,0.03838,-7.566673998,1.044373532,17.36440919 01046184_DHBD, C[C@H](Nc1c(NCCc2cccs2)c1=O)c1cccc(Cl)c1,4,33.30618121,-0.28178,0.03277,-7.667628292,0.891717578,16.62869142 01046308_DHBD, C[C@H](Nc1c(NC[C@@H]2CCCCC2=O)c(=S)c1=S)c1cccc(Cl)c1,3,3.60587469,-0.27325,-0.01269,-7.43551505,-0.345312666,10.66688576 01046625_DHBD, C[C@H](Nc1c(NCc2ccco2)c(=O)c1=O)c1ccccc1,2,6.902672608,-0.28919,0.03183,-7.869264766,0.866138862,16.50541607 01046886_DHBD, C[C@H](Nc1c(N[C@@H](CO)Cc2ccccc2)c(=O)c1=O)C1CCCCC1,2,27.06217479,-0.2756,0.03699,-7.49946184,1.006549686,17.18211905 01046980_DHBD, C[C@H](Nc1c(N[C@@H](NC(=O)C(F)(F)F)c2ccccn2)c(=O)c(=O)c1=O)c1cccc(Cl)c1,5,34.58524177,-0.2977,-0.03391,-8.10083378,-0.922738574,7.88401035 01047065_DHBD, C[C@H](Nc1c(N[C@@H](c2ccccc2)[C@@H](NOS(C)(=O)=O)c2ccccc2)c(=O)c1=O)c1ccccc1,2,19.46909717,-0.28967,0.01733,-7.882326238,0.471573562,14.60382826 01047094_DHBD, C[C@H](Nc1c(N[C@@H]2C(=O)N(C[C@]34C[C@H]5C[C@H](C[C@H](C5)C3)C4)c3ccccc3N(c3ccccc3)C2=O)c(=O)c1=O)C1CCCCC1,2,8.098170229,-0.27553,0.0226,-7.497557042,0.61497764,15.29495707 01047144_DHBD, C[C@H](Nc1c(N[C@@H]2CCCC[C@H]2/N=C/c2cc(OC(=O)C(C)(C)C)cc(C(C)(C)C)c2O)c(=O)c1=O)c1cccc(Cl)c1,2,0.921100294,-0.28386,-0.00302,-7.724228004,-0.082178428,11.93504812 01047564_DHBD, C[C@H](Nc1c(N[C@H](C)P(=O)(Oc2ccccc2)Oc2ccccc2)c(=S)c1=S)c1cccc(Cl)c1,3,7.337813022,-0.2741,-0.01223,-7.45864474,-0.332795422,10.72721199 01047666_DHBD, C[C@H](Nc1c(N[C@H](Cc2ccccc2)C(=O)O)c(=O)c(=O)c1=O)C1CCCCC1,5,19.0810867,-0.28932,-0.02924,-7.872802248,-0.795661336,8.49645277 01047697_DHBD, C[C@H](Nc1c(N[C@H](c2ccccc2)[C@H](N)c2ccccc2)c1=O)c1ccccc1,4,34.09953814,-0.2832,0.04546,-7.70626848,1.237030244,18.29290862 01048002_DHBD, C[C@H](Nc1c(Nc2c(Cl)c(Cl)cc(Cl)c2Cl)c(=O)c(=O)c1=O)C1CCCCC1,5,56.65648648,-0.29714,-0.04037,-8.085595396,-1.098524218,7.036820192 01048117_DHBD, C[C@H](Nc1c(Nc2c(F)cc(F)cc2F)c(=O)c(=O)c1=O)c1ccccc1,5,47.79708874,-0.29363,-0.03843,-7.990083382,-1.045734102,7.291239528 01048393_DHBD, C[C@H](Nc1c(Nc2cc(Cl)c(OC(F)(F)[C@@H](F)C(F)(F)F)cc2Cl)c(=O)c1=O)c1ccccc1,2,18.63152094,-0.29341,0.00121,-7.984096874,0.032925794,12.48978718 01048613_DHBD, C[C@H](Nc1c(Nc2ccc(-c3cn(Cc4ccccn4)nn3)cc2)c(=O)c(=O)c1=O)c1ccccc1,5,52.54116188,-0.27306,-0.036,-7.430344884,-0.9796104,7.609919417 01048832_DHBD, C[C@H](Nc1c(Nc2ccc(C(F)(F)F)cc2)c1=O)c1cccc(Cl)c1,4,28.39107618,-0.28746,0.01607,-7.822189044,0.437287198,14.43858683 01049063_DHBD, C[C@H](Nc1c(Nc2ccc(N3CCOCC3)cc2)c(=O)c1=O)c1ccc(Br)cc1,2,17.23965845,-0.25565,0.01696,-6.95659441,0.461505344,14.55530498 01049291_DHBD, C[C@H](Nc1c(Nc2ccc3c(c2)CC[C@@]32OC(=O)NC2=O)c(=S)c1=S)c1ccc(Br)cc1,3,30.23152511,-0.27445,-0.02288,-7.46816873,-0.622596832,9.330528529 01049315_DHBD, C[C@H](Nc1c(Nc2ccc3cc4ccccc4cc3c2)c(=O)c(=O)c1=O)c1ccc(Br)cc1,5,54.64724323,-0.26792,-0.04325,-7.290478288,-1.17689305,6.659125509 01049510_DHBD, C[C@H](Nc1c(Nc2cccc(C#Cc3ccccc3)n2)c(=O)c1=O)C1CCCCC1,2,43.72075626,-0.28779,-0.01777,-7.831168806,-0.483546578,10.0006743 01049648_DHBD, C[C@H](Nc1c(Nc2cccc3cccnc23)c1=O)c1cccc(Cl)c1,4,33.58687766,-0.2665,-0.00964,-7.2518381,-0.262317896,11.06687492 01049830_DHBD, C[C@H](Nc1c(Nc2ccccc2B(F)F)c(=O)c1=O)C1CCCCC1,2,4.590550944,-0.28024,-0.00736,-7.625722736,-0.200275904,11.36588321 01050102_DHBD, C[C@H](Nc1c(Nc2cccnc2Cl)c(=O)c1=O)C1CCCCC1,2,41.40655727,-0.28646,0.00646,-7.794977644,0.175785644,13.17829312 01050200_DHBD, C[C@H](Nc1c(Nc2nc(-c3ccccc3)nc3ccccc23)c(=O)c1=O)c1cccc(Cl)c1,2,41.44341715,-0.29046,-0.01768,-7.903823244,-0.481097552,10.01247726 01050296_DHBD, C[C@H](Nc1c(Nc2nc3ccccc3s2)c(=O)c1=O)c1cccc(Cl)c1,2,15.38879951,-0.28698,0.00006,-7.809127572,0.001632684,12.3389716 01050323_DHBD, C[C@H](Nc1c(Nc2nc[nH]n2)c(=O)c(=O)c1=O)c1ccc(Br)cc1,5,49.08913441,-0.29177,-0.03555,-7.939470178,-0.96736527,7.668934211 01051080_DHBD, C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)NC(=S)NC(c1ccccc1)(c1ccccc1)[C@@H]1OC(C)(C)O[C@H]1C(c1ccccc1)c1ccccc1,1,173.9134042,-0.29118,0.00945,-7.923415452,0.25714773,13.57041364 01051095_DHBD, C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)NC(=S)NCC(=O)O,1,39.01624403,-0.3266,-0.00838,-8.88724324,-0.228031532,11.23211634 01051239_DHBD, C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)NC(=S)N[C@H]1CC[C@@H](Oc2ccc(C(=O)O)cc2)CC1,1,167.9205754,-0.3072,0.00235,-8.35934208,0.06394679,12.63929133 01051307_DHBD, C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)NC(=S)Nc1ccc(C(N)=O)cc1,1,178.9108093,-0.31112,-0.02034,-8.466010768,-0.553479876,9.663634257 01051434_DHBD, C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)NS(=O)(=O)NC(=O)COc1ccc(Cl)cc1Cl,6,33.67251143,-0.30452,0.00939,-8.286415528,0.255515046,13.562545 01051858_DHBD, C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1c(NC(=O)C(C)(C)C)c1=O,4,2.477538559,-0.31303,0.00683,-8.517984542,0.185853862,13.22681639 01052094_DHBD, C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1c(NC(=O)c2ccccc2F)c1=O,4,1.926119966,-0.31086,-0.02106,-8.458935804,-0.573072084,9.569210586 01052173_DHBD, C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1c(NC(c2ccccc2)(c2ccccc2)c2ccccc2)c(=S)c1=S,3,41.73917839,-0.2968,-0.03561,-8.07634352,-0.968997954,7.661065572 01052357_DHBD, C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1c(NCCSCc2c[nH]cn2)c(=S)c1=S,3,21.20488464,-0.30056,-0.04945,-8.178658384,-1.34560373,5.846032788 01053589_DHBD, C[C@H]1CC[C@H](NC(=O)NCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC1,0,9.792908735,-0.33629,0.05977,-9.150921706,1.626425378,20.16957908 01054048_DHBD, C[C@H]1CC[C@H](NC(=S)Nc2cc3cccnc3c3ncccc23)CC1,1,31.50265976,-0.28992,-0.00133,-7.889129088,-0.036191162,12.15668145 01054391_DHBD, C[C@H]1CC[C@H](NS(=O)(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)CC1,6,11.5386852,-0.31975,0.00486,-8.70084515,0.132247404,12.96846274 01054487_DHBD, C[C@H]1CC[C@H](Nc2c(N/C(=N/c3ccccc3)c3ccccc3)c(=S)c2=S)CC1,3,41.12718246,-0.27067,-0.02083,-7.365309638,-0.566813462,9.599373703 01054795_DHBD, C[C@H]1CC[C@H](Nc2c(NC=C(c3ccc(F)cc3)c3ccc(F)cc3)c(=S)c2=S)CC1,3,2.749987594,-0.26321,-0.02334,-7.162312594,-0.635114076,9.270202295 01054862_DHBD, C[C@H]1CC[C@H](Nc2c(NCCCN3CCCC3=O)c(=O)c2=O)CC1,2,2.617208129,-0.27949,0.03542,-7.605314186,0.963827788,16.97622299 01054979_DHBD, C[C@H]1CC[C@H](Nc2c(NC[C@@H]3CCC4=NN(c5ccccc5)[C]N43)c(=S)c2=S)CC1,3,14.63801914,-0.27298,-0.01011,-7.428167972,-0.275107254,11.00523725 01055889_DHBD, C[C@H]1CCc2cccc(NC(=O)NCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c2N1,0,3.483749175,-0.2664,0.05062,-7.24911696,1.377441068,18.96961159 01056021_DHBD, C[C@H]1CCc2cccc(NC(=O)N[C@H](C)c3nc4ccc(F)cc4s3)c2N1,0,28.15814298,-0.27917,0.01849,-7.596606538,0.503138786,14.75595528 01056128_DHBD, C[C@H]1CCc2cccc(NC(=O)Nc3ccc4c(c3)CC[C@]43OC(=O)N(CC(=O)N4Cc5ccccc5CC[C@H]4C)C3=O)c2N1,0,19.22573446,-0.28128,0.03032,-7.654022592,0.825049648,16.30738865 01056142_DHBD, C[C@H]1CCc2cccc(NC(=O)Nc3cccc(CO)c3)c2N1,0,19.74703709,-0.27617,0.04377,-7.514972338,1.191042978,18.07127528 01057132_DHBD, C[C@H]1CCc2cccc(Nc3c(NC(=O)Cc4ccccc4)c3=O)c2N1,4,5.18782954,-0.2669,0.03613,-7.26272266,0.983147882,17.06933522 01057332_DHBD, C[C@H]1CCc2cccc(Nc3c(NC(=O)c4cn(C)nc4C(F)F)c3=O)c2N1,4,24.48598896,-0.26432,0.01368,-7.192517248,0.372251952,14.1251527 01057372_DHBD, C[C@H]1CCc2cccc(Nc3c(NC(c4ccc(Cl)cc4)c4ccc(Cl)cc4)c3=O)c2N1,4,27.74605458,-0.27765,0.02289,-7.55524521,0.622868946,15.33298883 01057420_DHBD, C[C@H]1CCc2cccc(Nc3c(NC4c5ccccc5C=Cc5ccccc54)c3=O)c2N1,4,9.883974187,-0.25975,-0.00304,-7.06816115,-0.082722656,11.93242524 01057858_DHBD, C[C@H]1CCc2cccc(Nc3c(N[C@@H]4CCCC[C@H]4/N=C/c4cc(C(C)(C)C)cc(C(C)(C)C)c4O)c(=O)c3=O)c2N1,2,-144.51597,-0.23427,-0.08113,-6.374814678,-2.207660882,1.691391272 01058035_DHBD, C[C@H]1CCc2cccc(Nc3c(N[C@H]4OC[C@@H](O)[C@H](O)[C@H]4O)c(=S)c3=S)c2N1,3,13.2394766,-0.27079,-0.01925,-7.368575006,-0.52381945,9.806581203 01058039_DHBD, C[C@H]1CCc2cccc(Nc3c(N[C@H]4[C@@H](COC(=O)n5ccnc5)C[C@H]5C[C@@H]4C5(C)C)c(=S)c3=S)c2N1,3,12.5246546,-0.27057,-0.00916,-7.362588498,-0.249256424,11.12982403 01058102_DHBD, C[C@H]1CCc2cccc(Nc3c(Nc4c(F)c(F)nc(F)c4F)c(=O)c3=O)c2N1,2,34.79087739,-0.2877,-0.01237,-7.82871978,-0.336605018,10.70885184 01058145_DHBD, C[C@H]1CCc2cccc(Nc3c(Nc4cc(C(C)(C)C)n(C)n4)c(=O)c(=O)c3=O)c2N1,5,48.24556473,-0.26142,-0.02454,-7.113604188,-0.667767756,9.112829511 01058313_DHBD, C[C@H]1CCc2cccc(Nc3c(Nc4ccc(Cl)cc4)c(=O)c(=O)c3=O)c2N1,5,53.34143004,-0.27571,-0.04073,-7.502455094,-1.108320322,6.989608357 01058504_DHBD, C[C@H]1CCc2cccc(Nc3c(Nc4ccccc4)c3=O)c2N1,4,10.07547811,-0.2626,0.04211,-7.14571364,1.145872054,17.85357626 01058533_DHBD, C[C@H]1CCc2cccc(Nc3c(Nc4ccccc4/N=C/c4ccc([N+](=O)[O-])cc4[N+](=O)[O-])c(=O)c(=O)c3=O)c2N1,5,49.73233944,-0.27145,-0.0674,-7.38653453,-1.83404836,3.491998217 01058641_DHBD, C[C@H]1CCc2cccc(Nc3c(Nc4nc(C(C)(C)C)c[nH]4)c(=O)c(=O)c3=O)c2N1,5,41.00522122,-0.27045,-0.05076,-7.35932313,-1.381250664,5.674234165 01058650_DHBD, C[C@H]1CCc2cccc(Nc3c(Nc4nc5c(Cl)cccc5s4)c(=O)c3=O)c2N1,2,37.44234644,-0.27684,-0.00417,-7.533203976,-0.113471538,11.78423253 01058922_DHBD, C[C@H]1COCCN1c1cc(CS(C)(=O)=O)nc(-c2ccc(NC(=O)N[C@@H]3CCCC[C@@H]3N)cc2)n1,0,25.12829406,-0.28721,0.00334,-7.815386194,0.090886076,12.76912388 01059429_DHBD, C[C@H]1COCCN1c1cc(CS(C)(=O)=O)nc(-c2ccc(NC(=S)Nc3ccc(-c4nc(CS(C)(=O)=O)cc(N5CCOC[C@@H]5C)n4)cc3)cc2)n1,1,47.71037043,-0.28512,-0.00664,-7.758514368,-0.180683696,11.46030688 01059605_DHBD, C[C@H]1COCCN1c1cc(CS(C)(=O)=O)nc(-c2ccc(NS(=O)(=O)NC(=O)c3cccc(F)c3)cc2)n1,6,33.32860092,-0.30563,-0.00781,-8.316620182,-0.212521034,11.30686842 01060696_DHBD, C[C@H]1COCCN1c1cc(CS(C)(=O)=O)nc(-c2ccc(Nc3c(N[C@@H](Cc4ccccc4)C(N)=O)c(=S)c3=S)cc2)n1,3,17.07747559,-0.26433,-0.02201,-7.192789362,-0.598922914,9.444623798 01060699_DHBD, C[C@H]1COCCN1c1cc(CS(C)(=O)=O)nc(-c2ccc(Nc3c(N[C@@H](Cc4ccccc4)[C@H]4CC(=O)N(C)N4C)c(=O)c3=O)cc2)n1,2,20.30231735,-0.27925,-0.00833,-7.59878345,-0.226670962,11.23867354 01061124_DHBD, C[C@H]1COCCN1c1cc(CS(C)(=O)=O)nc(-c2ccc(Nc3c(Nc4ccc(/N=N/c5ccccc5)cc4)c(=S)c3=S)cc2)n1,3,41.92648515,-0.26978,-0.04062,-7.341091492,-1.105327068,7.004034195 01061128_DHBD, C[C@H]1COCCN1c1cc(CS(C)(=O)=O)nc(-c2ccc(Nc3c(Nc4ccc(Br)c(C(F)(F)F)c4)c(=S)c3=S)cc2)n1,3,41.83999312,-0.27942,-0.03019,-7.603409388,-0.821512166,8.371865983 01061189_DHBD, C[C@H]1COCCN1c1cc(CS(C)(=O)=O)nc(-c2ccc(Nc3c(Nc4ccc(Cl)c([N+](=O)[O-])c4)c3=O)cc2)n1,4,49.11820846,-0.28451,-0.03378,-7.741915414,-0.919201092,7.901059068 01061331_DHBD, C[C@H]1COCCN1c1cc(CS(C)(=O)=O)nc(-c2ccc(Nc3c(Nc4cccc(B(O)O)c4)c(=O)c3=O)cc2)n1,2,32.26844573,-0.27544,-0.00977,-7.495108016,-0.265855378,11.0498262 01061394_DHBD, C[C@H]1COCCN1c1cc(CS(C)(=O)=O)nc(-c2ccc(Nc3c(Nc4ccccc4/N=C/c4c5ccccc5cc5ccccc45)c(=O)c(=O)c3=O)cc2)n1,5,68.44792133,-0.27162,-0.05345,-7.391160468,-1.45444933,5.321456839 01061586_DHBD, C[C@H]1COCCN1c1cc(CS(C)(=O)=O)nc(-c2ccc(Nc3c(Nc4nncs4)c(=O)c(=O)c3=O)cc2)n1,5,68.87170498,-0.29202,-0.04797,-7.946273028,-1.305330858,6.040125889 01062062_DHBD, C[C@H]1[C@H](NC(=S)NC(=O)c2ccccc2Br)C[C@@H]2C[C@H]1C2(C)C,1,41.8971046,-0.28977,0.00637,-7.885047378,0.173336618,13.16649016 01062187_DHBD, C[C@H]1[C@H](NC(=S)N[C@@H](NC(=O)C(F)(F)F)c2ccccn2)C[C@@H]2C[C@H]1C2(C)C,1,15.66148142,-0.2917,0.01339,-7.93756538,0.364360646,14.08712095 01062259_DHBD, C[C@H]1[C@H](NC(=S)Nc2cc(-c3ccccn3)cc(-c3ccccn3)c2)C[C@@H]2C[C@H]1C2(C)C,1,27.58585977,-0.27929,0.00772,-7.599871906,0.210072008,13.34353454 01062289_DHBD, C[C@H]1[C@H](NC(=S)Nc2ccc(Br)cn2)C[C@@H]2C[C@H]1C2(C)C,1,31.88168113,-0.2959,0.01484,-8.05185326,0.403817176,14.27727973 01062541_DHBD, C[C@H]1[C@H](NS(=O)(=O)NCCc2ccccc2Cl)C[C@@H]2C[C@H]1C2(C)C,6,12.77044046,-0.31786,0.04297,-8.649415604,1.169273858,17.96636009 01063311_DHBD, C[C@H]1[C@H](Nc2c(NCCSCc3[nH]cnc3Br)c2=O)C[C@@H]2C[C@H]1C2(C)C,4,31.74796841,-0.27474,0.04519,-7.476060036,1.229683166,18.25749974 01063368_DHBD, C[C@H]1[C@H](Nc2c(NCN3CCOCC3)c(=O)c(=O)c2=O)C[C@@H]2C[C@H]1C2(C)C,5,3.614034669,-0.28529,-0.02798,-7.763140306,-0.761374972,8.661694194 01063389_DHBD, C[C@H]1[C@H](Nc2c(NC[C@@H]3CCCN3)c(=O)c2=O)C[C@@H]2C[C@H]1C2(C)C,2,23.12535377,-0.27319,0.04296,-7.433882366,1.169001744,17.96504865 01063420_DHBD, C[C@H]1[C@H](Nc2c(NCc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)c(=O)c(=O)c2=O)C[C@@H]2C[C@H]1C2(C)C,5,38.28410179,-0.28154,-0.02258,-7.661097556,-0.614433412,9.369871726 01063620_DHBD, C[C@H]1[C@H](Nc2c(N[C@@H]3CCc4ccccc43)c(=O)c(=O)c2=O)C[C@@H]2C[C@H]1C2(C)C,5,44.90351343,-0.28506,-0.02298,-7.756881684,-0.625317972,9.317414131 01063772_DHBD, C[C@H]1[C@H](Nc2c(Nc3c(-c4ccccc4)nc(-c4ccccc4)nc3-c3ccccc3)c(=O)c(=O)c2=O)C[C@@H]2C[C@H]1C2(C)C,5,55.92113331,-0.28126,-0.03848,-7.653478364,-1.047094672,7.284682328 01064084_DHBD, C[C@H]1[C@H](Nc2c(Nc3ccc([N+](=O)[O-])cn3)c(=O)c(=O)c2=O)C[C@@H]2C[C@H]1C2(C)C,5,52.79182393,-0.30779,-0.06143,-8.375396806,-1.671596302,4.274927821 01064186_DHBD, C[C@H]1[C@H](Nc2c(Nc3cccc4cnccc34)c(=S)c2=S)C[C@@H]2C[C@H]1C2(C)C,3,31.2494436,-0.26882,-0.0189,-7.314968548,-0.51429546,9.852481599 01064393_DHBD, C[C@H]1[C@H](Nc2c(Nc3nnc(/C=C/c4ccccc4)s3)c(=O)c2=O)C[C@@H]2C[C@H]1C2(C)C,2,4.263621011,-0.27697,-0.023,-7.536741458,-0.6258622,9.314791251 01064888_DHBD, C[C@]1(N=C=O)CC[C@@H](CNC(=S)NS(=O)(=O)c2ncccc2OCC(F)(F)F)CC1,1,7.817644093,-0.29998,-0.01831,-8.162875772,-0.498240734,9.929856551 01065028_DHBD, C[C@]1(N=C=O)CC[C@@H](CNC(=S)Nc2ccccc2C(=O)Cc2cccc(Br)c2)CC1,1,28.67970537,-0.29311,-0.0211,-7.975933454,-0.57416054,9.563964827 01065045_DHBD, C[C@]1(N=C=O)CC[C@@H](CNC(=S)Nc2nc(O)cc(-c3ccccc3)n2)CC1,1,42.90230095,-0.29069,0.0006,-7.910081866,0.01632684,12.40978935 01065255_DHBD, C[C@]1(N=C=O)CC[C@@H](CNS(=O)(=O)Nc2c(F)c(F)c(F)c(F)c2F)CC1,6,133.4498334,-0.3453,0.00909,-9.39609642,0.247351626,13.5232018 01065787_DHBD, C[C@]1(N=C=O)CC[C@@H](CNc2c(NCCN(Cc3ccccn3)Cc3ccccn3)c(=O)c(=O)c2=O)CC1,5,41.4210687,-0.28852,-0.02986,-7.851033128,-0.812532404,8.415143498 01065845_DHBD, C[C@]1(N=C=O)CC[C@@H](CNc2c(NCCc3ccc(O)c(O)c3)c(=S)c2=S)CC1,3,21.66509013,-0.27156,-0.00795,-7.389527784,-0.21633063,11.28850826 01067055_DHBD, C[NH+](C)[C@@H]1CCCC[C@@H]1NC(=O)Nc1nccs1,0,39.99570448,-0.28989,0.03782,-7.888312746,1.029135148,17.29096856 01067355_DHBD, C[NH+](C)[C@@H]1CCCC[C@@H]1NC(=S)Nc1ccc(O)cc1,1,27.26249842,-0.27855,0.04326,-7.57973547,1.177165164,18.00439185 01067610_DHBD, C[NH+](C)[C@@H]1CCCC[C@@H]1NS(=O)(=O)N[C@@H](CO)C(=O)O,6,133.53606,-0.34055,0.05232,-9.26684227,1.423700448,19.19255637 01067637_DHBD, C[NH+](C)[C@@H]1CCCC[C@@H]1NS(=O)(=O)N[C@H](C(=O)N1CCC[C@@H]1c1ccccc1)C(C)(C)C,6,-83.54806,-0.27517,0.04714,-7.487760938,1.282745396,18.51323052 01067655_DHBD, C[NH+](C)[C@@H]1CCCC[C@@H]1NS(=O)(=O)N[C@H]1c2ccccc2C[C@H]1O,6,-80.83519,-0.28958,0.03687,-7.879877212,1.003284318,17.16638177 01067657_DHBD, C[NH+](C)[C@@H]1CCCC[C@@H]1NS(=O)(=O)N[C@]12CC[C@H](CC1=O)C2(C)C,6,-108.30615,-0.28646,0.02992,-7.794977644,0.814165088,16.25493106 01067759_DHBD, C[NH+](C)[C@@H]1CCCC[C@@H]1NS(=O)(=O)Nc1cccc2cnccc12,6,95.67145675,-0.29159,0.00107,-7.934572126,0.029116198,12.47142702 01068261_DHBD, C[NH+](C)[C@@H]1CCCC[C@@H]1Nc1c(NCCCc2c[nH]cn2)c(=O)c1=O,2,11.53332401,-0.26391,0.05038,-7.181360574,1.370910332,18.93813704 01068502_DHBD, C[NH+](C)[C@@H]1CCCC[C@@H]1Nc1c(N[C@@H](Cc2c[nH]cn2)C(=O)O)c(=S)c1=S,3,4.401484697,-0.26958,-0.00841,-7.335649212,-0.228847874,11.22818203 01068537_DHBD, C[NH+](C)[C@@H]1CCCC[C@@H]1Nc1c(N[C@@H]2C(=O)N(C[C@]34C[C@H]5C[C@H](C[C@H](C5)C3)C4)c3ccccc3N(c3ccccc3)C2=O)c(=O)c1=O,2,20.08441458,-0.26789,0.0241,-7.289661946,0.65579474,15.49167305 01068553_DHBD, C[NH+](C)[C@@H]1CCCC[C@@H]1Nc1c(N[C@@H]2CCCC[C@H]2N)c(=O)c1=O,2,33.26931881,-0.27418,0.03906,-7.460821652,1.062877284,17.4535871 01068642_DHBD, C[NH+](C)[C@@H]1CCCC[C@@H]1Nc1c(N[C@H]2CCCC[C@H]2[NH+](C)C)c(=S)c1=S,3,2.417266612,-0.26138,0.00051,-7.112515732,0.013877814,12.39798639 01068908_DHBD, C[NH+](C)[C@@H]1CCCC[C@@H]1Nc1c(Nc2ccc(C/C=N\OC(C)(C)C)cc2)c(=O)c(=O)c1=O,5,60.48936977,-0.27744,-0.03098,-7.549530816,-0.843009172,8.268262233 01070281_DHBD, C[Si](C)(C)C#CC#Cc1ccccc1NS(=O)(=O)Nc1cccs1,6,5.567171044,-0.29258,-0.01224,-7.961511412,-0.333067536,10.72590055 01070408_DHBD, C[Si](C)(C)C#CC#Cc1ccccc1Nc1c(NC(=O)OCc2ccccc2)c1=O,4,56.48551707,-0.28839,-0.0123,-7.847495646,-0.33470022,10.71803191 01070515_DHBD, C[Si](C)(C)C#CC#Cc1ccccc1Nc1c(NC(=O)c2cccc3ccccc23)c(=S)c1=S,3,40.22852689,-0.28167,-0.03415,-7.664635038,-0.92926931,7.852535793 01070699_DHBD, C[Si](C)(C)C#CC#Cc1ccccc1Nc1c(NCCCc2c[nH]cn2)c(=S)c1=S,3,6.321423373,-0.26136,-0.02504,-7.111971504,-0.681373456,9.047257517 01071029_DHBD, C[Si](C)(C)C#CC#Cc1ccccc1Nc1c(N[C@H]2OC[C@@H](O)[C@H](O)[C@H]2O)c(=O)c(=O)c1=O,5,55.3542406,-0.28846,-0.03295,-7.849400444,-0.89661563,8.009908578 01071085_DHBD, C[Si](C)(C)C#CC#Cc1ccccc1Nc1c(Nc2c(F)c(F)cc(F)c2F)c(=O)c(=O)c1=O,5,106.5595856,-0.29165,-0.05103,-7.93620481,-1.388597742,5.638825288 01071416_DHBD, C[Si](C)(C)C#CC#Cc1ccccc1Nc1c(Nc2cccc3cccnc23)c1=O,4,0.037712367,-0.26776,-0.00943,-7.286124464,-0.256603502,11.09441516 01072013_DHBD, Cc1[nH]c2c(NC(=O)Nc3ccc4cccnc4n3)cccc2c1C,0,17.45100426,-0.26443,-0.01268,-7.195510502,-0.345040552,10.6681972 01072062_DHBD, Cc1[nH]c2c(NC(=O)Nc3cccnc3Cl)cccc2c1C,0,4.388428712,-0.27374,0.0234,-7.448848636,0.63674676,15.39987226 01072218_DHBD, Cc1[nH]c2c(NC(=S)NCCCN3CCCC[C@H]3C)cccc2c1C,1,4.82465672,-0.28186,0.02966,-7.669805204,0.807090124,16.22083362 01073173_DHBD, Cc1[nH]c2c(Nc3c(NC(=O)[C@H](c4ccc(Cl)cc4)C(C)C)c(=O)c(=O)c3=O)cccc2c1C,5,87.41313454,-0.27929,-0.05284,-7.599871906,-1.437850376,5.401454671 01073711_DHBD, Cc1[nH]c2c(Nc3c(NCc4cc(C(C)(C)C)c(O)c(C(C)(C)C)c4)c(=S)c3=S)cccc2c1C,3,7.827335012,-0.26913,-0.01505,-7.323404082,-0.40953157,10.35738595 01073752_DHBD, Cc1[nH]c2c(Nc3c(NCc4ccccc4[N+](=O)[O-])c3=O)cccc2c1C,4,20.81578291,-0.2552,-0.03914,-6.94434928,-1.065054196,7.198127297 01073886_DHBD, Cc1[nH]c2c(Nc3c(N[C@@H](c4ccccc4)[C@@H](NOS(C)(=O)=O)c4ccccc4)c(=O)c3=O)cccc2c1C,2,1.085049005,-0.2801,0.01956,-7.62191314,0.532254984,14.89627935 01073968_DHBD, Cc1[nH]c2c(Nc3c(N[C@@H]4N(C)C(c5ccc(F)cc5)=NC4(C(F)(F)F)C(F)(F)F)c3=O)cccc2c1C,4,13.88076476,-0.28087,0.00989,-7.642865918,0.269120746,13.62811699 01074303_DHBD, Cc1[nH]c2c(Nc3c(Nc4cc(F)cc(F)c4Cl)c(=S)c3=S)cccc2c1C,3,35.61264497,-0.27637,-0.02212,-7.520414618,-0.601916168,9.43019796 01074469_DHBD, Cc1[nH]c2c(Nc3c(Nc4ccc(Oc5ccc(C(F)(F)F)cc5Cl)cc4F)c(=O)c(=O)c3=O)cccc2c1C,5,51.95014206,-0.27844,-0.04519,-7.576742216,-1.229683166,6.404706174 01074620_DHBD, Cc1[nH]c2c(Nc3c(Nc4ccccc4)c3=O)cccc2c1C,4,12.22534073,-0.26724,0.03552,-7.271974536,0.966548928,16.98933739 01075410_DHBD, Cc1c(NC(=S)NC=O)c(=O)n(-c2ccccc2)n1C,1,17.42536107,-0.29597,0.00841,-8.053758058,0.228847874,13.43402389 01075554_DHBD, Cc1c(NC(=S)N[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)c(=O)n(-c2ccccc2)n1C,1,4.22076035,-0.28114,0.00959,-7.650212996,0.260957326,13.5887738 01075734_DHBD, Cc1c(NC(=S)Nc2nc(=O)n(Cc3ccccc3)c(=O)[nH]2)c(=O)n(-c2ccccc2)n1C,1,51.25972246,-0.30352,-0.0092,-8.259204128,-0.25034488,11.12457828 01075857_DHBD, Cc1c(NS(=O)(=O)NC2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)c(=O)n(-c2ccccc2)n1C,6,61.94173584,-0.29489,0.01358,-8.024369746,0.369530812,14.1120383 01076542_DHBD, Cc1c(Nc2c(NC(C)C)c(=O)c2=O)c(=O)n(-c2ccccc2)n1C,2,35.97092645,-0.27035,0.02268,-7.35660199,0.617154552,15.30544859 01076713_DHBD, Cc1c(Nc2c(NCCCNC(=O)C(C)(C)C)c(=O)c(=O)c2=O)c(=O)n(-c2ccccc2)n1C,5,42.54433697,-0.27964,-0.03979,-7.609395896,-1.082741606,7.112883705 01076803_DHBD, Cc1c(Nc2c(NCCc3ccc(O)cc3)c(=S)c2=S)c(=O)n(-c2ccccc2)n1C,3,17.43266382,-0.26798,-0.01228,-7.292110972,-0.334155992,10.72065479 01076865_DHBD, Cc1c(Nc2c(NC[C@@H]3CCCO3)c(=O)c(=O)c2=O)c(=O)n(-c2ccccc2)n1C,5,41.70062227,-0.2747,-0.03496,-7.47497158,-0.951310544,7.746309163 01076978_DHBD, Cc1c(Nc2c(NS(=O)c3c(C(C)C)cc(C(C)C)cc3C(C)C)c(=O)c2=O)c(=O)n(-c2ccccc2)n1C,2,38.8890934,-0.27648,0.01114,-7.523407872,0.303134996,13.79204698 01077588_DHBD, Cc1c(Nc2c(Nc3ccc(Cl)cc3)c2=O)c(=O)n(-c2ccccc2)n1C,4,30.12037986,-0.26981,0.01559,-7.341907834,0.424225726,14.37563772 01077755_DHBD, Cc1c(Nc2c(Nc3cccc4c(OCC(C)C)cc(C(=O)NCc5c(F)c(F)c(F)c(F)c5F)nc34)c(=S)c2=S)c(=O)n(-c2ccccc2)n1C,3,67.23205482,-0.26999,-0.09028,-7.346805886,-2.456645192,0.491423788 01077814_DHBD, Cc1c(Nc2c(Nc3ccccc3/N=C/c3ccc(Cl)cc3)c(=O)c2=O)c(=O)n(-c2ccccc2)n1C,2,11.6971626,-0.27624,-0.01301,-7.516877136,-0.354020314,10.62491968 01077906_DHBD, Cc1c(Nc2c(Nc3nc(-c4ccc(Br)cc4)cs3)c(=O)c2=O)c(=O)n(-c2ccccc2)n1C,2,65.16881877,-0.28436,-0.00858,-7.737833704,-0.233473812,11.20588755 01077943_DHBD, Cc1c(Nc2c(Nc3nc4ccccc4[nH]3)c(=S)c2=S)c(=O)n(-c2ccccc2)n1C,3,49.73251846,-0.27455,-0.0218,-7.47088987,-0.59320852,9.472164036 01081530_DHBD, Cc1cc(-c2ccccc2)nc(NC(=O)N[C@@H]2CCCC[C@H]2N(C)CCO)n1,0,46.89422274,-0.30139,0.00042,-8.201243846,0.011428788,12.38618343 01081754_DHBD, Cc1cc(-c2ccccc2)nc(NC(=O)Nc2nc(-c3ccccc3)n[nH]2)n1,0,25.18065453,-0.29398,-0.00938,-7.999607372,-0.255242932,11.10097236 01082436_DHBD, Cc1cc(-c2ccccc2)nc(NS(=O)(=O)NCCc2cccs2)n1,6,34.77805973,-0.31459,-0.00837,-8.560434326,-0.227759418,11.23342778 01083145_DHBD, Cc1cc(-c2ccccc2)nc(Nc2c(NC(c3cc4ccccc4c4ccccc34)c3cc4ccccc4c4ccccc34)c(=S)c2=S)n1,3,43.1761934,-0.27137,-0.01833,-7.384357618,-0.498784962,9.927233671 01083713_DHBD, Cc1cc(-c2ccccc2)nc(Nc2c(N[C@@H]3CCCC[C@H]3P(c3ccccc3)c3ccccc3)c(=S)c2=S)n1,3,26.97477676,-0.26673,-0.01594,-7.258096722,-0.433749716,10.2406678 01083731_DHBD, Cc1cc(-c2ccccc2)nc(Nc2c(N[C@@H]3CCc4ccccc43)c(=O)c(=O)c2=O)n1,5,53.54987455,-0.29234,-0.03774,-7.954980676,-1.026958236,7.381728879 01084193_DHBD, Cc1cc(-c2ccccc2)nc(Nc2c(Nc3ccc(C(=O)O)cc3)c(=S)c2=S)n1,3,63.58256041,-0.28105,-0.0305,-7.64776397,-0.8299477,8.331211347 01084906_DHBD, Cc1cc(=O)[nH]c(NC(=O)NCc2ccc(Cl)cc2)n1,0,17.74689825,-0.30684,0.02109,-8.349545976,0.573888426,15.09692965 01084975_DHBD, Cc1cc(=O)[nH]c(NC(=O)N[C@H](C(=O)NC(C)C)C(C)(C)C)n1,0,12.8236093,-0.30075,0.03129,-8.18382855,0.851444706,16.43459832 01085205_DHBD, Cc1cc(=O)[nH]c(NC(=O)Nc2nncs2)n1,0,24.90282861,-0.31316,-0.0025,-8.521522024,-0.0680285,12.00324299 01085365_DHBD, Cc1cc(=O)[nH]c(NC(=S)NCCc2ccc(O)cc2)n1,1,32.55429343,-0.29828,0.01044,-8.116616392,0.284087016,13.70024618 01085484_DHBD, Cc1cc(=O)[nH]c(NC(=S)N[C@H](Cc2ccccc2)C(=O)O)n1,1,32.55480071,-0.31087,-0.01371,-8.459207918,-0.373068294,10.53311889 01085530_DHBD, Cc1cc(=O)[nH]c(NC(=S)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1,1,28.93840777,-0.31588,-0.02605,-8.595537032,-0.70885697,8.91480209 01085642_DHBD, Cc1cc(=O)[nH]c(NC(=S)Nc2ccccc2/N=C/c2ccccc2)n1,1,46.02151566,-0.29933,-0.01105,-8.145188362,-0.30068597,10.8819619 01085909_DHBD, Cc1cc(=O)[nH]c(NS(=O)(=O)N[C@@H](CCc2ccccc2)P(=O)(Oc2ccccc2)Oc2ccccc2)n1,6,162.0995462,-0.31619,0.01748,-8.603972566,0.475655272,14.62349986 01086442_DHBD, Cc1cc(=O)[nH]c(Nc2c(NC(=O)c3cccc(C(F)(F)F)c3)c2=O)n1,4,20.92063713,-0.30612,-0.03296,-8.329953768,-0.896887744,8.008597138 01086618_DHBD, Cc1cc(=O)[nH]c(Nc2c(NC3c4ccccc4C=Cc4ccccc43)c2=O)n1,4,35.19693661,-0.29655,-0.00967,-8.06954067,-0.263134238,11.0629406 01086982_DHBD, Cc1cc(=O)[nH]c(Nc2c(NS(=O)(=O)c3ccccc3Cl)c2=O)n1,4,11.63022239,-0.31102,-0.01275,-8.463289628,-0.34694535,10.65901712 01087030_DHBD, Cc1cc(=O)[nH]c(Nc2c(N[C@@H](CCc3ccccc3)P(=O)(Oc3ccccc3)Oc3ccccc3)c2=O)n1,4,17.44498436,-0.29761,0.02022,-8.098384754,0.550214508,14.98283438 01087208_DHBD, Cc1cc(=O)[nH]c(Nc2c(N[C@H](C(=O)O)C(C)C)c(=O)c2=O)n1,2,40.03561949,-0.30511,-0.01049,-8.302470254,-0.285447586,10.95540253 01087363_DHBD, Cc1cc(=O)[nH]c(Nc2c(Nc3c(C(C)C)cccc3C(C)C)c(=O)c(=O)c2=O)n1,5,44.03762496,-0.30119,-0.0591,-8.195801566,-1.60819374,4.580493311 01087678_DHBD, Cc1cc(=O)[nH]c(Nc2c(Nc3ccc(N(C)C)cc3)c2=O)n1,4,0.102784738,-0.26011,0.02094,-7.077957254,0.569806716,15.07725805 01087776_DHBD, Cc1cc(=O)[nH]c(Nc2c(Nc3ccc4cccnc4c3O)c(=O)c2=O)n1,2,0.027781245,-0.28871,-0.02392,-7.856203294,-0.650896688,9.194138783 01087825_DHBD, Cc1cc(=O)[nH]c(Nc2c(Nc3cccc(F)c3F)c(=S)c2=S)n1,3,22.05168864,-0.29305,-0.03916,-7.97430077,-1.065598424,7.195504417 01088004_DHBD, Cc1cc(=O)[nH]c(Nc2c(Nc3nc(-c4ccccc4)n[nH]3)c(=O)c2=O)n1,2,64.7716521,-0.30769,-0.01599,-8.372675666,-0.435110286,10.2341106 01088162_DHBD, Cc1cc(=O)c(O)c(CNC(=O)NC(=O)Cc2ccccc2)n1C,0,12.97033821,-0.29141,0.02815,-7.929674074,0.76600091,16.0228062 01088246_DHBD, Cc1cc(=O)c(O)c(CNC(=O)NCC(=O)O)n1C,0,38.61421891,-0.28605,0.03455,-7.78382097,0.94015387,16.86212772 01088286_DHBD, Cc1cc(=O)c(O)c(CNC(=O)NCCc2ccc(O)c(O)c2)n1C,0,4.961583845,-0.28412,0.03661,-7.731302968,0.996209354,17.13228433 01088469_DHBD, Cc1cc(=O)c(O)c(CNC(=O)Nc2ccc(/C=[N+](\[O-])C(C)(C)C)cc2)n1C,0,21.88782547,-0.26725,0.01093,-7.27224665,0.297420602,13.76450674 01088886_DHBD, Cc1cc(=O)c(O)c(CNC(=S)Nc2c(Cl)c(Cl)cc(Cl)c2Cl)n1C,1,43.75279356,-0.28981,0.00645,-7.886135834,0.17551353,13.17698168 01089248_DHBD, Cc1cc(=O)c(O)c(CNS(=O)(=O)NS(C)(=O)=O)n1C,6,57.85179386,-0.28218,0.03079,-7.678512852,0.837839006,16.36902633 01089308_DHBD, Cc1cc(=O)c(O)c(CNS(=O)(=O)N[C@H](C)c2cccc3ccccc23)n1C,6,2.984094126,-0.28422,0.00003,-7.734024108,0.000816342,12.33503728 01089457_DHBD, Cc1cc(=O)c(O)c(CNS(=O)(=O)Nc2ccccc2/N=C/C=C/c2ccc(N(C)C)cc2)n1C,6,8.708035642,-0.25934,-0.02552,-7.057004476,-0.694434928,8.984308403 01089660_DHBD, Cc1cc(=O)c(O)c(CNc2c(NC(=O)[C@@H]3SC(N)=C(C#N)[C@H]3c3cccs3)c(=S)c2=S)n1C,3,26.923644,-0.29004,-0.03697,-7.892394456,-1.006005458,7.482709749 01089853_DHBD, Cc1cc(=O)c(O)c(CNc2c(NC(CO)CO)c2=O)n1C,4,7.028793889,-0.28759,0.02933,-7.825726526,0.798110362,16.1775561 01090166_DHBD, Cc1cc(=O)c(O)c(CNc2c(NC[C@@H]3CCCO3)c(=O)c(=O)c2=O)n1C,5,25.6773105,-0.29655,-0.03732,-8.06954067,-1.015529448,7.436809353 01090365_DHBD, Cc1cc(=O)c(O)c(CNc2c(N[C@@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C(C)(C)C)c2=O)n1C,4,18.85547324,-0.29013,0.01177,-7.894843482,0.320278178,13.87466769 01091070_DHBD, Cc1cc(=O)c(O)c(CNc2c(Nc3cccc4c(OCC(C)C)cc(C(=O)NCc5c(F)c(F)c(F)c(F)c5F)nc34)c(=O)c(=O)c2=O)n1C,5,60.58571648,-0.29083,-0.04828,-7.913891462,-1.313766392,5.999471253 01091187_DHBD, Cc1cc(=O)c(O)c(CNc2c(Nc3ccccc3N)c(=O)c2=O)n1C,2,1.964957774,-0.29053,0.01424,-7.905728042,0.387490336,14.19859334 01091274_DHBD, Cc1cc(=O)c(O)c(CNc2c(Nc3nc[nH]n3)c(=O)c(=O)c2=O)n1C,5,44.22842738,-0.29216,-0.04018,-7.950082624,-1.093354052,7.06173755 01091436_DHBD, Cc1cc(=O)c(OCc2ccccc2)c(CNC(=O)NC2CCCCC2)n1C,0,5.74520047,-0.28272,0.03798,-7.693207008,1.033488972,17.31195159 01091558_DHBD, Cc1cc(=O)c(OCc2ccccc2)c(CNC(=O)N[C@@H]2CCCC[C@H]2/N=C/c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)n1C,0,19.99697789,-0.2664,0.0088,-7.24911696,0.23946032,13.48517005 01091903_DHBD, Cc1cc(=O)c(OCc2ccccc2)c(CNC(=S)NCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)n1C,1,5.18921682,-0.29108,0.02864,-7.920694312,0.779334496,16.08706675 01092188_DHBD, Cc1cc(=O)c(OCc2ccccc2)c(CNC(=S)Nc2cccc3cc(C(=O)Nc4ccccc4)[nH]c23)n1C,1,17.14377885,-0.28181,-0.00626,-7.668444634,-0.170343364,11.5101416 01092212_DHBD, Cc1cc(=O)c(OCc2ccccc2)c(CNC(=S)Nc2ccccc2N)n1C,1,14.01119286,-0.28246,0.0267,-7.686132044,0.72654438,15.83264742 01092392_DHBD, Cc1cc(=O)c(OCc2ccccc2)c(CNS(=O)(=O)NCCSCc2ccc(CN(C)C)o2)n1C,6,75.51662875,-0.28896,0.03103,-7.863006144,0.844369742,16.40050088 01092630_DHBD, Cc1cc(=O)c(OCc2ccccc2)c(CNS(=O)(=O)Nc2ccc3sc(N(C)C(=O)OC(C)(C)C)nc3c2I)n1C,6,4.053224898,-0.28428,0.00495,-7.735656792,0.13469643,12.98026569 01092715_DHBD, Cc1cc(=O)c(OCc2ccccc2)c(CNc2c(NC(=Nc3cc([N+](=O)[O-])ccc3Cl)c3ccccc3)c(=O)c2=O)n1C,2,27.98048322,-0.29758,-0.03594,-8.097568412,-0.977977716,7.617788056 01093184_DHBD, Cc1cc(=O)c(OCc2ccccc2)c(CNc2c(NCCCC(=O)O)c(=S)c2=S)n1C,3,6.309802867,-0.27369,-0.01205,-7.447488066,-0.32789737,10.75081791 01093212_DHBD, Cc1cc(=O)c(OCc2ccccc2)c(CNc2c(NCCCNC(=O)C(C)(C)C)c(=S)c2=S)n1C,3,24.78182032,-0.26217,-0.00034,-7.134012738,-0.009251876,12.286514 01093438_DHBD, Cc1cc(=O)c(OCc2ccccc2)c(CNc2c(NCc3ccco3)c(=O)c(=O)c2=O)n1C,5,25.48469421,-0.29095,-0.03157,-7.91715683,-0.859063898,8.19088728 01094104_DHBD, Cc1cc(=O)c(OCc2ccccc2)c(CNc2c(Nc3ccc(F)c(Cl)c3)c(=S)c2=S)n1C,3,32.55387971,-0.27864,-0.02891,-7.582184496,-0.786681574,8.539730286 01094420_DHBD, Cc1cc(=O)c(OCc2ccccc2)c(CNc2c(Nc3nc(-c4ccc(Br)cc4)cs3)c(=S)c2=S)n1C,3,36.40874424,-0.28439,-0.03485,-7.738650046,-0.94831729,7.760735002 01095116_DHBD, Cc1cc(=O)nc(NC(=S)NC2CCCCC2)[nH]1,1,5.710979344,-0.31052,0.01491,-8.449683928,0.405721974,14.28645981 01095803_DHBD, Cc1cc(=O)nc(NS(=O)(=O)Nc2c3ccccc3nc3ccccc23)[nH]1,6,3.515053187,-0.29804,-0.04648,-8.110085656,-1.264785872,6.23553043 01095958_DHBD, Cc1cc(=O)nc(NS(=O)(=O)Nc2ncc(C)s2)[nH]1,6,24.32733881,-0.3166,0.00857,-8.61512924,0.233201698,13.45500693 01096434_DHBD, Cc1cc(=O)nc(Nc2c(NCC(=O)OC(C)(C)C)c(=S)c2=S)[nH]1,3,4.595172944,-0.29395,-0.03788,-7.99879103,-1.030767832,7.363368721 01096560_DHBD, Cc1cc(=O)nc(Nc2c(NCCSCc3[nH]cnc3Br)c(=O)c(=O)c2=O)[nH]1,5,31.391043,-0.312,-0.06328,-8.4899568,-1.721937392,4.032311444 01096844_DHBD, Cc1cc(=O)nc(Nc2c(N[C@@H](Cc3ccccc3)c3ccccc3)c(=O)c(=O)c2=O)[nH]1,5,41.18875993,-0.30226,-0.04547,-8.224917764,-1.237302358,6.367985857 01097465_DHBD, Cc1cc(=O)nc(Nc2c(Nc3ccc(N4CCOCC4)c(F)c3)c(=O)c2=O)[nH]1,2,0.580051041,-0.27701,-0.01577,-7.537829914,-0.429123778,10.26296228 01097501_DHBD, Cc1cc(=O)nc(Nc2c(Nc3ccc(S(N)(=O)=O)cc3)c(=O)c2=O)[nH]1,2,4.097205395,-0.31736,-0.03457,-8.635809904,-0.940698098,7.797455318 01097591_DHBD, Cc1cc(=O)nc(Nc2c(Nc3cccc(C)c3C)c2=O)[nH]1,4,56.37477554,-0.28335,0.03035,-7.71035019,0.82586599,16.31132297 01098417_DHBD, Cc1cc(C)c(C(=O)NC(=S)NC(=O)CCCBr)c(C)c1,1,40.77441547,-0.29329,-0.00635,-7.980831506,-0.17279239,11.49833864 01098677_DHBD, Cc1cc(C)c(C(=O)NC(=S)N[C@H](Cc2ccccc2)C(=O)O)c(C)c1,1,23.3601476,-0.30953,-0.00339,-8.422744642,-0.092246646,11.88652484 01098801_DHBD, Cc1cc(C)c(C(=O)NC(=S)Nc2ccc3ccc4cccc5ccc2c3c45)c(C)c1,1,48.52949788,-0.27101,-0.02371,-7.374561514,-0.645182294,9.22167902 01099073_DHBD, Cc1cc(C)c(C(=O)NS(=O)(=O)NC[C@@]2(O)[C@H]([C@@H]3COC(C)(C)O3)O[C@H]3OC(C)(C)O[C@H]32)c(C)c1,6,41.40421358,-0.33292,0.0137,-9.059219288,0.37279618,14.12777558 01099273_DHBD, Cc1cc(C)c(C(=O)NS(=O)(=O)Nc2ccc(Cl)cn2)c(C)c1,6,55.88420319,-0.32229,0.01026,-8.769962106,0.279188964,13.67664027 01099277_DHBD, Cc1cc(C)c(C(=O)NS(=O)(=O)Nc2ccc(I)cc2)c(C)c1,6,3.140786803,-0.31329,0.01069,-8.525059506,0.290889866,13.73303218 01099529_DHBD, Cc1cc(C)c(C(=O)Nc2c(NC(=O)Oc3ccccc3)c2=O)c(C)c1,4,75.36364981,-0.31204,0.01623,-8.491045256,0.441641022,14.45956987 01099763_DHBD, Cc1cc(C)c(C(=O)Nc2c(NC(CO)(CO)CO)c(=O)c2=O)c(C)c1,2,33.23816713,-0.30481,-0.00545,-8.294306834,-0.14830213,11.61636823 01099832_DHBD, Cc1cc(C)c(C(=O)Nc2c(NC3c4ccccc4C=Cc4ccccc43)c(=S)c2=S)c(C)c1,3,5.394119679,-0.28382,-0.03094,-7.723139548,-0.841920716,8.273507992 01099918_DHBD, Cc1cc(C)c(C(=O)Nc2c(NCCCN3CCCC3=O)c(=O)c(=O)c2=O)c(C)c1,5,60.80447721,-0.31225,-0.05378,-8.49675965,-1.463429092,5.278179323 01099919_DHBD, Cc1cc(C)c(C(=O)Nc2c(NCCCN3CCCC3=O)c(=O)c2=O)c(C)c1,2,170.7096579,-0.29083,-0.00036,-7.913891462,-0.009796104,12.28389112 01100036_DHBD, Cc1cc(C)c(C(=O)Nc2c(NCCc3cccs3)c(=S)c2=S)c(C)c1,3,43.55089874,-0.28321,-0.02967,-7.706540594,-0.807362238,8.440060856 01100296_DHBD, Cc1cc(C)c(C(=O)Nc2c(N[C@@H](c3ccccc3)[C@@H](NOS(C)(=O)=O)c3ccccc3)c(=S)c2=S)c(C)c1,3,28.73960061,-0.27707,-0.02639,-7.539462598,-0.718108846,8.870213134 01100394_DHBD, Cc1cc(C)c(C(=O)Nc2c(N[C@H](C(=O)N(C)C)C(C)(C)C)c(=O)c(=O)c2=O)c(C)c1,5,88.02097789,-0.30389,-0.04409,-8.269272346,-1.199750626,6.54896456 01101268_DHBD, Cc1cc(C)c(C(=O)Nc2c(Nc3nc(C)cc(=O)[nH]3)c(=S)c2=S)c(C)c1,3,51.83450605,-0.29398,-0.03462,-7.999607372,-0.942058668,7.790898119 01102134_DHBD, Cc1cc(C)c(NC(=S)N[C@@H]2N(C)C(c3ccc(F)cc3)=NC2(C(F)(F)F)C(F)(F)F)c(C)c1,1,32.66088994,-0.29723,0.00735,-8.088044422,0.20000379,13.29501126 01102139_DHBD, Cc1cc(C)c(NC(=S)N[C@H](C(=O)N(CC(C)C)CC(C)C)C(C)(C)C)c(C)c1,1,27.21617077,-0.28592,0.04387,-7.780283488,1.193764118,18.08438968 01102312_DHBD, Cc1cc(C)c(NC(=S)Nc2cccc3c2N[C@@H](C)CC3)c(C)c1,1,44.63204978,-0.27372,0.03506,-7.448304408,0.954031684,16.92901115 01102362_DHBD, Cc1cc(C)c(NC(=S)Nc2nc3c(C)cccc3s2)c(C)c1,1,27.23686322,-0.28855,0.0118,-7.85184947,0.32109452,13.87860201 01102560_DHBD, Cc1cc(C)c(NS(=O)(=O)NC[C@@H]2C[C@@H]3C[C@H]2[C@H]2[C@H]4C=C[C@H](C4)[C@@H]32)c(C)c1,6,27.41440145,-0.30946,0.04051,-8.420839844,1.102333814,17.64374588 01103358_DHBD, Cc1cc(C)c(Nc2c(NCC(F)(F)F)c2=O)c(C)c1,4,17.69646023,-0.28618,0.04023,-7.787358452,1.094714622,17.60702557 01103388_DHBD, Cc1cc(C)c(Nc2c(NCCC3=CCCCC3)c(=O)c2=O)c(C)c1,2,10.65893478,-0.27401,0.02977,-7.456195714,0.810083378,16.23525946 01103482_DHBD, Cc1cc(C)c(Nc2c(NCCSCc3c[nH]cn3)c2=O)c(C)c1,4,26.84907833,-0.26002,0.06312,-7.075508228,1.717583568,20.60891143 01103837_DHBD, Cc1cc(C)c(Nc2c(N[C@@H]3CCCC[C@H]3P(c3ccccc3)c3ccccc3)c(=S)c2=S)c(C)c1,3,22.11749605,-0.26135,-0.0041,-7.11169939,-0.11156674,11.79341261 01103951_DHBD, Cc1cc(C)c(Nc2c(N[C@H](CC(C)C)NC(=O)OC(C)(C)C)c(=O)c(=O)c2=O)c(C)c1,5,35.78347284,-0.28006,-0.03062,-7.620824684,-0.833213068,8.315474068 01104151_DHBD, Cc1cc(C)c(Nc2c(Nc3cc(C(C)(C)C)cc4c3O[C@](C(=O)Nc3ccccn3)(c3ccccc3)CC4)c(=O)c(=O)c2=O)c(C)c1,5,46.47699551,-0.26417,-0.02621,-7.188435538,-0.713210794,8.893819052 01104328_DHBD, Cc1cc(C)c(Nc2c(Nc3ccc(C(=O)O)c(O)c3)c(=O)c2=O)c(C)c1,2,39.13258339,-0.28475,-0.00769,-7.74844615,-0.209255666,11.3226057 01104727_DHBD, Cc1cc(C)c(Nc2c(Nc3nc(-c4ccc(Cl)c(Cl)c4Cl)c(-n4cncn4)s3)c(=O)c(=O)c2=O)c(C)c1,5,46.64262923,-0.29267,-0.05474,-7.963960438,-1.489552036,5.152281095 01105037_DHBD, Cc1cc(C)c2ccc(NC(=O)NCCc3ccc(O)cc3)nc2n1,0,21.27252053,-0.29752,0.00114,-8.095935728,0.031020996,12.4806071 01105524_DHBD, Cc1cc(C)c2ccc(NC(=S)NCCc3ccccc3)nc2n1,1,32.08528386,-0.29606,-0.00556,-8.056207084,-0.151295384,11.60194239 01105636_DHBD, Cc1cc(C)c2ccc(NC(=S)N[C@H](CN(C)C)C(C)C)nc2n1,1,36.16696704,-0.28967,-0.00281,-7.882326238,-0.076464034,11.96258835 01105727_DHBD, Cc1cc(C)c2ccc(NC(=S)Nc3ccc(C(F)(F)F)cc3)nc2n1,1,54.89142772,-0.29654,-0.01842,-8.069268556,-0.501233988,9.915430713 01105736_DHBD, Cc1cc(C)c2ccc(NC(=S)Nc3ccc(Cl)cn3)nc2n1,1,49.05189046,-0.29446,-0.0115,-8.012668844,-0.3129311,10.8229471 01106871_DHBD, Cc1cc(C)c2ccc(Nc3c(NCCCNC(=O)C(C)(C)C)c(=S)c3=S)nc2n1,3,8.974482167,-0.25891,-0.01774,-7.045303574,-0.482730236,10.00460862 01106955_DHBD, Cc1cc(C)c2ccc(Nc3c(NCCc4ccc(O)c(O)c4)c(=S)c3=S)nc2n1,3,31.82270019,-0.27418,-0.02808,-7.460821652,-0.764096112,8.648579796 01107674_DHBD, Cc1cc(C)c2ccc(Nc3c(Nc4cc(F)c(F)c(F)c4F)c(=O)c3=O)nc2n1,2,50.8316477,-0.29154,-0.01595,-7.933211556,-0.43402183,10.23935636 01107818_DHBD, Cc1cc(C)c2ccc(Nc3c(Nc4ccc(F)c(F)c4F)c(=O)c3=O)nc2n1,2,24.93823918,-0.28977,-0.01503,-7.885047378,-0.408987342,10.36000883 01108460_DHBD, Cc1cc(C)nc(NC(=O)NC(C)(C)C)c1,0,20.36661913,-0.29435,0.04585,-8.00967559,1.24764269,18.34405477 01108521_DHBD, Cc1cc(C)nc(NC(=O)NCC(N)=O)n1,0,42.45062896,-0.31237,0.0326,-8.500025018,0.88709164,16.60639694 01108686_DHBD, Cc1cc(C)nc(NC(=O)NS(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)c1,0,19.66083567,-0.30444,0.02073,-8.284238616,0.564092322,15.04971781 01109116_DHBD, Cc1cc(C)nc(NC(=O)Nc2cccc3c(C)c(C)[nH]c23)c1,0,16.97853049,-0.26062,0.03266,-7.091835068,0.888724324,16.61426558 01109147_DHBD, Cc1cc(C)nc(NC(=O)Nc2ccccc2/N=C/C=C/c2ccc(N(C)C)cc2)n1,0,37.15394699,-0.27051,-0.01263,-7.360955814,-0.343679982,10.6747544 01109461_DHBD, Cc1cc(C)nc(NC(=S)NC(N)=NC(=O)OC(C)(C)C)n1,1,43.21837155,-0.2972,-0.00233,-8.08722808,-0.063402562,12.02553747 01109575_DHBD, Cc1cc(C)nc(NC(=S)NCCSCc2ccccn2)n1,1,54.08219526,-0.28073,0.02429,-7.639056322,0.660964906,15.51659041 01109646_DHBD, Cc1cc(C)nc(NC(=S)NCc2ccc3c(c2)OCO3)c1,1,24.14552918,-0.28706,0.02908,-7.811304484,0.791307512,16.14477011 01109783_DHBD, Cc1cc(C)nc(NC(=S)N[C@H](C(=O)NCc2ccccc2)C(C)(C)C)c1,1,29.93051929,-0.2789,0.03301,-7.58925946,0.898248314,16.66016598 01109852_DHBD, Cc1cc(C)nc(NC(=S)N[C@]23CC[C@H](CC2=O)C3(C)C)n1,1,45.20146799,-0.28391,0.01935,-7.725588574,0.52654059,14.86873911 01109857_DHBD, Cc1cc(C)nc(NC(=S)N[PH](c2ccccc2)(c2ccccc2)c2ccccc2)c1,1,15.97775165,-0.26555,0.02237,-7.22598727,0.608719018,15.26479395 01110768_DHBD, Cc1cc(C)nc(NS(=O)(=O)N[C@H](C(=O)N2CCC[C@@H]2c2cc3cccc4ccc5cccc2c5c43)C(C)(C)C)n1,6,68.3335699,-0.26905,-0.01091,-7.32122717,-0.296876374,10.90032206 01111167_DHBD, Cc1cc(C)nc(NS(=O)(=O)Nc2ccccc2SC(C)(C)C)n1,6,8.635207445,-0.30309,0.01798,-8.247503226,0.489260972,14.68907185 01111398_DHBD, Cc1cc(C)nc(Nc2c(NC(=O)CCCl)c2=O)n1,4,55.32201179,-0.29754,0.01866,-8.096479956,0.507764724,14.77824976 01111617_DHBD, Cc1cc(C)nc(Nc2c(NC(=O)c3c(C)cc(C)cc3C)c(=S)c2=S)c1,3,61.09205516,-0.28851,-0.03095,-7.850761014,-0.84219283,8.272196552 01112138_DHBD, Cc1cc(C)nc(Nc2c(NC=C(c3ccc(F)cc3)c3ccc(F)cc3)c2=O)n1,4,49.08642976,-0.27015,0.00986,-7.35115971,0.268304404,13.62418267 01112234_DHBD, Cc1cc(C)nc(Nc2c(NCCC(C)(C)C)c2=O)n1,4,11.017635,-0.27477,0.02755,-7.476876378,0.74967407,15.94411981 01112254_DHBD, Cc1cc(C)nc(Nc2c(NCCC3=CCCCC3)c(=O)c2=O)n1,2,19.35254096,-0.28085,0.01572,-7.64232169,0.427763208,14.39268644 01112628_DHBD, Cc1cc(C)nc(Nc2c(NC[C@@H]3C[C@@H]4C[C@H]3[C@H]3[C@H]5C=C[C@H](C5)[C@@H]43)c(=O)c(=O)c2=O)n1,5,59.68046301,-0.2905,-0.037,-7.9049117,-1.0068218,7.478775429 01112805_DHBD, Cc1cc(C)nc(Nc2c(NP(=O)(N(C)C=O)N(CCCl)CCCl)c(=O)c2=O)c1,2,23.55922808,-0.29061,0.01257,-7.907904954,0.342047298,13.97958288 01113010_DHBD, Cc1cc(C)nc(Nc2c(N[C@@H](NC(=O)C(F)(F)F)c3ccccn3)c2=O)n1,4,5.286246566,-0.29189,0.01231,-7.942735546,0.334972334,13.94548544 01113161_DHBD, Cc1cc(C)nc(Nc2c(N[C@@H]3CCCC[C@H]3n3c(C)ccc3-c3ccccc3)c2=O)c1,4,51.55280767,-0.26978,0.02663,-7.341091492,0.724639582,15.82346734 01113369_DHBD, Cc1cc(C)nc(Nc2c(N[C@H](C3(c4ccccc4)CC3)P(=O)(OC(C)C)OC(C)C)c(=O)c2=O)c1,2,63.60256779,-0.28934,0.00905,-7.873346476,0.24626317,13.51795604 01113929_DHBD, Cc1cc(C)nc(Nc2c(Nc3cc(Cl)ccc3Cl)c(=O)c2=O)c1,2,51.87572688,-0.28621,0.00624,-7.788174794,0.169799136,13.14944144 01114105_DHBD, Cc1cc(C)nc(Nc2c(Nc3ccc(C(=C(C#N)C#N)C(=C(C#N)C#N)c4ccccc4)cc3)c(=O)c2=O)c1,2,15.24950239,-0.29583,-0.08028,-8.049948462,-2.184531192,1.802863661 01114321_DHBD, Cc1cc(C)nc(Nc2c(Nc3ccc(OC(F)(F)F)cc3)c(=O)c2=O)c1,2,9.567472977,-0.28615,-0.00447,-7.78654211,-0.121634958,11.74488933 01114324_DHBD, Cc1cc(C)nc(Nc2c(Nc3ccc(OC(F)(F)F)cc3)c(=S)c2=S)n1,3,46.99982822,-0.27966,-0.02555,-7.609940124,-0.69525127,8.980374083 01114356_DHBD, Cc1cc(C)nc(Nc2c(Nc3ccc(S(N)(=O)=O)cc3Br)c(=S)c2=S)n1,3,49.64356616,-0.28156,-0.02302,-7.661641784,-0.626406428,9.312168371 01114467_DHBD, Cc1cc(C)nc(Nc2c(Nc3ccc4cccnc4c3O)c(=S)c2=S)c1,3,35.55956376,-0.2635,-0.0222,-7.1702039,-0.60409308,9.419706441 01114532_DHBD, Cc1cc(C)nc(Nc2c(Nc3cccc(C)c3C)c(=S)c2=S)n1,3,45.73934258,-0.27147,-0.01679,-7.387078758,-0.456879406,10.12919541 01114535_DHBD, Cc1cc(C)nc(Nc2c(Nc3cccc(C)c3N3C(=O)CC(c4ccccc4)(c4ccccc4)C3=O)c(=O)c(=O)c2=O)c1,5,61.14658693,-0.28687,-0.04917,-7.806134318,-1.337984538,5.882753104 01114903_DHBD, Cc1cc(C)nc(Nc2c(Nc3nc(-c4ccc(Br)cc4)cs3)c(=S)c2=S)c1,3,42.92159556,-0.28109,-0.03044,-7.648852426,-0.828315016,8.339079986 01114925_DHBD, Cc1cc(C)nc(Nc2c(Nc3nc(-c4ccccc4)n[nH]3)c(=O)c2=O)c1,2,0.005876315,-0.29099,-0.01202,-7.918245286,-0.327081028,10.75475223 01115719_DHBD, Cc1cc(CNC(=S)NC(=Nc2cc([N+](=O)[O-])ccc2Cl)c2ccccc2)cc(C(=O)c2ccccc2)c1,1,29.93577966,-0.30293,-0.03302,-8.243149402,-0.898520428,8.000728499 01115739_DHBD, Cc1cc(CNC(=S)NC(=O)CS)cc(C(=O)c2ccccc2)c1,1,45.70644311,-0.29866,-0.01033,-8.126956724,-0.281093762,10.97638557 01115932_DHBD, Cc1cc(CNC(=S)N[C@@H](CP(c2ccccc2)c2ccccc2)[C@@H](C)O[Si](C)(C)C)cc(C(=O)c2ccccc2)c1,1,13.83977982,-0.27866,-0.0101,-7.582728724,-0.27483514,11.00654869 01115979_DHBD, Cc1cc(CNC(=S)N[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)cc(C(=O)c2ccccc2)c1,1,0.078342654,-0.28594,-0.01812,-7.780827716,-0.493070568,9.954773909 01116554_DHBD, Cc1cc(CNS(=O)(=O)Nc2cc(Cl)c(OC(F)(F)[C@@H](F)C(F)(F)F)cc2Cl)cc(C(=O)c2ccccc2)c1,6,7.719112149,-0.32648,-0.01286,-8.883977872,-0.349938604,10.64459128 01116980_DHBD, Cc1cc(CNc2c(NC(=O)c3cccc(C(F)(F)F)c3)c2=O)cc(C(=O)c2ccccc2)c1,4,16.9230339,-0.30437,-0.01464,-8.282333818,-0.398374896,10.41115498 01117264_DHBD, Cc1cc(CNc2c(NCCCc3c[nH]cn3)c2=O)cc(C(=O)c2ccccc2)c1,4,1.919164251,-0.27823,0.00508,-7.571027822,0.138233912,12.99731441 01117270_DHBD, Cc1cc(CNc2c(NCCCn3ccnc3)c(=O)c2=O)cc(C(=O)c2ccccc2)c1,2,6.933578753,-0.29442,-0.00908,-8.011580388,-0.247079512,11.14031555 01117672_DHBD, Cc1cc(CNc2c(N[C@@H]3CCCC[C@H]3NC(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2=O)cc(C(=O)c2ccccc2)c1,4,33.3462016,-0.2914,-0.00597,-7.92940196,-0.162452058,11.54817335 01117776_DHBD, Cc1cc(CNc2c(N[C@H](C)P(=O)(Oc3ccccc3)Oc3ccccc3)c2=O)cc(C(=O)c2ccccc2)c1,4,6.033608294,-0.28664,-0.00573,-7.799875696,-0.155921322,11.57964791 01117921_DHBD, Cc1cc(CNc2c(Nc3c(C)cccc3C)c(=O)c(=O)c2=O)cc(C(=O)c2ccccc2)c1,5,40.96713645,-0.28471,-0.0313,-7.747357694,-0.85171682,8.226296157 01118172_DHBD, Cc1cc(CNc2c(Nc3ccc(C(=O)C(F)(F)F)cc3)c2=O)cc(C(=O)c2ccccc2)c1,4,62.94529791,-0.28623,-0.02458,-7.788719022,-0.668856212,9.107583751 01118228_DHBD, Cc1cc(CNc2c(Nc3ccc(Cl)cc3)c2=O)cc(C(=O)c2ccccc2)c1,4,32.85946892,-0.27577,-0.01876,-7.504087778,-0.510485864,9.870841757 01118420_DHBD, Cc1cc(CNc2c(Nc3cccc4c(OCC(C)C)cc(C(=O)NCc5ccccc5)nc34)c2=O)cc(C(=O)c2ccccc2)c1,4,11.82897335,-0.26909,-0.0141,-7.322315626,-0.38368074,10.48197274 01118445_DHBD, Cc1cc(CNc2c(Nc3cccc4cnccc34)c(=O)c(=O)c2=O)cc(C(=O)c2ccccc2)c1,5,45.06276522,-0.28912,-0.04545,-7.867359968,-1.23675813,6.370608737 01119019_DHBD, Cc1cc(F)c(NC(=O)NCCO[Si](C(C)C)(C(C)C)C(C)C)cc1Nc1ccc2ncn(C)c(=O)c2c1,0,18.4855876,-0.26808,0.01645,-7.294832112,0.44762753,14.48842155 01120653_DHBD, Cc1cc(F)c(NS(=O)(=O)NC(=O)C23C[C@H]4C[C@@H](C2)C[C@@H](C3)C4)cc1Nc1ccc2ncn(C)c(=O)c2c1,6,5.887814342,-0.26916,0.01673,-7.324220424,0.455246722,14.52514186 01120757_DHBD, Cc1cc(F)c(NS(=O)(=O)NC(=O)c2ccc([N+](=O)[O-])cc2)cc1Nc1ccc2ncn(C)c(=O)c2c1,6,16.02563171,-0.2846,-0.05681,-7.74436444,-1.545879634,4.880813042 01120947_DHBD, Cc1cc(F)c(NS(=O)(=O)NCCc2ccccc2Cl)cc1Nc1ccc2ncn(C)c(=O)c2c1,6,34.83592431,-0.27575,0.01044,-7.50354355,0.284087016,13.70024618 01121032_DHBD, Cc1cc(F)c(NS(=O)(=O)NS(=O)(=O)c2ccccc2Cl)cc1Nc1ccc2ncn(C)c(=O)c2c1F,6,79.77197951,-0.28062,-0.00466,-7.636063068,-0.126805124,11.71997198 01121110_DHBD, Cc1cc(F)c(NS(=O)(=O)N[C@@H]2CCCC[C@H]2n2c(C)ccc2-c2ccccc2)cc1Nc1ccc2ncn(C)c(=O)c2c1F,6,81.24176674,-0.26798,0.01155,-7.292110972,0.31429167,13.84581601 01121771_DHBD, Cc1cc(F)c(Nc2c(NC(=O)CS)c2=O)cc1Nc1ccc2ncn(C)c(=O)c2c1F,4,17.85710229,-0.27173,-0.00035,-7.394153722,-0.00952399,12.28520256 01121957_DHBD, Cc1cc(F)c(Nc2c(NC(=O)c3c(Cl)cc(Cl)cc3Cl)c(=O)c(=O)c2=O)cc1Nc1ccc2ncn(C)c(=O)c2c1F,5,60.91142881,-0.28248,-0.04561,-7.686676272,-1.241111954,6.349625699 01122139_DHBD, Cc1cc(F)c(Nc2c(NC(=O)c3cccc4ccccc34)c2=O)cc1Nc1ccc2ncn(C)c(=O)c2c1F,4,15.08245777,-0.27747,0.00168,-7.550347158,0.045715152,12.55142486 01122974_DHBD, Cc1cc(F)c(Nc2c(NC[C@H]3CC[C@@](C)(N=C=O)CC3)c(=O)c2=O)cc1Nc1ccc2ncn(C)c(=O)c2c1,2,17.47760657,-0.27101,0.00464,-7.374561514,0.126260896,12.93961106 01123569_DHBD, Cc1cc(F)c(Nc2c(N[C@H](C(=O)N(C)C)C(C)(C)C)c(=S)c2=S)cc1Nc1ccc2ncn(C)c(=O)c2c1F,3,8.219376652,-0.26722,-0.0125,-7.271430308,-0.3401425,10.69180312 01124402_DHBD, Cc1cc(F)c(Nc2c(Nc3ccc(C(=O)O)c(O)c3)c(=O)c2=O)cc1Nc1ccc2ncn(C)c(=O)c2c1,2,34.41294674,-0.27994,-0.01156,-7.617559316,-0.314563784,10.81507847 01124436_DHBD, Cc1cc(F)c(Nc2c(Nc3ccc(C(N)=O)cc3)c(=S)c2=S)cc1Nc1ccc2ncn(C)c(=O)c2c1,3,40.43863891,-0.27545,-0.0239,-7.49538013,-0.65035246,9.196761662 01124526_DHBD, Cc1cc(F)c(Nc2c(Nc3ccc(I)cc3)c2=O)cc1Nc1ccc2ncn(C)c(=O)c2c1,4,16.82481378,-0.27023,0.00467,-7.353336622,0.127077238,12.94354538 01124879_DHBD, Cc1cc(F)c(Nc2c(Nc3cccc4c3ncn4C)c2=O)cc1Nc1ccc2ncn(C)c(=O)c2c1F,4,38.14967095,-0.2616,0.01135,-7.11850224,0.30884939,13.81958721 01125652_DHBD, Cc1cc(NC(=O)NC(=O)c2cc3ccccc3oc2=O)c(C)c2c1SC[C@@H](C)/C2=C1/c2ccccc2-c2ccc(N(C)C)cc21,0,48.35956888,-0.25444,-0.0253,-6.923668616,-0.68844842,9.01316008 01125911_DHBD, Cc1cc(NC(=O)NC2=NCCS2)c(C(C)C)cc1O,0,44.63845455,-0.28862,0.05146,-7.853754268,1.400298644,19.07977254 01126719_DHBD, Cc1cc(NC(=O)N[C@H](CC(C)C)NC(=O)OC(C)(C)C)ccc1Br,0,37.49396618,-0.28943,0.04626,-7.875795502,1.258799364,18.39782381 01126742_DHBD, Cc1cc(NC(=O)N[C@H](CO)c2ccccc2)c(C)c2c1C[C@@H](C)/C2=C1\c2c(C)c(Nc3cc(N(C)C)ccn3)cc(C)c2C[C@H]1C,0,16.70233589,-0.25353,0.01008,-6.898906242,0.274290912,13.65303435 01126895_DHBD, Cc1cc(NC(=O)Nc2c(Cl)cccc2Cl)c(C)c2c1C[C@@H](C)/C2=C1\c2c(C)c(Nc3cc(N(C)C)ccn3)cc(C)c2C[C@H]1C,0,46.47296488,-0.25043,0.0223,-6.814550902,0.60681422,15.25561387 01126942_DHBD, Cc1cc(NC(=O)Nc2c3ccccc3nc3ccccc23)ccc1Br,0,36.47897028,-0.28228,-0.03005,-7.681233992,-0.81770257,8.390226141 01126959_DHBD, Cc1cc(NC(=O)Nc2cc(C(C)(C)C)cc3c2O[C@](C(=O)Nc2ccccn2)(c2ccccc2)CC3)c(C(C)C)cc1O,0,33.89919985,-0.29187,0.03407,-7.942191318,0.927092398,16.7991786 01126982_DHBD, Cc1cc(NC(=O)Nc2cc(C(C)(C)C)nn2C)c(C(C)C)cc1O,0,19.29919143,-0.28103,0.05311,-7.647219742,1.445197454,19.29616012 01127683_DHBD, Cc1cc(NC(=O)Nc2nc3nc(N)ncc3cc2-c2c(Cl)cccc2Cl)c(C(C)C)cc1O,0,56.7436987,-0.293,-0.00406,-7.9729402,-0.110478284,11.79865837 01127791_DHBD, Cc1cc(NC(=S)NC(=Nc2cc([N+](=O)[O-])ccc2Cl)c2ccccc2)n[nH]1,1,47.1328044,-0.30186,-0.03203,-8.214033204,-0.871581142,8.130561046 01128077_DHBD, Cc1cc(NC(=S)NC(=O)c2ccc(F)cc2)c(C(C)C)cc1O,1,39.27580657,-0.28802,-0.00077,-7.837427428,-0.020952778,12.23012209 01128382_DHBD, Cc1cc(NC(=S)NCCC(C)(C)C)n[nH]1,1,20.45284825,-0.28459,0.05265,-7.744092326,1.43268021,19.23583389 01128438_DHBD, Cc1cc(NC(=S)NCCCP(C)(C)=O)c(C(C)C)cc1O,1,34.25825495,-0.28061,0.04512,-7.635790954,1.227778368,18.24831966 01128455_DHBD, Cc1cc(NC(=S)NCCCn2ccnc2)c(C)c2c1SC[C@@H](C)/C2=C1/c2ccccc2-c2ccc(N(C)C)cc21,1,27.45875003,-0.25547,-0.01658,-6.951696358,-0.451165012,10.15673565 01129371_DHBD, Cc1cc(NC(=S)Nc2cc(C)c(O)cc2C(C)C)n[nH]1,1,30.21971767,-0.27747,0.04037,-7.550347158,1.098524218,17.62538572 01129434_DHBD, Cc1cc(NC(=S)Nc2cc(F)cc(F)c2Cl)ccc1Br,1,53.47888085,-0.29913,0.00436,-8.139746082,0.118641704,12.90289074 01129948_DHBD, Cc1cc(NC(=S)Nc2ccccc2C(=O)NCCN2C(=O)c3cccc4cccc(c34)C2=O)n[nH]1,1,30.26244612,-0.28134,-0.0433,-7.655655276,-1.17825362,6.65256831 01130406_DHBD, Cc1cc(NS(=O)(=O)NC(=O)c2cccc(C(F)(F)F)c2)c(C(C)C)cc1O,6,15.01412666,-0.29986,-0.00822,-8.159610404,-0.223677708,11.25309938 01131513_DHBD, Cc1cc(NS(=O)(=O)Nc2ccc(-c3ccc(I)cc3)cc2)c(C)c2c1SC[C@@H](C)/C2=C1/c2ccccc2-c2ccc(N(C)C)cc21,6,21.30234779,-0.25527,-0.02042,-6.946254078,-0.555656788,9.653142738 01131642_DHBD, Cc1cc(NS(=O)(=O)Nc2ccc(NC(=O)c3ccc(F)cc3)cc2)c(C)c2c1SC[C@@H](C)/C2=C1/c2ccccc2-c2ccc(N(C)C)cc21,6,9.344812927,-0.25137,-0.01281,-6.840129618,-0.348578034,10.65114848 01131950_DHBD, Cc1cc(NS(=O)(=O)Nc2nc(-c3ccccc3)n[nH]2)ccc1Br,6,19.442052,-0.30428,0.02168,-8.279884792,0.589943152,15.1743046 01132047_DHBD, Cc1cc(NS(=O)(=O)Nc2nonc2-c2ccc(Cl)cc2)ccc1Br,6,1.187472227,-0.31265,-0.01524,-8.50764421,-0.414701736,10.33246859 01132536_DHBD, Cc1cc(Nc2c(NC(=O)OCC(C)C)c(=S)c2=S)n[nH]1,3,41.59922444,-0.27704,-0.01509,-7.538646256,-0.410620026,10.35214019 01132649_DHBD, Cc1cc(Nc2c(NC(=O)[C@@H](C)c3ccc(CC(C)C)cc3)c2=O)c(C(C)C)cc1O,4,23.31653005,-0.27132,0.03262,-7.382997048,0.887635868,16.60901982 01132777_DHBD, Cc1cc(Nc2c(NC(=O)[C@]34C[C@H]5C[C@H](C[C@H](C5)C3)C4)c2=O)c(C(C)C)cc1O,4,32.11848509,-0.27791,0.04589,-7.562320174,1.248731146,18.34930053 01133252_DHBD, Cc1cc(Nc2c(NC(=O)c3ccccn3)c(=S)c2=S)n[nH]1,3,61.32973903,-0.28026,-0.03623,-7.626266964,-0.985869022,7.5797563 01133366_DHBD, Cc1cc(Nc2c(NC(=O)c3cn(C)nc3C)c2=O)c(C)c2c1SC[C@@H](C)/C2=C1/c2ccccc2-c2ccc(N(C)C)cc21,4,61.30370951,-0.25204,-0.01786,-6.858361256,-0.485995604,9.988871345 01133899_DHBD, Cc1cc(Nc2c(NCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(=O)c2=O)ccc1Br,2,11.19416607,-0.2892,0.00052,-7.86953688,0.014149928,12.39929783 01134065_DHBD, Cc1cc(Nc2c(NCCCC(=O)O)c2=O)c(C(C)C)cc1O,4,24.51292025,-0.27892,0.04303,-7.589803688,1.170906542,17.97422873 01134316_DHBD, Cc1cc(Nc2c(NCCN3CCOCC3)c(=O)c2=O)n[nH]1,2,7.301724951,-0.27744,0.02483,-7.549530816,0.675659062,15.58740816 01134329_DHBD, Cc1cc(Nc2c(NCCNCc3ccccn3)c(=O)c2=O)c(C(C)C)cc1O,2,26.46063818,-0.26491,0.02426,-7.208571974,0.660148564,15.51265609 01134653_DHBD, Cc1cc(Nc2c(NCS(=O)(=O)O)c(=S)c2=S)c(C(C)C)cc1O,3,9.355090894,-0.27868,-0.01473,-7.583272952,-0.400823922,10.39935203 01134757_DHBD, Cc1cc(Nc2c(NC[C@@H]3CCCN3C(=O)OC(C)(C)C)c(=O)c(=O)c2=O)c(C(C)C)cc1O,5,44.08367498,-0.27024,-0.02725,-7.353608736,-0.74151065,8.757429305 01135137_DHBD, Cc1cc(Nc2c(NCc3nccn3C)c2=O)c(C(C)C)cc1O,4,35.23512603,-0.27428,0.04861,-7.463542792,1.322746154,18.70601218 01135348_DHBD, Cc1cc(Nc2c(N[C@@H](C)C(C)C)c2=O)n[nH]1,4,12.49898762,-0.27085,0.06742,-7.37020769,1.834592588,21.17283058 01135430_DHBD, Cc1cc(Nc2c(N[C@@H](CO)C(=O)O)c(=O)c(=O)c2=O)c(C)c2c1SC[C@@H](C)/C2=C1/c2ccccc2-c2ccc(N(C)C)cc21,5,55.29468566,-0.25478,-0.03723,-6.932920492,-1.013080422,7.448612312 01135516_DHBD, Cc1cc(Nc2c(N[C@@H](Cc3ccccc3)[C@H]3CC(=O)N(C)N3C)c(=O)c2=O)n[nH]1,2,4.66096917,-0.28232,0.02829,-7.682322448,0.769810506,16.04116636 01135825_DHBD, Cc1cc(Nc2c(N[C@@H]3CCCC[C@H]3NC(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2=O)c(C(C)C)cc1O,4,41.30786642,-0.28241,-0.00171,-7.684771474,-0.046531494,12.10684674 01135971_DHBD, Cc1cc(Nc2c(N[C@@H]3[C@@H](CC4CCCCC4)[C@H]4CC[C@]3(C)C4(C)C)c2=O)ccc1Br,4,37.85221702,-0.27509,0.0288,-7.485584026,0.78368832,16.10804979 01136510_DHBD, Cc1cc(Nc2c(N[C@H]3CC[C@@H](Oc4ccc(C(=O)O)cc4)CC3)c(=S)c2=S)c(C)c2c1SC[C@@H](C)/C2=C1/c2ccccc2-c2ccc(N(C)C)cc21,3,26.93662232,-0.26171,-0.01689,-7.121495494,-0.459600546,10.11608101 01136844_DHBD, Cc1cc(Nc2c(Nc3c(Cl)cc(Cl)cc3Cl)c2=O)n[nH]1,4,54.53321224,-0.27905,0.01144,-7.59334117,0.311298416,13.83139017 01137031_DHBD, Cc1cc(Nc2c(Nc3cc(-c4ccccn4)cc(-c4ccccn4)c3)c(=S)c2=S)ccc1Br,3,38.09957183,-0.27367,-0.02648,-7.446943838,-0.720557872,8.858410175 01137131_DHBD, Cc1cc(Nc2c(Nc3cc(C(C)(C)C)nn3C)c(=O)c(=O)c2=O)ccc1Br,5,59.84592824,-0.29341,-0.04822,-7.984096874,-1.312133708,6.007339892 01137139_DHBD, Cc1cc(Nc2c(Nc3cc(C(C)(C)C)nn3C)c(=S)c2=S)ccc1Br,3,32.82908706,-0.27865,-0.02592,-7.58245661,-0.705319488,8.931850808 01137240_DHBD, Cc1cc(Nc2c(Nc3cc(Cl)c(OC(F)(F)C(F)F)c(Cl)c3)c(=O)c2=O)n[nH]1,2,44.94397134,-0.29186,-0.00431,-7.941919204,-0.117281134,11.76587237 01137618_DHBD, Cc1cc(Nc2c(Nc3ccc(Br)cn3)c(=O)c(=O)c2=O)c(C)c2c1SC[C@@H](C)/C2=C1/c2ccccc2-c2ccc(N(C)C)cc21,5,56.37756202,-0.25462,-0.03682,-6.928566668,-1.001923748,7.502381347 01137771_DHBD, Cc1cc(Nc2c(Nc3ccc(C/C=N\OC(C)(C)C)cc3)c(=O)c(=O)c2=O)ccc1Br,5,57.4354021,-0.28276,-0.04432,-7.694295464,-1.206009248,6.518801443 01137928_DHBD, Cc1cc(Nc2c(Nc3ccc(F)cc3)c2=O)n[nH]1,4,0.086548546,-0.26586,0.04132,-7.234422804,1.124375048,17.74997251 01137937_DHBD, Cc1cc(Nc2c(Nc3ccc(I)cc3)c(=S)c2=S)c(C(C)C)cc1O,3,33.6105438,-0.26996,-0.02028,-7.345989544,-0.551847192,9.671502896 01137951_DHBD, Cc1cc(Nc2c(Nc3ccc(N(C)C)cc3)c(=O)c2=O)ccc1Br,2,20.912423,-0.25658,0.00565,-6.981901012,0.15374441,13.07206649 01138023_DHBD, Cc1cc(Nc2c(Nc3ccc(NC(=O)c4ccc(F)cc4)cc3)c2=O)ccc1Br,4,0.095728249,-0.26813,0.00735,-7.296192682,0.20000379,13.29501126 01138282_DHBD, Cc1cc(Nc2c(Nc3ccc4ccccc4c3)c(=O)c(=O)c2=O)c(C)c2c1SC[C@@H](C)/C2=C1/c2ccccc2-c2ccc(N(C)C)cc21,5,55.61060826,-0.2595,-0.03817,-7.0613583,-1.038659138,7.325336964 01138619_DHBD, Cc1cc(Nc2c(Nc3cccc4c3N[C@@H](C)CC4)c(=O)c2=O)ccc1Br,2,43.41643813,-0.27252,0.01256,-7.415650728,0.341775184,13.97827144 01139756_DHBD, Cc1cc(Nc2cc(N(C)C)ccn2)c(C)c2c1C[C@@H](C)/C2=C1\c2c(C)c(NS(=O)(=O)NC(=O)c3cccc([N+](=O)[O-])c3)cc(C)c2C[C@H]1C,6,89.06395689,-0.2587,-0.03802,-7.03958918,-1.034577428,7.345008562 01140157_DHBD, Cc1cc(Nc2cc(N(C)C)ccn2)c(C)c2c1C[C@@H](C)/C2=C1\c2c(C)c(NS(=O)(=O)Nc3nonc3C)cc(C)c2C[C@H]1C,6,44.17482324,-0.25413,0.01928,-6.915233082,0.524635792,14.85955903 01140480_DHBD, Cc1cc(Nc2cc(N(C)C)ccn2)c(C)c2c1C[C@@H](C)/C2=C1\c2c(C)c(Nc3c(NC(=O)c4cn(C)nc4C)c(=O)c3=O)cc(C)c2C[C@H]1C,2,168.3037676,-0.24902,-0.0107,-6.776182828,-0.29116198,10.92786229 01141755_DHBD, Cc1cc(Nc2cc(N(C)C)ccn2)c(C)c2c1C[C@@H](C)/C2=C1\c2c(C)c(Nc3c(Nc4cccc(N)n4)c(=O)c(=O)c3=O)cc(C)c2C[C@H]1C,5,56.22329414,-0.26146,-0.03636,-7.114692644,-0.989406504,7.562707581 01142133_DHBD, Cc1ccc(-c2ccccc2)n1[C@@H]1CCCC[C@H]1NC(=O)NC1(C2CC2)CC1,0,23.07564287,-0.26459,0.04335,-7.199864326,1.17961419,18.01619481 01142377_DHBD, Cc1ccc(-c2ccccc2)n1[C@@H]1CCCC[C@H]1NC(=O)Nc1ccc(C(F)(F)F)cc1,0,24.65246086,-0.26844,0.02821,-7.304628216,0.767633594,16.03067484 01142701_DHBD, Cc1ccc(-c2ccccc2)n1[C@@H]1CCCC[C@H]1NC(=S)N[C@@H](Cc1ccccc1)[C@H]1CC(=O)N(C)N1C,1,24.0664232,-0.26317,0.04016,-7.161224138,1.092809824,17.59784549 01142948_DHBD, Cc1ccc(-c2ccccc2)n1[C@@H]1CCCC[C@H]1NS(=O)(=O)NC#N,6,32.85432861,-0.28726,0.03759,-7.816746764,1.022876526,17.26080544 01142955_DHBD, Cc1ccc(-c2ccccc2)n1[C@@H]1CCCC[C@H]1NS(=O)(=O)NC(=O)C(c1ccccc1)c1ccccc1,6,53.75596787,-0.27817,0.02534,-7.569395138,0.689536876,15.6542916 01143033_DHBD, Cc1ccc(-c2ccccc2)n1[C@@H]1CCCC[C@H]1NS(=O)(=O)NC(N)=NC(=O)OC(C)(C)C,6,20.73918094,-0.27765,0.0277,-7.55524521,0.75375578,15.9637914 01143101_DHBD, Cc1ccc(-c2ccccc2)n1[C@@H]1CCCC[C@H]1NS(=O)(=O)NCN1CCCCC1,6,58.32169622,-0.26084,0.04921,-7.097821576,1.339072994,18.78469857 01143293_DHBD, Cc1ccc(-c2ccccc2)n1[C@@H]1CCCC[C@H]1NS(=O)(=O)Nc1ccc(Cl)cn1,6,22.30669617,-0.26897,0.0118,-7.319050258,0.32109452,13.87860201 01143762_DHBD, Cc1ccc(-c2ccccc2)n1[C@@H]1CCCC[C@H]1Nc1c(NC(c2ccc3ccccc3c2)c2ccc3ccccc3c2)c(=O)c1=O,2,9.301812802,-0.2751,-0.003,-7.48585614,-0.0816342,11.937671 01144012_DHBD, Cc1ccc(-c2ccccc2)n1[C@@H]1CCCC[C@H]1Nc1c(NCCc2cccs2)c1=O,4,1.298355091,-0.26833,0.03185,-7.301634962,0.86668309,16.50803895 01144085_DHBD, Cc1ccc(-c2ccccc2)n1[C@@H]1CCCC[C@H]1Nc1c(NCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c(=O)c(=O)c1=O,5,11.87166741,-0.2716,-0.02303,-7.39061624,-0.626678542,9.310856931 01144094_DHBD, Cc1ccc(-c2ccccc2)n1[C@@H]1CCCC[C@H]1Nc1c(NCc2cc3ccccc3c(-c3c(O)ccc4ccccc34)c2O)c(=O)c1=O,2,6.840027268,-0.26821,-0.00192,-7.298369594,-0.052245888,12.0793065 01144196_DHBD, Cc1ccc(-c2ccccc2)n1[C@@H]1CCCC[C@H]1Nc1c(N[C@@H](C)C2CCCCC2)c1=O,4,29.72775101,-0.26923,0.03714,-7.326125222,1.010631396,17.20179064 01144198_DHBD, Cc1ccc(-c2ccccc2)n1[C@@H]1CCCC[C@H]1Nc1c(N[C@@H](C)c2ccc(Br)cc2)c(=O)c1=O,2,3.87145227,-0.27171,0.02089,-7.393609494,0.568446146,15.07070085 01144295_DHBD, Cc1ccc(-c2ccccc2)n1[C@@H]1CCCC[C@H]1Nc1c(N[C@@H]2CCCC[C@H]2N(C)Cc2ccccc2)c(=S)c1=S,3,10.04791139,-0.2656,-0.00527,-7.22734784,-0.143404078,11.63997415 01144322_DHBD, Cc1ccc(-c2ccccc2)n1[C@@H]1CCCC[C@H]1Nc1c(N[C@@H]2CCCC[C@H]2n2cncc2-c2ccccc2)c(=O)c1=O,2,13.35947929,-0.27242,0.02287,-7.412929588,0.622324718,15.33036595 01144386_DHBD, Cc1ccc(-c2ccccc2)n1[C@@H]1CCCC[C@H]1Nc1c(N[C@H](C(=O)O)C(C)C)c(=O)c1=O,2,9.396377971,-0.27296,0.03188,-7.427623744,0.867499432,16.51197327 01144572_DHBD, Cc1ccc(-c2ccccc2)n1[C@@H]1CCCC[C@H]1Nc1c(Nc2c(F)c(F)nc(F)c2F)c1=O,4,39.66524816,-0.27795,0.00008,-7.56340863,0.002176912,12.34159448 01144996_DHBD, Cc1ccc(-c2ccccc2)n1[C@@H]1CCCC[C@H]1Nc1c(Nc2ccccc2-c2ccccc2)c1=O,4,35.08809548,-0.26792,0.02249,-7.290478288,0.611984386,15.28053123 01145000_DHBD, Cc1ccc(-c2ccccc2)n1[C@@H]1CCCC[C@H]1Nc1c(Nc2ccccc2-c2nc3ccccc3c3nc4ccccc4n23)c1=O,4,23.25416421,-0.26664,-0.00984,-7.255647696,-0.267760176,11.04064612 01145116_DHBD, Cc1ccc(-c2ccccc2)n1[C@@H]1CCCC[C@H]1Nc1c(Nc2nc(-c3ccccc3)cs2)c1=O,4,4.934080855,-0.2696,0.01242,-7.33619344,0.337965588,13.95991128 01145287_DHBD, Cc1ccc(-c2n[nH]c(NC(=O)NC(=O)c3cccc([N+](=O)[O-])c3)n2)cc1,0,53.20437068,-0.29833,-0.03757,-8.117976962,-1.022332298,7.404023357 01145415_DHBD, Cc1ccc(-c2n[nH]c(NC(=O)NCc3nccn3C)n2)cc1,0,19.21609324,-0.28804,0.03687,-7.837971656,1.003284318,17.16638177 01145676_DHBD, Cc1ccc(-c2n[nH]c(NC(=O)Nc3ccccc3C#Cc3ccccc3B(O)O)n2)cc1,0,31.6643218,-0.28386,-0.00149,-7.724228004,-0.040544986,12.13569842 01146040_DHBD, Cc1ccc(-c2n[nH]c(NC(=S)Nc3c(C)cccc3C)n2)cc1,1,26.71519897,-0.28977,0.01643,-7.885047378,0.447083302,14.48579867 01146297_DHBD, Cc1ccc(-c2n[nH]c(NS(=O)(=O)NC(=O)c3cc4ccccc4oc3=O)n2)cc1,6,55.80547071,-0.29606,-0.05247,-8.056207084,-1.427782158,5.449977946 01147479_DHBD, Cc1ccc(-c2n[nH]c(Nc3c(NC[C@]45C[C@H]6C[C@H](C[C@H](C6)C4)C5)c(=O)c(=O)c3=O)n2)cc1,5,37.14776264,-0.29346,-0.04215,-7.985457444,-1.14696051,6.803383895 01147566_DHBD, Cc1ccc(-c2n[nH]c(Nc3c(NS(=O)(=O)c4cc(C(C)C)ccc4Cl)c3=O)n2)cc1,4,28.33869022,-0.30575,-0.00162,-8.31988555,-0.044082468,12.1186497 01147654_DHBD, Cc1ccc(-c2n[nH]c(Nc3c(N[C@@H](Cc4c[nH]cn4)C(=O)O)c3=O)n2)cc1,4,13.99649435,-0.27783,0.03935,-7.560143262,1.07076859,17.49161886 01147720_DHBD, Cc1ccc(-c2n[nH]c(Nc3c(N[C@@H]4CCCC[C@H]4N(C)Cc4ccccc4)c(=O)c3=O)n2)cc1,2,45.39724715,-0.28208,0.01588,-7.675791712,0.432117032,14.41366948 01147744_DHBD, Cc1ccc(-c2n[nH]c(Nc3c(N[C@@H]4CCCC[C@H]4n4c(C)ccc4-c4ccccc4)c(=O)c3=O)n2)cc1,2,4.678185052,-0.27821,0.012,-7.570483594,0.3265368,13.90483081 01147863_DHBD, Cc1ccc(-c2n[nH]c(Nc3c(N[C@H](CC(C)C)NC(=O)[C@@H]4CCCN4C(=O)C(C)(C)C)c(=O)c(=O)c3=O)n2)cc1,5,43.35694579,-0.28666,-0.05609,-7.800419924,-1.526287426,4.975236713 01148164_DHBD, Cc1ccc(-c2n[nH]c(Nc3c(Nc4cc(Cl)ccc4O)c(=O)c3=O)n2)cc1,2,27.83062356,-0.29665,0.0023,-8.07226181,0.06258622,12.63273413 01148269_DHBD, Cc1ccc(-c2n[nH]c(Nc3c(Nc4ccc(C(F)(F)F)cc4)c(=S)c3=S)n2)cc1,3,25.1383953,-0.28885,-0.04616,-7.86001289,-1.256078224,6.277496506 01148408_DHBD, Cc1ccc(-c2n[nH]c(Nc3c(Nc4ccc5c(c4)CC[C@]54OC(=O)N(CC(=O)N5Cc6ccccc6CC[C@H]5C)C4=O)c(=O)c3=O)n2)cc1,2,3.772575625,-0.28874,-0.01424,-7.857019636,-0.387490336,10.46361258 01148789_DHBD, Cc1ccc(-c2n[nH]c(Nc3c(Nc4nnc(C(F)(F)F)s4)c(=S)c3=S)n2)cc1,3,11.2913814,-0.29712,-0.06258,-8.085051168,-1.702889412,4.124112235 01149409_DHBD, Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)NC(=S)NC(=O)c2ccoc2)cc1,1,41.17108771,-0.28846,-0.00753,-7.849400444,-0.204901842,11.34358873 01149635_DHBD, Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)NC(=S)Nc2c(C)cc(C)cc2C)cc1,1,41.3087333,-0.28109,0.00652,-7.648852426,0.177418328,13.18616175 01150001_DHBD, Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)NS(=O)(=O)NCCc2ccccc2)cc1,6,58.45978427,-0.30229,0.00879,-8.225734106,0.239188206,13.48385861 01150050_DHBD, Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)NS(=O)(=O)NS(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)cc1,6,78.40567521,-0.2987,0.01104,-8.12804518,0.300413856,13.77893258 01150574_DHBD, Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2c(NC(=O)c3ccc(Br)cc3)c(=O)c(=O)c2=O)cc1,5,65.82857494,-0.31811,-0.04907,-8.656218454,-1.335263398,5.895867503 01151119_DHBD, Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2c(NCc3ccc4c(c3)OCO4)c(=O)c2=O)cc1,2,37.33202048,-0.29327,-0.00787,-7.980287278,-0.214153718,11.29899978 01151656_DHBD, Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2c(Nc3cc(C#N)nn3-c3c(Cl)cc(C(F)(F)F)cc3Cl)c(=S)c2=S)cc1,3,39.07498294,-0.29965,-0.03921,-8.15389601,-1.066958994,7.188947217 01151681_DHBD, Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2c(Nc3cc(C(C)(C)C)nn3-c3ccccc3C)c2=O)cc1,4,0.219819369,-0.28375,0.00127,-7.72123475,0.034558478,12.49765582 01152259_DHBD, Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2c(Nc3nc(-c4ccccc4)n[nH]3)c(=O)c2=O)cc1,2,40.55097404,-0.30004,-0.02146,-8.164508456,-0.583956644,9.516752991 01152685_DHBD, Cc1ccc(-n2nc(C#N)cc2NC(=O)N[C@H](C[C@@](O)(C[C@@H](O)c2ccccc2)c2ccccc2)c2ccccc2)cc1,0,24.63656,-0.31842,0.02072,-8.664653988,0.563820208,15.04840637 01152717_DHBD, Cc1ccc(-n2nc(C#N)cc2NC(=O)Nc2c(F)c(F)c(F)c(F)c2F)cc1,0,35.53320251,-0.32239,0.00377,-8.772683246,0.102586978,12.82551579 01152770_DHBD, Cc1ccc(-n2nc(C#N)cc2NC(=O)Nc2ccc(Br)c(C(F)(F)F)c2)cc1,0,1.772616912,-0.31428,0.00096,-8.551998792,0.026122944,12.45700119 01152792_DHBD, Cc1ccc(-n2nc(C#N)cc2NC(=O)Nc2ccc(F)c(Cl)c2)cc1,0,2.732353706,-0.30969,0.0045,-8.427098466,0.1224513,12.9212509 01152918_DHBD, Cc1ccc(-n2nc(C#N)cc2NC(=S)NC#N)cc1,1,17.99451262,-0.3298,-0.01356,-8.97431972,-0.368986584,10.55279049 01153351_DHBD, Cc1ccc(-n2nc(C#N)cc2NC(=S)Nc2cccc3c2ncn3C)cc1,1,51.26701203,-0.29603,0.01166,-8.055390742,0.317284924,13.86024185 01153603_DHBD, Cc1ccc(-n2nc(C#N)cc2NS(=O)(=O)NC[C@H]2CC[C@@](C)(N=C=O)CC2)cc1,6,122.7851319,-0.32614,0.0023,-8.874725996,0.06258622,12.63273413 01153660_DHBD, Cc1ccc(-n2nc(C#N)cc2NS(=O)(=O)N[C@@H]2CCCC[C@H]2/N=C/c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)cc1,6,21.53846902,-0.28134,0.00057,-7.655655276,0.015510498,12.40585503 01153886_DHBD, Cc1ccc(-n2nc(C#N)cc2NS(=O)(=O)Nc2ccccc2N)cc1,6,25.51466873,-0.30708,0.00743,-8.356076712,0.202180702,13.30550278 01153918_DHBD, Cc1ccc(-n2nc(C#N)cc2NS(=O)(=O)Nc2ncc[nH]2)cc1,6,13.72449333,-0.30747,0.00791,-8.366689158,0.215242174,13.3684519 01153921_DHBD, Cc1ccc(-n2nc(C#N)cc2NS(=O)(=O)Nc2ncccc2C)cc1,6,9.467628823,-0.31603,0.00722,-8.599618742,0.196466308,13.27796255 01154512_DHBD, Cc1ccc(-n2nc(C#N)cc2Nc2c(NCCN3CCN/C3=N\C(=O)c3ccc(Cl)cc3)c(=O)c(=O)c2=O)cc1,5,31.20470786,-0.30927,-0.05472,-8.415669678,-1.489007808,5.154903975 01154538_DHBD, Cc1ccc(-n2nc(C#N)cc2Nc2c(NCCSCc3[nH]cnc3Br)c(=S)c2=S)cc1,3,11.45029362,-0.29238,-0.04456,-7.956069132,-1.212539984,6.487326886 01154598_DHBD, Cc1ccc(-n2nc(C#N)cc2Nc2c(NCN3CCOCC3)c(=S)c2=S)cc1,3,13.05622301,-0.28225,-0.03072,-7.68041765,-0.835934208,8.302359669 01155621_DHBD, Cc1ccc(-n2nc(C#N)cc2Nc2c(Nc3cccc(B(O)O)c3)c(=O)c2=O)cc1,2,46.62776581,-0.29393,-0.00944,-7.998246802,-0.256875616,11.09310372 01155649_DHBD, Cc1ccc(-n2nc(C#N)cc2Nc2c(Nc3cccc(F)c3F)c(=O)c2=O)cc1,2,47.81081588,-0.29836,-0.00518,-8.118793304,-0.140955052,11.6517771 01157530_DHBD, Cc1ccc(-n2nc(C(C)(C)C)cc2Nc2c(NC(=O)C(C)(C)C)c2=O)cc1,4,4.705220334,-0.28333,0.02588,-7.709805962,0.704231032,15.72510935 01157753_DHBD, Cc1ccc(-n2nc(C(C)(C)C)cc2Nc2c(NC(=O)c3ccc(F)cc3)c(=S)c2=S)cc1,3,51.12891854,-0.28977,-0.0375,-7.885047378,-1.0204275,7.413203436 01158018_DHBD, Cc1ccc(-n2nc(C(C)(C)C)cc2Nc2c(NCCCC(=O)O)c2=O)cc1,4,16.52681204,-0.27552,0.03154,-7.497284928,0.858247556,16.46738432 01158054_DHBD, Cc1ccc(-n2nc(C(C)(C)C)cc2Nc2c(NCCCP(C)(C)=O)c2=O)cc1,4,14.22801469,-0.27845,0.02781,-7.57701433,0.756749034,15.97821724 01158659_DHBD, Cc1ccc(-n2nc(C(C)(C)C)cc2Nc2c(N[C@H]3CN(Cc4ccccc4)C[C@@H]3c3ccccc3)c(=O)c(=O)c2=O)cc1,5,45.02034776,-0.2797,-0.03838,-7.61102858,-1.044373532,7.297796727 01158995_DHBD, Cc1ccc(-n2nc(C(C)(C)C)cc2Nc2c(Nc3ccc(C(F)(F)F)cc3)c(=O)c(=O)c2=O)cc1,5,49.22170557,-0.29808,-0.04756,-8.111174112,-1.294174184,6.093894924 01159080_DHBD, Cc1ccc(-n2nc(C(C)(C)C)cc2Nc2c(Nc3ccc(NS(C)(=O)=O)c(Oc4ccccc4)c3)c(=O)c2=O)cc1,2,46.33745984,-0.28409,0.0028,-7.730486626,0.07619192,12.69830612 01159287_DHBD, Cc1ccc(-n2nc(C(C)(C)C)cc2Nc2c(Nc3ccccc3/N=C/c3ccc(Cl)cc3)c(=O)c(=O)c2=O)cc1,5,45.85074345,-0.28493,-0.04406,-7.753344202,-1.198934284,6.552898879 01159354_DHBD, Cc1ccc(-n2nc(C(C)(C)C)cc2Nc2c(Nc3ccccc3NS(=O)(=O)c3ccccc3)c2=O)cc1,4,8.090817826,-0.28543,0.00133,-7.766949902,0.036191162,12.50552446 01159703_DHBD, Cc1ccc(/N=C(/NC(=O)NCCc2ccccn2)c2ccccc2)cc1,0,48.54103441,-0.2894,0.0125,-7.87497916,0.3401425,13.9704028 01159723_DHBD, Cc1ccc(/N=C(/NC(=O)NCc2c(O)c(=O)cc(C)n2C)c2ccccc2)cc1,0,43.68813542,-0.27356,0.00184,-7.443950584,0.050068976,12.57240789 01159989_DHBD, Cc1ccc(/N=C(/NC(=O)Nc2ccccc2-c2ccccc2)c2ccccc2)cc1,0,27.78921653,-0.28064,0.01352,-7.636607296,0.367898128,14.10416967 01160063_DHBD, Cc1ccc(/N=C(/NC(=S)NC(=O)/C=C/c2ccccc2)c2ccccc2)cc1,1,58.51087021,-0.28533,-0.03019,-7.764228762,-0.821512166,8.371865983 01160094_DHBD, Cc1ccc(/N=C(/NC(=S)NC(=O)[C@@H](C)Oc2ccc(Cl)cc2Cl)c2ccccc2)cc1,1,57.93341157,-0.27947,-0.01131,-7.604769958,-0.307760934,10.84786446 01160309_DHBD, Cc1ccc(/N=C(/NC(=S)N[C@@H]2CCCC[C@H]2n2c(C)ccc2C)c2ccccc2)cc1,1,53.23266299,-0.2699,0.00294,-7.34435686,0.080001516,12.71666628 01160361_DHBD, Cc1ccc(/N=C(/NC(=S)N[C@]23CC[C@H](CC2=O)C3(C)C)c2ccccc2)cc1,1,54.44055757,-0.2669,0.00733,-7.26272266,0.199459562,13.29238838 01160987_DHBD, Cc1ccc(/N=C(/NS(=O)(=O)Nc2ccc([N+](=O)[O-])c[n+]2[O-])c2ccccc2)cc1,6,179.2271182,-0.29827,-0.05439,-8.116344278,-1.480028046,5.198181491 01161275_DHBD, Cc1ccc(/N=C(/Nc2c(NC(=O)[C@H]3CCC(=O)N3)c2=O)c2ccccc2)cc1,4,3.818199174,-0.29546,0.00972,-8.039880244,0.264494808,13.60582251 01162079_DHBD, Cc1ccc(/N=C(/Nc2c(N[C@@H]3CCCC[C@H]3N(C)Cc3ccccc3B(O)O)c2=O)c2ccccc2)cc1,4,15.04290418,-0.26904,0.01041,-7.320955056,0.283270674,13.69631187 01163043_DHBD, Cc1ccc(/N=C(/Nc2c(Nc3nc(C(C)(C)C)c[nH]3)c2=O)c2ccccc2)cc1,4,1.767254937,-0.27114,0.00034,-7.378098996,0.009251876,12.37569191 01163313_DHBD, Cc1ccc(C#Cc2ccc(NC(=O)NCCCc3c[nH]cn3)cc2)cc1,0,8.562337171,-0.26681,0.00945,-7.260273634,0.25714773,13.57041364 01163937_DHBD, Cc1ccc(C#Cc2ccc(NC(=S)N[C@@H]3CCCC[C@H]3N(C)Cc3ccccc3B(O)O)cc2)cc1,1,31.27028859,-0.27195,0.00074,-7.40014023,0.020136436,12.42814951 01164072_DHBD, Cc1ccc(C#Cc2ccc(NC(=S)Nc3ccc(C(=O)O)c(O)c3)cc2)cc1,1,49.22237674,-0.27863,-0.01575,-7.581912382,-0.42857955,10.26558516 01164106_DHBD, Cc1ccc(C#Cc2ccc(NC(=S)Nc3ccc([N+](=O)[O-])cn3)cc2)cc1,1,46.55251033,-0.27999,-0.04193,-7.618919886,-1.140974002,6.832235572 01164686_DHBD, Cc1ccc(C#Cc2ccc(NS(=O)(=O)Nc3ccccc3SC(C)(C)C)cc2)cc1,6,22.89247734,-0.27764,0.00168,-7.554973096,0.045715152,12.55142486 01165531_DHBD, Cc1ccc(C#Cc2ccc(Nc3c(NCc4ccco4)c3=O)cc2)cc1,4,10.56880493,-0.26881,-0.00239,-7.314696434,-0.065035246,12.01766883 01165634_DHBD, Cc1ccc(C#Cc2ccc(Nc3c(N[C@@H](CO)Cc4ccccc4)c(=S)c3=S)cc2)cc1,3,35.80018788,-0.26376,-0.02497,-7.177278864,-0.679468658,9.056437596 01165839_DHBD, Cc1ccc(C#Cc2ccc(Nc3c(N[C@H](C)c4cccc5ccccc45)c3=O)cc2)cc1,4,19.51176182,-0.26099,0.0065,-7.101903286,0.1768741,13.18353888 01165868_DHBD, Cc1ccc(C#Cc2ccc(Nc3c(N[C@H](CO)c4ccccc4)c(=O)c(=O)c3=O)cc2)cc1,5,46.03579419,-0.27708,-0.03903,-7.539734712,-1.062060942,7.212553135 01165887_DHBD, Cc1ccc(C#Cc2ccc(Nc3c(N[C@H](Cc4ccccc4)C(=O)O)c3=O)cc2)cc1,4,15.18949042,-0.26987,-0.00088,-7.343540518,-0.023946032,12.21569625 01165892_DHBD, Cc1ccc(C#Cc2ccc(Nc3c(N[C@H](c4ccccc4)[C@H](N)c4ccccc4)c(=O)c(=O)c3=O)cc2)cc1,5,49.67927216,-0.27469,-0.0358,-7.474699466,-0.97416812,7.636148214 01165913_DHBD, Cc1ccc(C#Cc2ccc(Nc3c(N[C@H]4CC[C@H](C)CC4)c(=O)c3=O)cc2)cc1,2,28.9595568,-0.27262,-0.00878,-7.418371868,-0.238916092,11.17965875 01166013_DHBD, Cc1ccc(C#Cc2ccc(Nc3c(Nc4c(F)c(F)nc(F)c4F)c(=O)c3=O)cc2)cc1,2,45.22290722,-0.2793,-0.02274,-7.60014402,-0.618787236,9.348888688 01166151_DHBD, Cc1ccc(C#Cc2ccc(Nc3c(Nc4cc(Cl)cc5c4O[C@](CO)(CN4CCCC4)CC5(C)C)c3=O)cc2)cc1,4,46.26119659,-0.26724,-0.00122,-7.271974536,-0.033197908,12.17110729 01166241_DHBD, Cc1ccc(C#Cc2ccc(Nc3c(Nc4ccc(C#N)cc4)c(=O)c3=O)cc2)cc1,2,53.20596053,-0.2867,-0.01825,-7.80150838,-0.49660805,9.93772519 01166267_DHBD, Cc1ccc(C#Cc2ccc(Nc3c(Nc4ccc(C(F)(F)F)cc4)c3=O)cc2)cc1,4,0.032866153,-0.26886,0.00097,-7.316057004,0.026395058,12.45831263 01166317_DHBD, Cc1ccc(C#Cc2ccc(Nc3c(Nc4ccc(F)c(F)c4F)c(=O)c3=O)cc2)cc1,2,34.66792156,-0.27146,-0.01027,-7.386806644,-0.279461078,10.98425421 01166679_DHBD, Cc1ccc(C#Cc2ccc(Nc3c(Nc4nc(=O)n(Cc5ccccc5)c(=O)[nH]4)c3=O)cc2)cc1,4,82.80718893,-0.2877,-0.01217,-7.82871978,-0.331162738,10.73508063 01167370_DHBD, Cc1ccc(C(=O)NC(=S)NC(=O)[C@H]2CC2(C)C)cc1,1,53.3347608,-0.29359,-0.01075,-7.988994926,-0.29252255,10.92130509 01167417_DHBD, Cc1ccc(C(=O)NC(=S)NC(=S)c2ccccc2)cc1,1,55.78346588,-0.30232,-0.03592,-8.226550448,-0.977433488,7.620410936 01167458_DHBD, Cc1ccc(C(=O)NC(=S)NCCCC(=O)O)cc1,1,39.78661835,-0.29494,0.00084,-8.025730316,0.022857576,12.44126391 01167498_DHBD, Cc1ccc(C(=O)NC(=S)NC[C@@H](C)O)cc1,1,33.07478429,-0.29536,0.00042,-8.037159104,0.011428788,12.38618343 01167643_DHBD, Cc1ccc(C(=O)NC(=S)Nc2c(Cl)cccc2Cl)cc1,1,57.64525847,-0.29312,-0.00225,-7.976205568,-0.06122565,12.03602899 01167720_DHBD, Cc1ccc(C(=O)NC(=S)Nc2ccc(F)c(F)c2F)cc1,1,40.57735326,-0.30648,-0.01258,-8.339749872,-0.342319412,10.6813116 01168357_DHBD, Cc1ccc(C(=O)NS(=O)(=O)Nc2nonc2C)cc1,6,70.30384947,-0.34985,-0.00959,-9.51990829,-0.260957326,11.07343212 01168536_DHBD, Cc1ccc(C(=O)Nc2c(NC(=O)[C@H]3SC(N)=C(C#N)[C@@H]3c3ccc(Cl)cc3)c(=O)c(=O)c2=O)cc1,5,56.34152968,-0.30924,-0.0523,-8.414853336,-1.42315622,5.472272424 01169122_DHBD, Cc1ccc(C(=O)Nc2c(NCc3ccc(C(=O)c4ccc(C)cc4)cc3)c(=S)c2=S)cc1,3,28.58340611,-0.28449,-0.03105,-7.741371186,-0.84491397,8.259082154 01169152_DHBD, Cc1ccc(C(=O)Nc2c(NCc3ccco3)c(=O)c(=O)c2=O)cc1,5,40.87918536,-0.30846,-0.04557,-8.393628444,-1.240023498,6.354871459 01169213_DHBD, Cc1ccc(C(=O)Nc2c(N[C@@H](C(=O)N(C)Cc3ccccc3)C(C)(C)C)c(=O)c2=O)cc1,2,8.840177039,-0.30298,-0.0198,-8.244509972,-0.53878572,9.73445201 01169391_DHBD, Cc1ccc(C(=O)Nc2c(N[C@@H]3c4ccccc4C[C@@H]3O)c2=O)cc1,4,12.95449551,-0.28966,0.00686,-7.882054124,0.186670204,13.23075071 01169400_DHBD, Cc1ccc(C(=O)Nc2c(N[C@H](C(=O)N(CC(C)C)CC(C)C)C(C)(C)C)c(=O)c(=O)c2=O)cc1,5,39.93336065,-0.3057,-0.04924,-8.31852498,-1.339889336,5.873573025 01169810_DHBD, Cc1ccc(C(=O)Nc2c(Nc3cc[nH]n3)c(=S)c2=S)cc1,3,40.45908151,-0.28018,-0.02779,-7.624090052,-0.756204806,8.686611552 01170154_DHBD, Cc1ccc(C(=O)Nc2c(Nc3ccccc3-c3nc4ccccc4c4nc5ccccc5n34)c(=S)c2=S)cc1,3,40.2783817,-0.28526,-0.03033,-7.762323964,-0.825321762,8.353505824 01170520_DHBD, Cc1ccc(C(=O)c2ccc(CNC(=O)NC(N)=NC(=O)OC(C)(C)C)cc2)cc1,0,11.72952563,-0.32767,-0.00946,-8.916359438,-0.257419844,11.09048084 01170742_DHBD, Cc1ccc(C(=O)c2ccc(CNC(=O)Nc3c(F)cc(F)cc3Br)cc2)cc1,0,52.25775132,-0.32292,-0.00706,-8.787105288,-0.192112484,11.40522641 01170804_DHBD, Cc1ccc(C(=O)c2ccc(CNC(=O)Nc3ccc(C)c(Cl)c3)cc2)cc1,0,28.0884603,-0.29575,-0.00792,-8.04777155,-0.215514288,11.29244258 01171003_DHBD, Cc1ccc(C(=O)c2ccc(CNC(=S)NC(=O)c3ccc4ccccc4c3)cc2)cc1,1,29.33525963,-0.29652,-0.01762,-8.068724328,-0.479464868,10.0203459 01171011_DHBD, Cc1ccc(C(=O)c2ccc(CNC(=S)NC(=O)c3ccccc3)cc2)cc1,1,43.69864369,-0.29357,-0.01452,-7.988450698,-0.395109528,10.42689226 01171417_DHBD, Cc1ccc(C(=O)c2ccc(CNC(=S)Nc3nc(-c4ccccc4)n[nH]3)cc2)cc1,1,12.07998282,-0.29755,-0.01379,-8.09675207,-0.375245206,10.52262737 01171967_DHBD, Cc1ccc(C(=O)c2ccc(CNS(=O)(=O)Nc3nonc3CO)cc2)cc1,6,54.59320031,-0.32939,-0.01067,-8.963163046,-0.290345638,10.93179661 01171970_DHBD, Cc1ccc(C(=O)c2ccc(CNc3c(N/C(=N/c4ccccc4)c4ccccc4)c(=O)c3=O)cc2)cc1,2,17.29785198,-0.2875,-0.01266,-7.8232775,-0.344496324,10.67082008 01172045_DHBD, Cc1ccc(C(=O)c2ccc(CNc3c(NC(=O)CCc4ccccc4)c(=O)c(=O)c3=O)cc2)cc1,5,56.71005995,-0.30996,-0.04691,-8.434445544,-1.276486774,6.179138516 01172266_DHBD, Cc1ccc(C(=O)c2ccc(CNc3c(NC(=O)c4ccccc4C)c(=O)c3=O)cc2)cc1,2,25.68894705,-0.30739,-0.01428,-8.364512246,-0.388578792,10.45836682 01172477_DHBD, Cc1ccc(C(=O)c2ccc(CNc3c(NCCC(N)=O)c(=O)c(=O)c3=O)cc2)cc1,5,33.00081789,-0.28775,-0.03064,-7.83008035,-0.833757296,8.312851188 01172979_DHBD, Cc1ccc(C(=O)c2ccc(CNc3c(N[C@@H]4C[C@@H]5C[C@H]([C@H]4C)C5(C)C)c(=S)c3=S)cc2)cc1,3,2.983747191,-0.26999,-0.01478,-7.346805886,-0.402184492,10.39279483 01172997_DHBD, Cc1ccc(C(=O)c2ccc(CNc3c(N[C@@H]4c5ccccc5C[C@H]4OC(=O)CCl)c(=O)c(=O)c3=O)cc2)cc1,5,34.93520074,-0.28894,-0.02776,-7.862461916,-0.755388464,8.690545872 01173098_DHBD, Cc1ccc(C(=O)c2ccc(CNc3c(N[C@H](CP(c4ccccc4)c4ccccc4)C(C)C)c(=O)c3=O)cc2)cc1,2,10.67572844,-0.27927,-0.01589,-7.599327678,-0.432389146,10.247225 01173434_DHBD, Cc1ccc(C(=O)c2ccc(CNc3c(Nc4ccc(/C=[N+](\[O-])C(C)(C)C)cc4)c(=O)c3=O)cc2)cc1,2,18.02049243,-0.26543,-0.01264,-7.222721902,-0.343952096,10.67344296 01173442_DHBD, Cc1ccc(C(=O)c2ccc(CNc3c(Nc4ccc(Br)c(C(F)(F)F)c4)c(=O)c3=O)cc2)cc1,2,16.5945367,-0.29217,-0.01674,-7.950354738,-0.455518836,10.13575261 01173493_DHBD, Cc1ccc(C(=O)c2ccc(CNc3c(Nc4ccc(C)cc4C(=O)O)c(=O)c(=O)c3=O)cc2)cc1,5,52.82397772,-0.28761,-0.04681,-7.826270754,-1.273765634,6.192252914 01173633_DHBD, Cc1ccc(C(=O)c2ccc(CNc3c(Nc4ccc5ccccc5c4)c(=O)c(=O)c3=O)cc2)cc1,5,42.90838155,-0.28095,-0.0381,-7.64504283,-1.03675434,7.334517043 01173666_DHBD, Cc1ccc(C(=O)c2ccc(CNc3c(Nc4cccc(/N=N/c5cccc([N+](=O)[O-])c5)c4)c(=O)c3=O)cc2)cc1,2,31.39268512,-0.29069,-0.04385,-7.910081866,-1.19321989,6.580439117 01173692_DHBD, Cc1ccc(C(=O)c2ccc(CNc3c(Nc4cccc(CO)c4)c3=O)cc2)cc1,4,17.75448791,-0.27841,-0.0133,-7.575925874,-0.36191162,10.58688793 01173808_DHBD, Cc1ccc(C(=O)c2ccc(CNc3c(Nc4ccccc4C#Cc4ccccc4/C([O-])=C/C(=O)c4ccccc4)c3=O)cc2)cc1,4,34.62675,-0.27482,-0.01881,-7.478236948,-0.511846434,9.864284558 01173904_DHBD, Cc1ccc(C(=O)c2ccc(CNc3c(Nc4nc(C)cc(-c5ccccc5)n4)c3=O)cc2)cc1,4,10.06205635,-0.28433,-0.0164,-7.737017362,-0.44626696,10.18034157 01174149_DHBD, Cc1ccc(C)c(NC(=O)NCCC(=O)O)c1,0,48.32099395,-0.29644,0.05495,-8.066547416,1.49526643,19.53746506 01174336_DHBD, Cc1ccc(C)c(NC(=O)Nc2c(F)cc(O)cc2F)c1,0,5.356458928,-0.29625,0.04436,-8.06137725,1.207097704,18.14865023 01174567_DHBD, Cc1ccc(C)c(NC(=S)NC(=O)[C@H]2CCC(=O)N2)c1,1,54.62705961,-0.29814,0.00667,-8.112806796,0.181500038,13.20583335 01174616_DHBD, Cc1ccc(C)c(NC(=S)NC(CO)CO)c1,1,13.59436939,-0.28339,0.03967,-7.711438646,1.079476238,17.53358493 01174697_DHBD, Cc1ccc(C)c(NC(=S)NC[C@@]2(O)[C@H]([C@@H]3COC(C)(C)O3)O[C@H]3OC(C)(C)O[C@H]32)c1,1,41.44383741,-0.30451,0.02745,-8.286143414,0.74695293,15.93100541 01174826_DHBD, Cc1ccc(C)c(NC(=S)Nc2c(Cl)cccc2Cl)c1,1,57.55448569,-0.29135,0.02226,-7.92804139,0.605725764,15.25036811 01175022_DHBD, Cc1ccc(C)c(NS(=O)(=O)NC#N)c1,6,23.13796712,-0.31908,0.03668,-8.682613512,0.998114152,17.14146441 01175728_DHBD, Cc1ccc(C)c(Nc2c(NC(=O)c3ccc(-c4ccccc4)cc3)c2=O)c1,4,35.69619907,-0.28556,-0.01269,-7.770487384,-0.345312666,10.66688576 01175940_DHBD, Cc1ccc(C)c(Nc2c(NC3CCN(Cc4ccccc4)CC3)c2=O)c1,4,31.00532601,-0.26971,0.04919,-7.339186694,1.338528766,18.78207569 01176477_DHBD, Cc1ccc(C)c(Nc2c(N[C@@H]3CC[C@@H]3C(=O)OC(C)(C)C)c(=O)c(=O)c2=O)c1,5,56.17980648,-0.28191,-0.02898,-7.671165774,-0.788586372,8.530550207 01176699_DHBD, Cc1ccc(C)c(Nc2c(Nc3c(C(C)C)cccc3C(C)C)c(=S)c2=S)c1,3,32.8924684,-0.26864,-0.01007,-7.310070496,-0.274018798,11.01048301 01176771_DHBD, Cc1ccc(C)c(Nc2c(Nc3cc(C#N)nn3-c3c(Cl)cc(C(F)(F)F)cc3Cl)c(=S)c2=S)c1,3,35.06604747,-0.28673,-0.03496,-7.802324722,-0.951310544,7.746309163 01176943_DHBD, Cc1ccc(C)c(Nc2c(Nc3ccc(C(=C(C#N)C#N)C(=C(C#N)C#N)c4ccccc4)cc3)c(=S)c2=S)c1,3,34.28594959,-0.28506,-0.08109,-7.756881684,-2.206572426,1.696637031 01176983_DHBD, Cc1ccc(C)c(Nc2c(Nc3ccc(CCO)cc3)c(=S)c2=S)c1,3,39.30826831,-0.2682,-0.01638,-7.29809748,-0.445722732,10.18296445 01177186_DHBD, Cc1ccc(C)c(Nc2c(Nc3cccc4c(OCC(C)C)cc(C(=O)NCc5c(F)c(F)c(F)c(F)c5F)nc34)c(=O)c2=O)c1,2,22.06273484,-0.27167,-0.02219,-7.392521038,-0.603820966,9.421017881 01177684_DHBD, Cc1ccc(C)n1[C@@H]1CCCC[C@H]1NC(=O)NCc1cccs1,0,41.16145621,-0.27313,0.04587,-7.432249682,1.248186918,18.34667765 01177795_DHBD, Cc1ccc(C)n1[C@@H]1CCCC[C@H]1NC(=O)Nc1c(F)cc(F)cc1Br,0,45.46965316,-0.26455,0.02545,-7.19877587,0.69253013,15.66871743 01177834_DHBD, Cc1ccc(C)n1[C@@H]1CCCC[C@H]1NC(=O)Nc1ccc(C#N)cc1,0,0.945380136,-0.26986,0.00895,-7.343268404,0.24354203,13.50484164 01178018_DHBD, Cc1ccc(C)n1[C@@H]1CCCC[C@H]1NC(=S)NC(=O)c1cccc(C(F)(F)F)c1,1,51.20200246,-0.27584,-0.01046,-7.505992576,-0.284631244,10.95933685 01178027_DHBD, Cc1ccc(C)n1[C@@H]1CCCC[C@H]1NC(=S)NC(=O)c1ccccc1F,1,35.21048289,-0.26723,-0.01272,-7.271702422,-0.346129008,10.66295144 01178413_DHBD, Cc1ccc(C)n1[C@@H]1CCCC[C@H]1NS(=O)(=O)NC(=Nc1cc([N+](=O)[O-])ccc1Cl)c1ccccc1,6,22.02753387,-0.29741,-0.02081,-8.092942474,-0.566269234,9.601996583 01178421_DHBD, Cc1ccc(C)n1[C@@H]1CCCC[C@H]1NS(=O)(=O)NC(=O)C1=CCCC1,6,90.24917752,-0.27754,0.01532,-7.552251956,0.416878648,14.34022884 01179050_DHBD, Cc1ccc(C)n1[C@@H]1CCCC[C@H]1Nc1c(NC(=O)c2c(Cl)cccc2Cl)c(=O)c(=O)c1=O,5,47.66654654,-0.27722,-0.05737,-7.543544308,-1.561118018,4.807372409 01179077_DHBD, Cc1ccc(C)n1[C@@H]1CCCC[C@H]1Nc1c(NC(=O)c2ccc(Br)cc2)c1=O,4,46.80296881,-0.26971,-0.0163,-7.339186694,-0.44354582,10.19345597 01179198_DHBD, Cc1ccc(C)n1[C@@H]1CCCC[C@H]1Nc1c(NC(C)C)c(=O)c(=O)c1=O,5,43.07550755,-0.27929,-0.01847,-7.599871906,-0.502594558,9.908873513 01179205_DHBD, Cc1ccc(C)n1[C@@H]1CCCC[C@H]1Nc1c(NC(CO)(CO)CO)c1=O,4,0.168421167,-0.27771,0.08123,-7.556877894,2.210382022,22.98392904 01179252_DHBD, Cc1ccc(C)n1[C@@H]1CCCC[C@H]1Nc1c(NC2([C@H]3CCCS3(=O)=O)CCCCC2)c(=S)c1=S,3,28.89402756,-0.27279,-0.01371,-7.422997806,-0.373068294,10.53311889 01179253_DHBD, Cc1ccc(C)n1[C@@H]1CCCC[C@H]1Nc1c(NC2([C@H]3CCCS3(=O)=O)CCCCC2)c1=O,4,18.50016887,-0.26273,0.07175,-7.149251122,1.95241795,21.74068404 01179280_DHBD, Cc1ccc(C)n1[C@@H]1CCCC[C@H]1Nc1c(NC=C(c2ccc(F)cc2)c2ccc(F)cc2)c(=S)c1=S,3,6.925247205,-0.26509,-0.02527,-7.213470026,-0.687632078,9.0170944 01179738_DHBD, Cc1ccc(C)n1[C@@H]1CCCC[C@H]1Nc1c(N[C@@H]2CCCC[C@@H]2N)c(=O)c(=O)c1=O,5,37.6592854,-0.27805,-0.01372,-7.56612977,-0.373340408,10.53180745 01180295_DHBD, Cc1ccc(C)n1[C@@H]1CCCC[C@H]1Nc1c(Nc2ccc(NS(C)(=O)=O)c(Oc3ccccc3)c2)c(=O)c1=O,2,8.957898589,-0.27235,0.00248,-7.41102479,0.067484272,12.65634005 01180354_DHBD, Cc1ccc(C)n1[C@@H]1CCCC[C@H]1Nc1c(Nc2ccc3ccc4cccc5ccc2c3c45)c(=O)c(=O)c1=O,5,53.58245578,-0.26082,-0.0268,-7.097277348,-0.72926552,8.816444099 01180450_DHBD, Cc1ccc(C)n1[C@@H]1CCCC[C@H]1Nc1c(Nc2cccc3cnccc23)c(=O)c(=O)c1=O,5,55.17054114,-0.28265,-0.02937,-7.69130221,-0.799198818,8.479404052 01181052_DHBD, Cc1ccc(NC(=O)NCCC(C)C)c(C(=O)O)c1,0,15.80340385,-0.29007,0.00248,-7.893210798,0.067484272,12.65634005 01181643_DHBD, Cc1ccc(NC(=O)Nc2cc(C(C)(C)C)nn2C)c(O)c1,0,26.57300178,-0.28606,0.04601,-7.784093084,1.251996514,18.36503781 01181680_DHBD, Cc1ccc(NC(=O)Nc2cc(Cl)cc3c2O[C@](CO)(CN2CCCC2)CC3(C)C)cc1Cl,0,11.64228959,-0.28212,0.0361,-7.676880168,0.98233154,17.0654009 01181761_DHBD, Cc1ccc(NC(=O)Nc2ccc(C(C)(C)C)cc2C#Cc2ccccn2)cc1Cl,0,6.197185823,-0.27824,-0.01951,-7.571299936,-0.530894414,9.772483766 01181858_DHBD, Cc1ccc(NC(=O)Nc2ccc3c(c2)C(C)(C)CC(C)(C)S3)c(O)c1,0,7.032105457,-0.27101,0.03804,-7.374561514,1.035121656,17.31982023 01182383_DHBD, Cc1ccc(NC(=O)n2nc(NC(=O)N[C@@H](Cc3ccccc3)C(N)=O)cc2C)cc1,0,18.28042063,-0.30065,0.02599,-8.18110741,0.707224286,15.73953519 01182692_DHBD, Cc1ccc(NC(=O)n2nc(NC(=S)NC(=O)CCCl)cc2C)cc1,1,38.08864073,-0.29936,0.00493,-8.146004704,0.134152202,12.97764282 01182985_DHBD, Cc1ccc(NC(=O)n2nc(NC(=S)Nc3c(C)cccc3C(C)C)cc2C)cc1,1,42.72535114,-0.28743,0.02038,-7.821372702,0.554568332,15.00381742 01183441_DHBD, Cc1ccc(NC(=O)n2nc(NS(=O)(=O)N[C@@H]3CCCC[C@H]3n3c(C)ccc3-c3ccccc3)cc2C)cc1,6,1.975455965,-0.26428,0.0166,-7.191428792,0.45170924,14.50809315 01183612_DHBD, Cc1ccc(NC(=O)n2nc(NS(=O)(=O)Nc3ccc4ccccc4c3-c3c(N(C)C)ccc4ccccc34)cc2C)cc1,6,18.51798594,-0.26566,0.00088,-7.228980524,0.023946032,12.44650967 01184130_DHBD, Cc1ccc(NC(=O)n2nc(Nc3c(NC4(C5CC5)CC4)c(=O)c(=O)c3=O)cc2C)cc1,5,46.39174565,-0.28587,-0.03486,-7.778922918,-0.948589404,7.759423562 01184399_DHBD, Cc1ccc(NC(=O)n2nc(Nc3c(NC[C@@H]4CCC5=NN(c6ccccc6)[C]N54)c(=O)c3=O)cc2C)cc1,2,28.74362717,-0.27682,0.00792,-7.532659748,0.215514288,13.36976334 01184624_DHBD, Cc1ccc(NC(=O)n2nc(Nc3c(N[C@@H](Cc4ccccc4)[C@H]4CC(=O)N(C)N4C)c(=S)c3=S)cc2C)cc1,3,12.00574305,-0.27552,-0.02252,-7.497284928,-0.612800728,9.377740365 01184868_DHBD, Cc1ccc(NC(=O)n2nc(Nc3c(N[C@H](c4ccccc4)[C@H](N)c4ccccc4)c(=S)c3=S)cc2C)cc1,3,13.14006724,-0.27095,-0.0192,-7.37292883,-0.52245888,9.813138403 01185198_DHBD, Cc1ccc(NC(=O)n2nc(Nc3c(Nc4ccc(Br)c(C)c4)c(=O)c(=O)c3=O)cc2C)cc1,5,53.58656335,-0.28507,-0.04478,-7.757153798,-1.218526492,6.458475208 01185321_DHBD, Cc1ccc(NC(=O)n2nc(Nc3c(Nc4ccc(NS(C)(=O)=O)c(Oc5ccccc5)c4)c3=O)cc2C)cc1,4,0.814634244,-0.27912,0.02374,-7.595245968,0.645998636,15.44446122 01185544_DHBD, Cc1ccc(NC(=O)n2nc(Nc3c(Nc4ccccc4B(F)F)c(=S)c3=S)cc2C)cc1,3,30.93949065,-0.28182,-0.0328,-7.668716748,-0.89253392,8.029580176 01185632_DHBD, Cc1ccc(NC(=O)n2nc(Nc3c(Nc4nc(-c5ccccc5)cs4)c(=S)c3=S)cc2C)cc1,3,36.87006573,-0.27957,-0.02909,-7.607491098,-0.791579626,8.516124369 01185636_DHBD, Cc1ccc(NC(=O)n2nc(Nc3c(Nc4nc(-c5ccccc5)n[nH]4)c(=S)c3=S)cc2C)cc1,3,6.512534566,-0.28292,-0.03612,-7.698649288,-0.982875768,7.594182138 01185738_DHBD, Cc1ccc(NC(=O)n2nc(Nc3c(Nc4nnc(-c5ccc(Cl)cc5Cl)s4)c(=O)c(=O)c3=O)cc2C)cc1,5,50.43421908,-0.29956,-0.06226,-8.151446984,-1.694181764,4.166078311 01186394_DHBD, Cc1ccc(NC(=S)N[C@@H](C(C)C)P(=O)(Oc2ccccc2)Oc2ccccc2)c(C(=O)O)c1,1,24.52146977,-0.29351,-0.00754,-7.986818014,-0.205173956,11.34227729 01186525_DHBD, Cc1ccc(NC(=S)N[C@H](C(=O)N(C)C)C(C)(C)C)c(C(=O)O)c1,1,51.89729437,-0.28271,0.00609,-7.692934894,0.165717426,13.12976984 01186752_DHBD, Cc1ccc(NC(=S)Nc2cc(C)c3c(c2C)/C(=C2\c4ccccc4-c4ccc(N(C)C)cc42)[C@H](C)CS3)c(O)c1,1,12.47347968,-0.25794,-0.02277,-7.018908516,-0.619603578,9.344954368 01186847_DHBD, Cc1ccc(NC(=S)Nc2ccc(C(=O)C(F)(F)F)cc2)c(O)c1,1,47.89443298,-0.29571,-0.02559,-8.046683094,-0.696339726,8.975128324 01186980_DHBD, Cc1ccc(NC(=S)Nc2ccc3cccnc3n2)c(C(=O)O)c1,1,57.88926089,-0.28716,-0.01539,-7.814025624,-0.418783446,10.31279699 01187437_DHBD, Cc1ccc(NS(=O)(=O)NC(=O)c2ccc([N+](=O)[O-])cc2)cc1Cl,6,28.20885811,-0.33045,-0.05518,-8.99200713,-1.501525052,5.094577741 01187463_DHBD, Cc1ccc(NS(=O)(=O)NC(=O)c2ccccc2Br)c(O)c1,6,98.10388472,-0.3118,0.00698,-8.48451452,0.189935572,13.24648799 01187755_DHBD, Cc1ccc(NS(=O)(=O)NC[C@@H]2CCCCC2=O)cc1Cl,6,4.863062044,-0.30467,0.02018,-8.290497238,0.549126052,14.97758862 01188041_DHBD, Cc1ccc(NS(=O)(=O)N[C@H](C)c2nc3ccc(F)cc3s2)c(O)c1,6,11.94601946,-0.31027,0.01159,-8.442881078,0.315380126,13.85106177 01188080_DHBD, Cc1ccc(NS(=O)(=O)N[C@H]2CCCC[C@H]2NS(=O)C(C)(C)C)c(O)c1,6,21.52293629,-0.30913,0.0402,-8.411860082,1.09389828,17.60309125 01188590_DHBD, Cc1ccc(NS(=O)(=O)Nc2ccccc2NS(=O)(=O)c2ccccc2)c(C(=O)O)c1,6,25.69621731,-0.3011,-0.00887,-8.19335254,-0.241365118,11.16785579 01188888_DHBD, Cc1ccc(Nc2c(NC(=O)CC(C)C)c2=O)c(O)c1,4,38.1852866,-0.28092,0.03991,-7.644226488,1.086006974,17.56505949 01189168_DHBD, Cc1ccc(Nc2c(NC(=O)[C@@H]3SC(N)=C(C#N)[C@H]3c3cccs3)c(=O)c(=O)c2=O)cc1Cl,5,49.20474028,-0.2993,-0.04972,-8.14437202,-1.352950808,5.810623911 01189338_DHBD, Cc1ccc(Nc2c(NC(=O)c3ccc(-c4ccc(Cl)cc4C(F)(F)F)o3)c(=O)c2=O)c(O)c1,2,41.67650002,-0.29011,-0.025,-7.894299254,-0.680285,9.052503276 01189473_DHBD, Cc1ccc(Nc2c(NC(=O)c3ccc4ccccc4c3)c(=S)c2=S)c(O)c1,3,39.62253908,-0.27572,-0.02647,-7.502727208,-0.720285758,8.859721615 01190137_DHBD, Cc1ccc(Nc2c(NCC(N)=O)c2=O)cc1Cl,4,23.79821962,-0.28487,0.03419,-7.751711518,0.930357766,16.81491588 01190453_DHBD, Cc1ccc(Nc2c(NCCOP3N(c4ccccc4)CCN3c3ccccc3)c(=O)c2=O)c(C(=O)O)c1,2,14.88814927,-0.28347,0.00241,-7.713615558,0.065579474,12.64715997 01190624_DHBD, Cc1ccc(Nc2c(NCCc3cccs3)c(=S)c2=S)c(C(=O)O)c1,3,14.07151535,-0.27208,-0.02377,-7.403677712,-0.646814978,9.213810381 01190878_DHBD, Cc1ccc(Nc2c(NCc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)c(=S)c2=S)cc1Cl,3,8.389170338,-0.27112,-0.01966,-7.377554768,-0.534976124,9.752812168 01190883_DHBD, Cc1ccc(Nc2c(NCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c(=O)c(=O)c2=O)c(O)c1,5,50.18809997,-0.288,-0.03685,-7.8368832,-1.00274009,7.498447027 01191669_DHBD, Cc1ccc(Nc2c(N[C@@H]3[C@@H](CC4CCCCC4)[C@H]4CC[C@]3(C)C4(C)C)c2=O)cc1Cl,4,17.6624995,-0.27189,0.02877,-7.398507546,0.782871978,16.10411547 01191689_DHBD, Cc1ccc(Nc2c(N[C@@H]3c4ccccc4C[C@H]3OC(=O)CCl)c(=S)c2=S)c(O)c1,3,19.00272107,-0.2685,-0.01072,-7.3062609,-0.291706208,10.92523941 01192947_DHBD, Cc1ccc(Nc2c(Nc3ccc(Br)cn3)c(=O)c2=O)cc1Cl,2,0.015826261,-0.28685,-0.00872,-7.80559009,-0.237283408,11.18752739 01192999_DHBD, Cc1ccc(Nc2c(Nc3ccc(C(=O)O)c(O)c3)c2=O)c(C(=O)O)c1,4,0.020750008,-0.28376,-0.00827,-7.721506864,-0.225038278,11.24654218 01193229_DHBD, Cc1ccc(Nc2c(Nc3ccc(N4CCOCC4)c(F)c3)c2=O)cc1Cl,4,0.115486502,-0.25866,0.03566,-7.038500724,0.970358524,17.00769754 01193235_DHBD, Cc1ccc(Nc2c(Nc3ccc(N4CCOCC4)cc3)c(=O)c2=O)cc1Cl,2,21.29869312,-0.25993,0.00395,-7.073059202,0.10748503,12.84912171 01193521_DHBD, Cc1ccc(Nc2c(Nc3ccc4cccnc4n3)c(=S)c2=S)c(O)c1,3,28.23797755,-0.27711,-0.04061,-7.540551054,-1.105054954,7.005345635 01193819_DHBD, Cc1ccc(Nc2c(Nc3ccccc3-c3ccc4ccccc4n3)c2=O)c(C(=O)O)c1,4,66.1845782,-0.26869,-0.02094,-7.311431066,-0.569806716,9.584947865 01194055_DHBD, Cc1ccc(Nc2c(Nc3ccccc3NC(=O)c3cccc(N)c3)c(=O)c2=O)cc1Cl,2,57.2686866,-0.27303,0.00233,-7.429528542,0.063402562,12.63666845 01194297_DHBD, Cc1ccc(Nc2c(Nc3nc(O)cc(-c4ccccc4)n3)c(=S)c2=S)c(O)c1,3,38.73690728,-0.27132,-0.0183,-7.382997048,-0.49796862,9.931167991 01194372_DHBD, Cc1ccc(Nc2c(Nc3nc[nH]n3)c2=O)c(O)c1,4,5.867309385,-0.2732,0.0474,-7.43415448,1.28982036,18.54732795 01194422_DHBD, Cc1ccc(Nc2c(Nc3ncccc3-c3ccccc3)c(=S)c2=S)cc1Cl,3,47.14510044,-0.27043,-0.01944,-7.358778902,-0.528989616,9.781663846 01194544_DHBD, Cc1ccc(Nc2c(Nc3nncs3)c2=O)c(O)c1,4,76.55939177,-0.28906,0.01097,-7.865727284,0.298509058,13.7697525 01194591_DHBD, Cc1ccc(Nc2c(Nc3nonc3CO)c2=O)c(C(=O)O)c1,4,41.3609769,-0.28884,-0.00651,-7.859740776,-0.177146214,11.4773556 01194832_DHBD, Cc1ccc(O)c(NC(=O)N[C@@H]2CCCC[C@H]2N(C)CCO)c1,0,21.27387081,-0.2786,0.05667,-7.58109604,1.542070038,19.76303272 01195202_DHBD, Cc1ccc(O)c(NC(=S)NC2CCN(Cc3ccccc3)CC2)c1,1,39.08076878,-0.27864,0.04051,-7.582184496,1.102333814,17.64374588 01195324_DHBD, Cc1ccc(O)c(NC(=S)N[C@@H]2CCCC[C@H]2/N=C/c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c1,1,22.93490386,-0.28119,0.00074,-7.651573566,0.020136436,12.42814951 01195426_DHBD, Cc1ccc(O)c(NC(=S)Nc2cc(Cl)c(OC(F)(F)[C@@H](F)C(F)(F)F)cc2Cl)c1,1,39.83490678,-0.30033,-0.00453,-8.172399762,-0.123267642,11.7370207 01196027_DHBD, Cc1ccc(O)c(NS(=O)(=O)Nc2ccccc2/N=C/c2ccccc2)c1,6,26.20902696,-0.29434,-0.00642,-8.009403476,-0.174697188,11.48915856 01196574_DHBD, Cc1ccc(O)c(Nc2c(NCCC(C)(C)C)c2=O)c1,4,29.71238296,-0.27925,0.03431,-7.59878345,0.933623134,16.83065316 01196600_DHBD, Cc1ccc(O)c(Nc2c(NCCCCc3c[nH]cn3)c(=O)c2=O)c1,2,29.3084463,-0.27578,0.01656,-7.504359892,0.450620784,14.50284739 01196657_DHBD, Cc1ccc(O)c(Nc2c(NCCNCc3ccccn3)c(=S)c2=S)c1,3,18.89961936,-0.26409,-0.01567,-7.186258626,-0.426402638,10.27607668 01196672_DHBD, Cc1ccc(O)c(Nc2c(NCCSCc3[nH]cnc3Br)c(=O)c2=O)c1,2,7.484799982,-0.28035,0.00206,-7.62871599,0.056055484,12.60125957 01196870_DHBD, Cc1ccc(O)c(Nc2c(NS(=O)(=O)c3cc(C(C)C)ccc3Cl)c2=O)c1,4,34.38368131,-0.27701,-0.0028,-7.537829914,-0.07619192,11.96389979 01197153_DHBD, Cc1ccc(O)c(Nc2c(N[C@H](CC(C)C)NC(=O)[C@@H]3CCCN3C(=O)C(C)(C)C)c(=S)c2=S)c1,3,13.70468448,-0.25872,-0.00776,-7.040133408,-0.211160464,11.31342562 01197272_DHBD, Cc1ccc(O)c(Nc2c(Nc3c(C)cccc3C(C)C)c(=O)c2=O)c1,2,0.618696555,-0.27912,0.01171,-7.595245968,0.318645494,13.86679905 01197544_DHBD, Cc1ccc(O)c(Nc2c(Nc3ccc(C/C=N\OC(C)(C)C)cc3)c(=O)c2=O)c1,2,18.74270846,-0.26944,0.00598,-7.331839616,0.162724172,13.115344 01198199_DHBD, Cc1ccc(Oc2ccc(C#N)cc2S(=O)(=O)NC(=O)NCCCC(N)=O)cc1,0,42.16349776,-0.32335,-0.01137,-8.79880619,-0.309393618,10.83999582 01198457_DHBD, Cc1ccc(Oc2ccc(C#N)cc2S(=O)(=O)NC(=O)Nc2ccc(Cl)cc2)cc1,0,23.11433554,-0.31072,-0.00497,-8.455126208,-0.135240658,11.67931734 01198465_DHBD, Cc1ccc(Oc2ccc(C#N)cc2S(=O)(=O)NC(=O)Nc2ccc(N3CCOCC3)cc2)cc1,0,20.65077951,-0.27091,-0.00408,-7.371840374,-0.111022512,11.79603549 01198533_DHBD, Cc1ccc(Oc2ccc(C#N)cc2S(=O)(=O)NC(=O)Nc2ccccc2N)cc1,0,14.85760606,-0.29851,-0.00552,-8.122875014,-0.150206928,11.60718815 01198721_DHBD, Cc1ccc(Oc2ccc(C#N)cc2S(=O)(=O)NC(=S)NCCCN2CCOCC2)cc1,1,33.32992923,-0.30862,-0.0183,-8.397982268,-0.49796862,9.931167991 01198736_DHBD, Cc1ccc(Oc2ccc(C#N)cc2S(=O)(=O)NC(=S)NCCSCc2[nH]cnc2Br)cc1,1,11.0577574,-0.29883,-0.00598,-8.131582662,-0.162724172,11.54686191 01198780_DHBD, Cc1ccc(Oc2ccc(C#N)cc2S(=O)(=O)NC(=S)NCc2ccccc2)cc1,1,26.73813058,-0.30852,-0.00531,-8.395261128,-0.144492534,11.63472839 01198797_DHBD, Cc1ccc(Oc2ccc(C#N)cc2S(=O)(=O)NC(=S)NS(C)(=O)=O)cc1,1,6.374559263,-0.32484,-0.01156,-8.839351176,-0.314563784,10.81507847 01199323_DHBD, Cc1ccc(Oc2ccc(C#N)cc2S(=O)(=O)NS(=O)(=O)N[C@@H](CCc2ccccc2)P(=O)(Oc2ccccc2)Oc2ccccc2)cc1,6,21.56480902,-0.31964,-0.01002,-8.697851896,-0.272658228,11.01704021 01199398_DHBD, Cc1ccc(Oc2ccc(C#N)cc2S(=O)(=O)NS(=O)(=O)N[C@H]2OC[C@@H](O)[C@H](O)[C@H]2O)cc1,6,79.18364219,-0.33056,-0.01561,-8.995000384,-0.424769954,10.28394532 01199551_DHBD, Cc1ccc(Oc2ccc(C#N)cc2S(=O)(=O)NS(=O)(=O)Nc2ccccc2-n2c(C)csc2=S)cc1,6,35.11835522,-0.2995,-0.00408,-8.1498143,-0.111022512,11.79603549 01199861_DHBD, Cc1ccc(Oc2ccc(C#N)cc2S(=O)(=O)Nc2c(NC(=O)c3ccc(Cl)cc3)c2=O)cc1,4,14.78497728,-0.32279,-0.02404,-8.783567806,-0.654162056,9.178401504 01200523_DHBD, Cc1ccc(Oc2ccc(C#N)cc2S(=O)(=O)Nc2c(N[C@@H](Cc3c[nH]cn3)C(=O)O)c(=O)c2=O)cc1,2,46.43097553,-0.32174,-0.01575,-8.754995836,-0.42857955,10.26558516 01200659_DHBD, Cc1ccc(Oc2ccc(C#N)cc2S(=O)(=O)Nc2c(N[C@H](C(=O)N(C)C)C(C)(C)C)c(=O)c2=O)cc1,2,11.20412496,-0.31883,-0.01462,-8.675810662,-0.397830668,10.41377786 01200985_DHBD, Cc1ccc(Oc2ccc(C#N)cc2S(=O)(=O)Nc2c(Nc3cc(C)c4c(c3C)/C(=C3\c5ccccc5-c5ccc(N(C)C)cc53)[C@H](C)CS4)c2=O)cc1,4,17.59389292,-0.2642,-0.02475,-7.18925188,-0.67348215,9.085289273 01201390_DHBD, Cc1ccc(Oc2ccc(C#N)cc2S(=O)(=O)Nc2c(Nc3cccc4cc[nH]c34)c(=O)c(=O)c2=O)cc1,5,37.69417418,-0.28967,-0.05366,-7.882326238,-1.460163724,5.293916602 01201500_DHBD, Cc1ccc(Oc2ccc(C#N)cc2S(=O)(=O)Nc2c(Nc3ccccc3Nc3cccc4cccnc34)c(=S)c2=S)cc1,3,31.29406932,-0.26857,-0.03557,-7.308165698,-0.967909498,7.666311331 01201909_DHBD, Cc1ccc(S(=O)(=O)/N=C(\N)NC(=O)N[C@@H](Cc2ccccc2)[C@H]2CC(=O)N(C)N2C)cc1,0,1.708113597,-0.29015,0.01988,-7.89538771,0.540962632,14.93824542 01202160_DHBD, Cc1ccc(S(=O)(=O)/N=C(\N)NC(=O)Nc2nc(=O)n(Cc3ccccc3)c(=O)[nH]2)cc1,0,31.81596397,-0.32149,-0.0002,-8.748192986,-0.00544228,12.30487416 01202371_DHBD, Cc1ccc(S(=O)(=O)/N=C(\N)NC(=S)NC[C@H]2CC[C@@](C)(N=C=O)CC2)cc1,1,1.257219653,-0.32241,0.00674,-8.773227474,0.183404836,13.21501343 01202413_DHBD, Cc1ccc(S(=O)(=O)/N=C(\N)NC(=S)N[C@@H](CO)Cc2ccccc2)cc1,1,24.59466509,-0.30295,0.01046,-8.24369363,0.284631244,13.70286906 01202497_DHBD, Cc1ccc(S(=O)(=O)/N=C(\N)NC(=S)Nc2c(C(C)C)cccc2C(C)C)cc1,1,62.70088335,-0.3018,0.0038,-8.21240052,0.10340332,12.82945011 01203038_DHBD, Cc1ccc(S(=O)(=O)/N=C(\N)NS(=O)(=O)Nc2cc(C)ccc2O)cc1,6,53.12338258,-0.29734,0.02582,-8.091037676,0.702598348,15.71724071 01203750_DHBD, Cc1ccc(S(=O)(=O)/N=C(\N)Nc2c(NCCCN3CCOCC3)c(=O)c(=O)c2=O)cc1,5,36.61796814,-0.303,-0.05161,-8.2450542,-1.404380354,5.562761775 01203841_DHBD, Cc1ccc(S(=O)(=O)/N=C(\N)Nc2c(NCCc3ccc(O)c(O)c3)c2=O)cc1,4,28.21342292,-0.28408,0.01891,-7.730214512,0.514567574,14.81103576 01203997_DHBD, Cc1ccc(S(=O)(=O)/N=C(\N)Nc2c(NCc3cccs3)c2=O)cc1,4,18.99181552,-0.30894,0.0203,-8.406689916,0.55239142,14.9933259 01204193_DHBD, Cc1ccc(S(=O)(=O)/N=C(\N)Nc2c(N[C@@H]3CCCC[C@H]3n3c(C)ccc3C)c2=O)cc1,4,7.39476413,-0.27788,0.02711,-7.561503832,0.737701054,15.88641645 01204540_DHBD, Cc1ccc(S(=O)(=O)/N=C(\N)Nc2c(Nc3cc(C)c4c(c3C)/C(=C3/c5c(C)c(Nc6cc(N(C)C)ccn6)cc(C)c5C[C@H]3C)[C@H](C)C4)c(=S)c2=S)cc1,3,78.72205179,-0.2633,-0.03082,-7.16476162,-0.838655348,8.289245271 01204644_DHBD, Cc1ccc(S(=O)(=O)/N=C(\N)Nc2c(Nc3ccc(-c4cn(Cc5ccccn5)nn4)cc3)c(=S)c2=S)cc1,3,24.11472273,-0.28393,-0.03765,-7.726132802,-1.02450921,7.393531838 01204817_DHBD, Cc1ccc(S(=O)(=O)/N=C(\N)Nc2c(Nc3ccc([N+](=O)[O-])cc3)c2=O)cc1,4,58.31318599,-0.31949,-0.0457,-8.693770186,-1.24356098,6.33782274 01204969_DHBD, Cc1ccc(S(=O)(=O)/N=C(\N)Nc2c(Nc3ccccc3-c3ccc4ccccc4n3)c2=O)cc1,4,54.75240926,-0.28636,-0.01559,-7.792256504,-0.424225726,10.2865682 01205078_DHBD, Cc1ccc(S(=O)(=O)/N=C(\N)Nc2c(Nc3cccs3)c(=O)c(=O)c2=O)cc1,5,32.03376179,-0.30019,-0.06032,-8.168590166,-1.641391648,4.420497646 01205224_DHBD, Cc1ccc(S(=O)(=O)/N=C(\N)Nc2c(Nc3nonc3-c3ccc(Cl)cc3)c(=S)c2=S)cc1,3,49.82795365,-0.31108,-0.04496,-8.464922312,-1.223424544,6.434869291 01205699_DHBD, Cc1ccc(S(=O)(=O)NC(=O)Nc2ccccc2N)cc1,0,26.85371777,-0.28931,0.00892,-7.872530134,0.242725688,13.50090732 01206000_DHBD, Cc1ccc(S(=O)(=O)NC(=S)N[C@@H]2[C@@H](CC3CCCCC3)[C@H]3CC[C@]2(C)C3(C)C)cc1,1,4.657748839,-0.29517,0.0148,-8.031988938,0.40272872,14.27203397 01207115_DHBD, Cc1ccc(S(=O)(=O)Nc2c(NC(C)(C)C(=O)O)c(=O)c(=O)c2=O)cc1,5,83.90478957,-0.32139,-0.05739,-8.745471846,-1.561662246,4.804749529 01207984_DHBD, Cc1ccc(S(=O)(=O)Nc2c(Nc3c(C)cccc3C)c(=O)c2=O)cc1,2,49.73326178,-0.30364,-0.0053,-8.262469496,-0.14422042,11.63603983 01208005_DHBD, Cc1ccc(S(=O)(=O)Nc2c(Nc3c(F)c(F)c(F)c(F)c3F)c(=S)c2=S)cc1,3,18.26641265,-0.30426,-0.03939,-8.279340564,-1.071857046,7.1653413 01208006_DHBD, Cc1ccc(S(=O)(=O)Nc2c(Nc3c(F)c(F)c(F)c(F)c3F)c2=O)cc1,4,33.11730952,-0.31076,0.00743,-8.456214664,0.202180702,13.30550278 01208148_DHBD, Cc1ccc(S(=O)(=O)Nc2c(Nc3cc(F)c(F)c(F)c3F)c(=O)c2=O)cc1,2,33.02668461,-0.31026,-0.00342,-8.442608964,-0.093062988,11.88259052 01208187_DHBD, Cc1ccc(S(=O)(=O)Nc2c(Nc3ccc(-c4ccc(I)cc4)cc3)c(=O)c(=O)c2=O)cc1,5,66.61584345,-0.29428,-0.05818,-8.007770792,-1.583159252,4.701145779 01208352_DHBD, Cc1ccc(S(=O)(=O)Nc2c(Nc3ccc(S(N)(=O)=O)cc3)c(=O)c2=O)cc1,2,45.20670315,-0.31256,-0.01683,-8.505195184,-0.457967862,10.12394965 01209021_DHBD, Cc1ccc(S(=O)(=O)[C@H](NC(=O)N[C@@H]2C(=O)N(C[C@]34C[C@H]5C[C@H](C[C@H](C5)C3)C4)c3ccccc3N(c3ccccc3)C2=O)c2ccccc2)cc1,0,21.00417594,-0.30826,0.01683,-8.388186164,0.457967862,14.53825626 01209058_DHBD, Cc1ccc(S(=O)(=O)[C@H](NC(=O)N[C@H](C)c2cccc3ccccc23)c2ccccc2)cc1,0,13.67871011,-0.30313,0.00037,-8.248591682,0.010068218,12.37962623 01210362_DHBD, Cc1ccc(S(=O)(=O)[C@H](Nc2c(NC(=O)CC(C)C)c(=O)c2=O)c2ccccc2)cc1,2,32.90405687,-0.31162,-0.00512,-8.479616468,-0.139322368,11.65964574 01210628_DHBD, Cc1ccc(S(=O)(=O)[C@H](Nc2c(NC(=O)c3cccs3)c2=O)c2ccccc2)cc1,4,6.463857746,-0.2973,-0.00721,-8.08994922,-0.196194194,11.38555481 01211094_DHBD, Cc1ccc(S(=O)(=O)[C@H](Nc2c(NCc3nccn3C)c(=O)c2=O)c2ccccc2)cc1,2,5.428757088,-0.27781,0.01303,-7.559599034,0.354564542,14.03990911 01211486_DHBD, Cc1ccc(S(=O)(=O)[C@H](Nc2c(N[C@]34CC[C@H](CC3=O)C4(C)C)c(=O)c2=O)c2ccccc2)cc1,2,14.57419,-0.27889,0.01137,-7.588987346,0.309393618,13.82221009 01212101_DHBD, Cc1ccc(S(=O)(=O)[C@H](Nc2c(Nc3ccccc3B3OC(C)(C)C(C)(C)O3)c(=O)c(=O)c2=O)c2ccccc2)cc1,5,58.3929997,-0.2819,-0.03664,-7.67089366,-0.997025696,7.525987265 01212105_DHBD, Cc1ccc(S(=O)(=O)[C@H](Nc2c(Nc3ccccc3C#CC#C[Si](C)(C)C)c(=O)c(=O)c2=O)c2ccccc2)cc1,5,46.4481827,-0.28541,-0.0351,-7.766405674,-0.95512014,7.727949005 01212180_DHBD, Cc1ccc(S(=O)(=O)[C@H](Nc2c(Nc3nc(-c4ccc(Cl)c(Cl)c4Cl)c(-n4cncn4)s3)c2=O)c2ccccc2)cc1,4,39.03085936,-0.30013,-0.01049,-8.166957482,-0.285447586,10.95540253 01212291_DHBD, Cc1ccc(S(=O)(=O)[C@H](Nc2c(Nc3nnc(-c4ccc(Cl)cc4Cl)s3)c(=S)c2=S)c2ccccc2)cc1,3,9.819097585,-0.28192,-0.04303,-7.671437888,-1.170906542,6.687977186 01213163_DHBD, Cc1ccc([C@@H](C)NC(=S)Nc2c(F)cc(O)cc2F)cc1,1,37.64921458,-0.28594,0.03817,-7.780827716,1.038659138,17.33686895 01213264_DHBD, Cc1ccc([C@@H](C)NC(=S)Nc2ccc3oc(=O)ccc3c2)cc1,1,28.01009257,-0.29284,-0.01378,-7.968586376,-0.374973092,10.52393881 01213511_DHBD, Cc1ccc([C@@H](C)NS(=O)(=O)NCCc2c[nH]c3ccccc23)cc1,6,33.80152802,-0.27657,0.0458,-7.525856898,1.24628212,18.33749757 01213546_DHBD, Cc1ccc([C@@H](C)NS(=O)(=O)NCc2ccc(F)cc2)cc1,6,68.5911944,-0.31967,0.03323,-8.698668238,0.904234822,16.68901765 01213548_DHBD, Cc1ccc([C@@H](C)NS(=O)(=O)NCc2ccc3ccc4cccc5ccc2c3c45)cc1,6,84.55251536,-0.27159,-0.01495,-7.390344126,-0.40681043,10.37050035 01214100_DHBD, Cc1ccc([C@@H](C)Nc2c(NC(=O)c3ccc(C(F)(F)F)cc3)c2=O)cc1,4,37.99048815,-0.29787,-0.01806,-8.105459718,-0.491437884,9.962642548 01214113_DHBD, Cc1ccc([C@@H](C)Nc2c(NC(=O)c3ccc(Cl)nc3)c(=O)c(=O)c2=O)cc1,5,55.8041394,-0.31003,-0.05434,-8.436350342,-1.478667476,5.20473869 01214476_DHBD, Cc1ccc([C@@H](C)Nc2c(NCCSCc3c[nH]cn3)c2=O)cc1,4,32.10381469,-0.27427,0.04922,-7.463270678,1.339345108,18.78601001 01214725_DHBD, Cc1ccc([C@@H](C)Nc2c(N[C@@H](C)C3CCCCC3)c(=O)c(=O)c2=O)cc1,5,40.88813606,-0.28223,-0.02246,-7.679873422,-0.611168044,9.385609004 01214880_DHBD, Cc1ccc([C@@H](C)Nc2c(N[C@@H]3N(C)C(c4ccc(F)cc4)=NC3(C(F)(F)F)C(F)(F)F)c2=O)cc1,4,0.765858444,-0.29743,0.00597,-8.093486702,0.162452058,13.11403256 01215425_DHBD, Cc1ccc([C@@H](C)Nc2c(Nc3ccc(F)c(F)c3F)c(=O)c(=O)c2=O)cc1,5,49.76244216,-0.29221,-0.04245,-7.951443194,-1.15512393,6.764040699 01215591_DHBD, Cc1ccc([C@@H](C)Nc2c(Nc3cccc(F)c3F)c(=S)c2=S)cc1,3,23.03249006,-0.2726,-0.01534,-7.41782764,-0.417422876,10.31935419 01215727_DHBD, Cc1ccc([C@@H](C)Nc2c(Nc3ccccc3NC(=O)c3ccccc3)c(=S)c2=S)cc1,3,12.66088351,-0.26844,-0.00892,-7.304628216,-0.242725688,11.16129859 01215728_DHBD, Cc1ccc([C@@H](C)Nc2c(Nc3ccccc3NC(=O)c3ccccc3)c2=O)cc1,4,8.103865275,-0.27689,0.00245,-7.534564546,0.06666793,12.65240573 01216399_DHBD, Cc1ccc([C@H]2CC(c3ccc(C)cc3C)=NN2c2ccc(S(=O)(=O)NC(=O)Nc3nc(C)cs3)cc2)cc1,0,26.59928831,-0.27542,-0.00419,-7.494563788,-0.114015766,11.78160965 01217141_DHBD, Cc1ccc([C@H]2CC(c3ccc(C)cc3C)=NN2c2ccc(S(=O)(=O)NS(=O)(=O)NS(=O)(=O)c3ccc(C)cc3)cc2)cc1,6,4.212152965,-0.27056,-0.00411,-7.362316384,-0.111838854,11.79210117 01217337_DHBD, Cc1ccc([C@H]2CC(c3ccc(C)cc3C)=NN2c2ccc(S(=O)(=O)NS(=O)(=O)Nc3ccc(OC(F)(F)F)cc3)cc2)cc1,6,9.649849729,-0.27091,-0.00399,-7.371840374,-0.108573486,11.80783845 01217425_DHBD, Cc1ccc([C@H]2CC(c3ccc(C)cc3C)=NN2c2ccc(S(=O)(=O)NS(=O)(=O)Nc3nc4c(Cl)cccc4s3)cc2)cc1,6,9.531263324,-0.27208,-0.00572,-7.403677712,-0.155649208,11.58095935 01217429_DHBD, Cc1ccc([C@H]2CC(c3ccc(C)cc3C)=NN2c2ccc(S(=O)(=O)NS(=O)(=O)Nc3nc[nH]n3)cc2)cc1,6,29.70122966,-0.26568,0.00103,-7.229524752,0.028027742,12.46618126 01218032_DHBD, Cc1ccc([C@H]2CC(c3ccc(C)cc3C)=NN2c2ccc(S(=O)(=O)Nc3c(NCCN4CCOCC4)c(=S)c3=S)cc2)cc1,3,36.89146009,-0.26973,-0.0266,-7.339730922,-0.72382324,8.842672897 01218128_DHBD, Cc1ccc([C@H]2CC(c3ccc(C)cc3C)=NN2c2ccc(S(=O)(=O)Nc3c(NC[C@@H](O)c4ccccc4)c(=S)c3=S)cc2)cc1,3,0.707710785,-0.27944,-0.01919,-7.603953616,-0.522186766,9.814449842 01218188_DHBD, Cc1ccc([C@H]2CC(c3ccc(C)cc3C)=NN2c2ccc(S(=O)(=O)Nc3c(NCc4cc(C(F)(F)F)cc(C(F)(F)F)c4)c(=S)c3=S)cc2)cc1,3,8.321806597,-0.27935,-0.02438,-7.60150459,-0.663413932,9.133812549 01218225_DHBD, Cc1ccc([C@H]2CC(c3ccc(C)cc3C)=NN2c2ccc(S(=O)(=O)Nc3c(NCc4ccccc4)c3=O)cc2)cc1,4,29.8606535,-0.27733,-0.0023,-7.546537562,-0.06258622,12.02947179 01218382_DHBD, Cc1ccc([C@H]2CC(c3ccc(C)cc3C)=NN2c2ccc(S(=O)(=O)Nc3c(N[C@@H]4C(=O)N(C[C@]56C[C@H]7C[C@H](C[C@H](C7)C5)C6)c5ccccc5N(c5ccccc5)C4=O)c(=O)c(=O)c3=O)cc2)cc1,5,33.42405707,-0.26786,-0.04131,-7.288845604,-1.124102934,6.913544844 01218575_DHBD, Cc1ccc([C@H]2CC(c3ccc(C)cc3C)=NN2c2ccc(S(=O)(=O)Nc3c(N[C@H](Cc4c[nH]c5ccccc45)C(=O)O)c(=O)c3=O)cc2)cc1,2,10.13486443,-0.27543,-0.01006,-7.494835902,-0.273746684,11.01179445 01218800_DHBD, Cc1ccc([C@H]2CC(c3ccc(C)cc3C)=NN2c2ccc(S(=O)(=O)Nc3c(Nc4cc(C)cc(C)n4)c(=S)c3=S)cc2)cc1,3,20.20922824,-0.27296,-0.02704,-7.427623744,-0.735796256,8.784969542 01218817_DHBD, Cc1ccc([C@H]2CC(c3ccc(C)cc3C)=NN2c2ccc(S(=O)(=O)Nc3c(Nc4cc(CN5CCCC5)c(O)c(CN5CCCC5)c4)c3=O)cc2)cc1,4,2.129002018,-0.26727,-0.00133,-7.272790878,-0.036191162,12.15668145 01218825_DHBD, Cc1ccc([C@H]2CC(c3ccc(C)cc3C)=NN2c2ccc(S(=O)(=O)Nc3c(Nc4cc(Cl)c(OC(F)(F)C(F)F)c(Cl)c4)c3=O)cc2)cc1,4,17.43230518,-0.26995,-0.00403,-7.34571743,-0.109661942,11.80259269 01219149_DHBD, Cc1ccc([C@H]2CC(c3ccc(C)cc3C)=NN2c2ccc(S(=O)(=O)Nc3c(Nc4cccc(C)c4C)c3=O)cc2)cc1,4,24.61834401,-0.27397,-0.00418,-7.455107258,-0.113743652,11.78292109 01219159_DHBD, Cc1ccc([C@H]2CC(c3ccc(C)cc3C)=NN2c2ccc(S(=O)(=O)Nc3c(Nc4cccc(CO)c4)c(=O)c3=O)cc2)cc1,2,39.61094212,-0.28077,-0.01258,-7.640144778,-0.342319412,10.6813116 01219197_DHBD, Cc1ccc([C@H]2CC(c3ccc(C)cc3C)=NN2c2ccc(S(=O)(=O)Nc3c(Nc4cccc5c4ncn5C)c3=O)cc2)cc1,4,13.87098316,-0.26723,0.00577,-7.271702422,0.157009778,13.08780376 01219572_DHBD, Cc1ccc2c(C(=O)N3CCC(N4CCC[C@]5(CCN(C(C)C)C5=O)C4)CC3)c(NC(=O)NC(=O)c3ccoc3)sc2n1,0,19.13056061,-0.28997,-0.00189,-7.890489658,-0.051429546,12.08324082 01220031_DHBD, Cc1ccc2c(C(=O)N3CCC(N4CCC[C@]5(CCN(C(C)C)C5=O)C4)CC3)c(NC(=S)NC(=O)c3ccc(-c4ccccc4)cc3)sc2n1,1,66.06309716,-0.27554,-0.02502,-7.497829156,-0.680829228,9.049880397 01220455_DHBD, Cc1ccc2c(C(=O)N3CCC(N4CCC[C@]5(CCN(C(C)C)C5=O)C4)CC3)c(NC(=S)Nc3nnc(-c4ccncc4)s3)sc2n1,1,43.91687915,-0.28196,-0.03442,-7.672526344,-0.936616388,7.817126916 01220601_DHBD, Cc1ccc2c(C(=O)N3CCC(N4CCC[C@]5(CCN(C(C)C)C5=O)C4)CC3)c(NS(=O)(=O)NCCN(Cc3ccccn3)Cc3ccccn3)sc2n1,6,22.15668297,-0.28332,0.00954,-7.709533848,0.259596756,13.5822166 01220605_DHBD, Cc1ccc2c(C(=O)N3CCC(N4CCC[C@]5(CCN(C(C)C)C5=O)C4)CC3)c(NS(=O)(=O)NCCN3CCOCC3)sc2n1,6,17.95209817,-0.29773,-0.0032,-8.101650122,-0.08707648,11.9114422 01221020_DHBD, Cc1ccc2c(C(=O)N3CCC(N4CCC[C@]5(CCN(C(C)C)C5=O)C4)CC3)c(Nc3c(NC(=O)CCCl)c3=O)sc2n1,4,92.64999074,-0.28866,0.00448,-7.854842724,0.121907072,12.91862802 01221080_DHBD, Cc1ccc2c(C(=O)N3CCC(N4CCC[C@]5(CCN(C(C)C)C5=O)C4)CC3)c(Nc3c(NC(=O)Oc4ccccc4)c3=O)sc2n1,4,90.29656923,-0.28547,0.00837,-7.768038358,0.227759418,13.42877813 01221367_DHBD, Cc1ccc2c(C(=O)N3CCC(N4CCC[C@]5(CCN(C(C)C)C5=O)C4)CC3)c(Nc3c(NC4CCCCC4)c(=S)c3=S)sc2n1,3,9.033084494,-0.25953,-0.02599,-7.062174642,-0.707224286,8.922670729 01221994_DHBD, Cc1ccc2c(C(=O)N3CCC(N4CCC[C@]5(CCN(C(C)C)C5=O)C4)CC3)c(Nc3c(N[C@H](C)c4cccc5ccccc45)c(=O)c3=O)sc2n1,2,26.91205028,-0.28104,-0.00317,-7.647491856,-0.086260138,11.91537652 01222280_DHBD, Cc1ccc2c(C(=O)N3CCC(N4CCC[C@]5(CCN(C(C)C)C5=O)C4)CC3)c(Nc3c(Nc4cc(Cl)ccc4O)c3=O)sc2n1,4,4.477931801,-0.28342,-0.00459,-7.712254988,-0.124900326,11.72915206 01222359_DHBD, Cc1ccc2c(C(=O)N3CCC(N4CCC[C@]5(CCN(C(C)C)C5=O)C4)CC3)c(Nc3c(Nc4ccc(C#N)cc4)c(=S)c3=S)sc2n1,3,38.19249084,-0.2842,-0.03416,-7.73347988,-0.929541424,7.851224353 01222513_DHBD, Cc1ccc2c(C(=O)N3CCC(N4CCC[C@]5(CCN(C(C)C)C5=O)C4)CC3)c(Nc3c(Nc4ccc5cc6ccccc6cc5c4)c(=O)c(=O)c3=O)sc2n1,5,62.80737784,-0.25438,-0.03612,-6.922035932,-0.982875768,7.594182138 01222839_DHBD, Cc1ccc2c(C(=O)N3CCC(N4CCC[C@]5(CCN(C(C)C)C5=O)C4)CC3)c(Nc3c(Nc4nccs4)c(=S)c3=S)sc2n1,3,12.40154528,-0.2584,-0.01805,-7.03142576,-0.49116577,9.963953988 01222977_DHBD, Cc1ccc2c(c1)N(CC(=O)OC(C)(C)C)C(=O)[C@H](NC(=O)NC(C)(C)CC(C)(C)C)C[C@@H]2c1ccccc1,0,29.56905341,-0.30753,0.03958,-8.368321842,1.077027212,17.52178197 01223462_DHBD, Cc1ccc2c(c1)N(CC(=O)OC(C)(C)C)C(=O)[C@H](NC(=S)NC(=O)c1cn(C)nc1C(F)F)C[C@@H]2c1ccccc1,1,32.85905201,-0.29594,0.00826,-8.052941716,0.224766164,13.41435229 01223887_DHBD, Cc1ccc2c(c1)N(CC(=O)OC(C)(C)C)C(=O)[C@H](NS(=O)(=O)NC(=O)C1CCCCC1)C[C@@H]2c1ccccc1,6,33.9017569,-0.31267,0.03782,-8.508188438,1.029135148,17.29096856 01224434_DHBD, Cc1ccc2c(c1)N(CC(=O)OC(C)(C)C)C(=O)[C@H](Nc1c(NC(=O)CCCCl)c(=S)c1=S)C[C@@H]2c1ccccc1,3,26.65487068,-0.27753,-0.0259,-7.551979842,-0.70477526,8.934473688 01224787_DHBD, Cc1ccc2c(c1)N(CC(=O)OC(C)(C)C)C(=O)[C@H](Nc1c(NC3CCCCC3)c1=O)C[C@@H]2c1ccccc1,4,32.33307023,-0.27004,0.03709,-7.348166456,1.009270826,17.19523345 01224795_DHBD, Cc1ccc2c(c1)N(CC(=O)OC(C)(C)C)C(=O)[C@H](Nc1c(NC3CCN(c4ncc(C(F)(F)F)cc4Cl)CC3)c1=O)C[C@@H]2c1ccccc1,4,46.08799649,-0.27682,0.01128,-7.532659748,0.306944592,13.81040713 01224829_DHBD, Cc1ccc2c(c1)N(CC(=O)OC(C)(C)C)C(=O)[C@H](Nc1c(NCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(=O)c1=O)C[C@@H]2c1ccccc1,2,15.40993636,-0.29368,0.02534,-7.991443952,0.689536876,15.6542916 01225340_DHBD, Cc1ccc2c(c1)N(CC(=O)OC(C)(C)C)C(=O)[C@H](Nc1c(N[C@@H]3C[C@H](c4ccccc4)c4ccc(C)cc4N(CC(=O)OC(C)(C)C)C3=O)c(=O)c(=O)c1=O)C[C@@H]2c1ccccc1,5,8.833974811,-0.28284,-0.02225,-7.696472376,-0.60545365,9.413149241 01225484_DHBD, Cc1ccc2c(c1)N(CC(=O)OC(C)(C)C)C(=O)[C@H](Nc1c(N[C@H]3CC[C@@H](Oc4ccc(C(=O)O)cc4)CC3)c(=O)c(=O)c1=O)C[C@@H]2c1ccccc1,5,27.08969786,-0.28008,-0.02023,-7.621368912,-0.550486622,9.678060096 01225740_DHBD, Cc1ccc2c(c1)N(CC(=O)OC(C)(C)C)C(=O)[C@H](Nc1c(Nc3ccc(-c4cc(C)c5c(c4C)/C(=C4/c6c(C)c(-c7ccc(Nc8cc(N(C)C)ccn8)cc7)cc(C)c6C[C@H]4C)[C@H](C)C5)cc3)c(=O)c(=O)c1=O)C[C@@H]2c1ccccc1,5,59.2822066,-0.2571,-0.03782,-6.99605094,-1.029135148,7.37123736 01225870_DHBD, Cc1ccc2c(c1)N(CC(=O)OC(C)(C)C)C(=O)[C@H](Nc1c(Nc3ccc(N4CCOCC4)cc3)c(=S)c1=S)C[C@@H]2c1ccccc1,3,14.66455534,-0.2484,-0.00653,-6.75931176,-0.177690442,11.47473272 01226256_DHBD, Cc1ccc2c(c1)N(CC(=O)OC(C)(C)C)C(=O)[C@H](Nc1c(Nc3nc[nH]n3)c(=O)c(=O)c1=O)C[C@@H]2c1ccccc1,5,46.47433957,-0.2816,-0.02147,-7.66273024,-0.584228758,9.515441551 01226428_DHBD, Cc1cccc(C(=O)CCCNC(=O)NC(C)(C)C(=O)O)c1,0,31.79285331,-0.32584,-0.01813,-8.866562576,-0.493342682,9.953462469 01226808_DHBD, Cc1cccc(C(=O)CCCNC(=O)Nc2nc(-c3ccccc3)nc3ccccc23)c1,0,40.57517815,-0.28875,-0.00158,-7.85729175,-0.042994012,12.12389546 01227309_DHBD, Cc1cccc(C(=O)CCCNC(=S)Nc2nc(-c3ccc(Cl)c(Cl)c3Cl)c(-n3cncn3)s2)c1,1,30.4420601,-0.30048,-0.01707,-8.176481472,-0.464498598,10.0924751 01227458_DHBD, Cc1cccc(C(=O)CCCNS(=O)(=O)NC=C(C=O)c2ccccc2)c1,6,13.5082671,-0.31304,0.00476,-8.518256656,0.129526264,12.95534834 01227748_DHBD, Cc1cccc(C(=O)CCCNS(=O)(=O)Nc2ccc3c(C)cc(C)nc3n2)c1,6,1.436252942,-0.31197,-0.00726,-8.489140458,-0.197554764,11.37899761 01227762_DHBD, Cc1cccc(C(=O)CCCNS(=O)(=O)Nc2cccc(/N=N/c3cccc([N+](=O)[O-])c3)c2)c1,6,20.75036845,-0.31443,-0.0511,-8.556080502,-1.39050254,5.629645209 01228016_DHBD, Cc1cccc(C(=O)CCCNc2c(NC(=O)[C@H]3CC3(C)C)c(=O)c(=O)c2=O)c1,5,62.29107195,-0.30942,-0.04708,-8.419751388,-1.281112712,6.156844038 01228091_DHBD, Cc1cccc(C(=O)CCCNc2c(NC(=O)c3ccc(Cl)cc3Cl)c2=O)c1,4,1.548478073,-0.28783,-0.01087,-7.832257262,-0.295787918,10.90556782 01228149_DHBD, Cc1cccc(C(=O)CCCNc2c(NC(=O)c3ccccc3Cl)c(=O)c2=O)c1,2,38.74072805,-0.30452,-0.00748,-8.286415528,-0.203541272,11.35014593 01228229_DHBD, Cc1cccc(C(=O)CCCNc2c(NC(N)=NC(=O)OC(C)(C)C)c(=O)c2=O)c1,2,1.15822678,-0.29566,-0.00204,-8.045322524,-0.055511256,12.06356922 01228483_DHBD, Cc1cccc(C(=O)CCCNc2c(NCCc3ccc(O)cc3)c2=O)c1,4,49.12096174,-0.2761,-0.00376,-7.51306754,-0.102314864,11.83800157 01228664_DHBD, Cc1cccc(C(=O)CCCNc2c(NS(=O)(=O)c3ncccc3OCC(F)(F)F)c(=O)c(=O)c2=O)c1,5,55.89342864,-0.31565,-0.05834,-8.58927841,-1.587513076,4.680162741 01228745_DHBD, Cc1cccc(C(=O)CCCNc2c(N[C@@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C(C)(C)C)c(=O)c2=O)c1,2,5.227799947,-0.2824,0.00089,-7.68449936,0.024218146,12.44782111 01228772_DHBD, Cc1cccc(C(=O)CCCNc2c(N[C@@H]3CCCC[C@@H]3N)c(=O)c(=O)c2=O)c1,5,47.125127,-0.28279,-0.02836,-7.695111806,-0.771715304,8.611859479 01228942_DHBD, Cc1cccc(C(=O)CCCNc2c(N[C@H](CN(C)C)C(C)C)c(=S)c2=S)c1,3,8.102844198,-0.26484,-0.00902,-7.206667176,-0.245446828,11.14818419 01229234_DHBD, Cc1cccc(C(=O)CCCNc2c(Nc3cc(Nc4ccc5ncn(C)c(=O)c5c4)c(C)cc3F)c(=S)c2=S)c1,3,14.67588866,-0.2653,-0.00977,-7.21918442,-0.265855378,11.0498262 01229357_DHBD, Cc1cccc(C(=O)CCCNc2c(Nc3ccc(Cl)c(S(N)(=O)=O)c3O)c(=O)c2=O)c1,2,20.3592004,-0.30262,-0.0105,-8.234713868,-0.2857197,10.95409109 01229449_DHBD, Cc1cccc(C(=O)CCCNc2c(Nc3ccc([N+](=O)[O-])cn3)c(=O)c2=O)c1,2,8.522994033,-0.2955,-0.03688,-8.0409687,-1.003556432,7.494512708 01229711_DHBD, Cc1cccc(C(=O)CCCNc2c(Nc3nc(-c4ccc(Br)cc4)cs3)c2=O)c1,4,23.90146803,-0.27889,-0.01719,-7.588987346,-0.467763966,10.07673782 01229738_DHBD, Cc1cccc(C(=O)CCCNc2c(Nc3nc(C(C)(C)C)c[nH]3)c(=S)c2=S)c1,3,0.500466966,-0.2743,-0.02864,-7.46408702,-0.779334496,8.575139163 01229792_DHBD, Cc1cccc(C(=O)CCCNc2c(Nc3ncc([N+](=O)[O-])s3)c(=O)c(=O)c2=O)c1,5,42.57807269,-0.31058,-0.06906,-8.451316612,-1.879219284,3.274299198 01229794_DHBD, Cc1cccc(C(=O)CCCNc2c(Nc3ncc([N+](=O)[O-])s3)c(=S)c2=S)c1,3,14.87601262,-0.29498,-0.062,-8.026818772,-1.6871068,4.200175748 01230414_DHBD, Cc1cccc(C(=O)NC(=S)NC(=O)[C@H]2SC(N)=C(C#N)[C@@H]2c2ccc(Cl)cc2)c1,1,56.29658631,-0.30808,-0.03049,-8.383288112,-0.829675586,8.332522786 01230544_DHBD, Cc1cccc(C(=O)NC(=S)NC[C@@H]2C[C@@H]3C[C@H]2[C@H]2[C@H]4C=C[C@H](C4)[C@@H]32)c1,1,29.55012957,-0.29307,-0.00337,-7.974844998,-0.091702418,11.88914772 01230561_DHBD, Cc1cccc(C(=O)NC(=S)NCc2ccc3oc(=O)ccc3c2)c1,1,45.38901473,-0.3058,-0.02575,-8.32124612,-0.70069355,8.954145286 01230585_DHBD, Cc1cccc(C(=O)NC(=S)N[C@@H](CO)C(=O)O)c1,1,53.63424113,-0.31229,-0.01502,-8.497848106,-0.408715228,10.36132027 01230642_DHBD, Cc1cccc(C(=O)NC(=S)N[C@H](CN(C)C)C(C)C)c1,1,39.25540544,-0.29207,0.00036,-7.947633598,0.009796104,12.37831479 01230643_DHBD, Cc1cccc(C(=O)NC(=S)N[C@H](CN2CCCCC2)C(C)(C)C)c1,1,35.01152269,-0.28773,-0.00172,-7.829536122,-0.046803608,12.1055353 01230669_DHBD, Cc1cccc(C(=O)NC(=S)Nc2c(C(C)C)cccc2C(C)C)c1,1,49.52975153,-0.29055,-0.00062,-7.90627227,-0.016871068,12.24979369 01230699_DHBD, Cc1cccc(C(=O)NC(=S)Nc2cc(C)c3c(c2C)/C(=C2\c4ccccc4-c4ccc(N(C)C)cc42)[C@H](C)CS3)c1,1,46.15146873,-0.25294,-0.01236,-6.882851516,-0.336332904,10.71016328 01230809_DHBD, Cc1cccc(C(=O)NC(=S)Nc2ccccc2/N=C/C=C/c2ccc(N(C)C)cc2)c1,1,41.45172606,-0.26104,-0.01759,-7.103263856,-0.478648526,10.02428022 01231303_DHBD, Cc1cccc(C(=O)NS(=O)(=O)Nc2cccc3cc(C(=O)Nc4ccccc4)[nH]c23)c1,6,32.62562664,-0.29272,-0.00503,-7.965321008,-0.136873342,11.6714487 01231603_DHBD, Cc1cccc(C(=O)Nc2c(NC(=O)c3ccc(C(F)(F)F)cc3)c(=S)c2=S)c1,3,47.6811219,-0.2905,-0.04225,-7.9049117,-1.14968165,6.790269496 01232033_DHBD, Cc1cccc(C(=O)Nc2c(NCS(=O)(=O)O)c(=O)c(=O)c2=O)c1,5,47.13281071,-0.32496,-0.05783,-8.842616544,-1.573635262,4.747046175 01232615_DHBD, Cc1cccc(C(=O)Nc2c(Nc3c(F)cc(F)cc3Br)c(=S)c2=S)c1,3,33.38644699,-0.2888,-0.03791,-7.85865232,-1.031584174,7.359434401 01232899_DHBD, Cc1cccc(C(=O)Nc2c(Nc3ccc(F)c(F)c3F)c(=S)c2=S)c1,3,48.63988998,-0.28588,-0.03258,-7.779195032,-0.886547412,8.058431853 01233533_DHBD, Cc1cccc(C(C)C)c1NC(=O)NCCSCc1[nH]cnc1Br,0,37.13719698,-0.29648,0.04084,-8.067635872,1.111313576,17.6870234 01233672_DHBD, Cc1cccc(C(C)C)c1NC(=O)N[C@H]1c2ccccc2C[C@H]1O,0,35.10842389,-0.30078,0.04533,-8.184644892,1.233492762,18.2758599 01233756_DHBD, Cc1cccc(C(C)C)c1NC(=O)Nc1ccc(OC(F)(F)F)cc1,0,35.92738562,-0.30298,0.03739,-8.244509972,1.017434246,17.23457664 01233852_DHBD, Cc1cccc(C(C)C)c1NC(=O)Nc1nonc1-c1ccc(Cl)cc1,0,1.910423448,-0.31759,-0.00775,-8.642068526,-0.21088835,11.31473706 01233870_DHBD, Cc1cccc(C(C)C)c1NC(=S)NC(=O)CCC(C)C,1,53.83077842,-0.29216,0.01481,-7.950082624,0.403000834,14.27334541 01234267_DHBD, Cc1cccc(C(C)C)c1NC(=S)Nc1ccccc1-n1c(C)csc1=S,1,31.38988875,-0.28525,0.0112,-7.76205185,0.30476768,13.79991562 01234301_DHBD, Cc1cccc(C(C)C)c1NC(=S)Nc1nc2c(C)cccc2s1,1,24.24585399,-0.28941,0.01007,-7.875251274,0.274018798,13.65172291 01235027_DHBD, Cc1cccc(C(C)C)c1Nc1c(NC(=O)c2ccc(Cl)nc2)c(=O)c1=O,2,41.68526767,-0.30381,-0.02706,-8.267095434,-0.736340484,8.782346663 01235375_DHBD, Cc1cccc(C(C)C)c1Nc1c(NCCSCc2ccc(CN(C)C)o2)c(=O)c1=O,2,1.384163964,-0.28612,0.02174,-7.785725768,0.591575836,15.18217324 01235700_DHBD, Cc1cccc(C(C)C)c1Nc1c(N[C@@H]2CCCC[C@H]2N(C)C)c(=S)c1=S,3,33.85322948,-0.26459,-0.00521,-7.199864326,-0.141771394,11.64784278 01235874_DHBD, Cc1cccc(C(C)C)c1Nc1c(N[C@H](Cc2ccccc2)C(=O)O)c(=O)c(=O)c1=O,5,32.66477827,-0.28657,-0.03347,-7.797970898,-0.910765558,7.941713704 01236265_DHBD, Cc1cccc(C(C)C)c1Nc1c(Nc2ccc(OCCC(C)C)cc2)c1=O,4,48.91084672,-0.26391,0.03876,-7.181360574,1.054713864,17.4142439 01236579_DHBD, Cc1cccc(C(C)C)c1Nc1c(Nc2nc3ccccc3[nH]2)c(=O)c1=O,2,37.01239338,-0.28321,0.01151,-7.706540594,0.313203214,13.84057025 01237160_DHBD, Cc1cccc(C)c1NC(=S)NC(=O)[C@@H](C)Oc1ccc(Cl)cc1Cl,1,47.05837688,-0.2913,0.0122,-7.92668082,0.33197908,13.9310596 01237453_DHBD, Cc1cccc(C)c1NC(=S)Nc1cc(F)c(F)c(F)c1F,1,52.36376465,-0.29987,0.01495,-8.159882518,0.40681043,14.29170557 01237928_DHBD, Cc1cccc(C)c1NS(=O)(=O)Nc1ccc(-c2ccc(I)cc2)cc1,6,5.868108122,-0.28788,0.00865,-7.833617832,0.23537861,13.46549845 01238621_DHBD, Cc1cccc(C)c1Nc1c(NCCN2CCOCC2)c1=O,4,32.25888544,-0.27583,0.05147,-7.505720462,1.400570758,19.08108398 01239012_DHBD, Cc1cccc(C)c1Nc1c(N[C@@H]2CCCC[C@H]2n2cncc2-c2ccccc2)c(=S)c1=S,3,11.84907875,-0.27579,-0.01533,-7.504632006,-0.417150762,10.32066563 01239301_DHBD, Cc1cccc(C)c1Nc1c(Nc2cc(-c3ccccn3)cc(-c3ccccn3)c2)c1=O,4,57.20182714,-0.26677,-0.00174,-7.259185178,-0.047347836,12.10291242 01239303_DHBD, Cc1cccc(C)c1Nc1c(Nc2cc(C#N)nn2-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(=O)c1=O,2,28.37314894,-0.29818,-0.02764,-8.113895252,-0.752123096,8.70628315 01240475_DHBD, Cc1cccc(NC(=O)NCc2cc3ccccc3c(-c3c(O)ccc4ccccc34)c2O)n1,0,20.96597931,-0.28001,0.00326,-7.619464114,0.088709164,12.75863236 01240479_DHBD, Cc1cccc(NC(=O)NCc2ccc(Cl)cc2)c1C,0,33.81923216,-0.2918,0.03574,-7.94028652,0.972535436,17.01818906 01240507_DHBD, Cc1cccc(NC(=O)NCc2nccn2C)c1N1C(=O)CC(c2ccccc2)(c2ccccc2)C1=O,0,2.298723057,-0.30044,0.02578,-8.175393016,0.701509892,15.71199495 01240784_DHBD, Cc1cccc(NC(=O)N[C@H]2[C@H]3C[C@@H]4C[C@H](C3)C[C@H]2C4)n1,0,52.88008491,-0.29972,0.04122,-8.155800808,1.121653908,17.73685811 01241122_DHBD, Cc1cccc(NC(=O)Nc2cccc(C#Cc3ccccc3)n2)c1N1C(=O)CC(c2ccccc2)(c2ccccc2)C1=O,0,47.90062867,-0.2934,-0.00893,-7.98382476,-0.242997802,11.15998715 01241589_DHBD, Cc1cccc(NC(=S)NC(=O)c2ccco2)c1N1C(=O)CC(c2ccccc2)(c2ccccc2)C1=O,1,39.10780603,-0.29842,-0.00507,-8.120425988,-0.137961798,11.66620294 01241684_DHBD, Cc1cccc(NC(=S)NC=C(C=O)c2ccccc2)n1,1,2.310056084,-0.29497,-0.02711,-8.026546658,-0.737701054,8.775789463 01242139_DHBD, Cc1cccc(NC(=S)N[C@H](C)P(=O)(Oc2ccccc2)Oc2ccccc2)c1N1C(=O)CC(c2ccccc2)(c2ccccc2)C1=O,1,21.06912822,-0.2829,0.02108,-7.69810506,0.573616312,15.09561821 01242884_DHBD, Cc1cccc(NS(=O)(=O)NC(=O)OCc2ccccc2)c1N1C(=O)CC(c2ccccc2)(c2ccccc2)C1=O,6,23.14615773,-0.32084,0.02067,-8.730505576,0.562459638,15.04184917 01242943_DHBD, Cc1cccc(NS(=O)(=O)NC(=O)c2ccc(-c3ccc(Cl)cc3C(F)(F)F)o2)c1C,6,21.55793633,-0.30796,-0.0274,-8.380022744,-0.74559236,8.737757707 01243131_DHBD, Cc1cccc(NS(=O)(=O)NCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1C,6,49.16910696,-0.32222,0.03848,-8.768057308,1.047094672,17.37752359 01243159_DHBD, Cc1cccc(NS(=O)(=O)NCCC2=CCCCC2)c1N1C(=O)CC(c2ccccc2)(c2ccccc2)C1=O,6,32.5452302,-0.30894,0.01254,-8.406689916,0.341230956,13.97564856 01243573_DHBD, Cc1cccc(NS(=O)(=O)N[C@H](C)c2nc3ccc(F)cc3s2)c1N1C(=O)CC(c2ccccc2)(c2ccccc2)C1=O,6,0.517633567,-0.30843,0.01105,-8.392812102,0.30068597,13.78024402 01243724_DHBD, Cc1cccc(NS(=O)(=O)Nc2cc(C(C)(C)C)cc3c2O[C@](C(=O)Nc2ccccn2)(c2ccccc2)CC3)c1N1C(=O)CC(c2ccccc2)(c2ccccc2)C1=O,6,5.426816305,-0.29209,0.01266,-7.948177826,0.344496324,13.99138584 01244037_DHBD, Cc1cccc(NS(=O)(=O)Nc2ccccc2-c2nc3ccccc3c3nc4ccccc4n23)c1C,6,18.60534894,-0.28007,-0.00305,-7.621096798,-0.08299477,11.9311138 01244081_DHBD, Cc1cccc(NS(=O)(=O)Nc2ccccc2C#Cc2ccccc2C(=O)CC(=O)c2ccccc2)n1,6,12.83482768,-0.28981,-0.02571,-7.886135834,-0.699605094,8.959391045 01244120_DHBD, Cc1cccc(NS(=O)(=O)Nc2nc(-c3ccc(Br)cc3)cs2)n1,6,58.22840958,-0.29168,0.00796,-7.937021152,0.216602744,13.3750091 01244192_DHBD, Cc1cccc(NS(=O)(=O)Nc2nnc(-c3ccccc3F)s2)n1,6,53.2125252,-0.31049,-0.01079,-8.448867586,-0.293611006,10.91605934 01244394_DHBD, Cc1cccc(Nc2c(NC(=O)CCC(C)C)c(=S)c2=S)n1,3,56.4366299,-0.29052,-0.03139,-7.905455928,-0.854165846,8.214493198 01244444_DHBD, Cc1cccc(Nc2c(NC(=O)CCc3ccccc3)c2=O)c1N1C(=O)CC(c2ccccc2)(c2ccccc2)C1=O,4,30.6554068,-0.30347,0.02237,-8.257843558,0.608719018,15.26479395 01244728_DHBD, Cc1cccc(Nc2c(NC(=O)[C@H]3CCC(=O)N3)c(=S)c2=S)c1C,3,18.18803082,-0.28074,-0.03106,-7.639328436,-0.845186084,8.257770714 01245281_DHBD, Cc1cccc(Nc2c(NC(C)C)c2=O)n1,4,15.8166816,-0.27549,0.03802,-7.496468586,1.034577428,17.31719735 01245428_DHBD, Cc1cccc(Nc2c(NC3([C@H]4CCCS4(=O)=O)CCCCC3)c(=O)c(=O)c2=O)n1,5,58.01253043,-0.29218,-0.04501,-7.950626852,-1.224785114,6.428312091 01245597_DHBD, Cc1cccc(Nc2c(NCC(F)(F)F)c(=O)c2=O)c1C,2,14.42235327,-0.29014,0.01923,-7.895115596,0.523275222,14.85300183 01245708_DHBD, Cc1cccc(Nc2c(NCCCC(=O)O)c(=S)c2=S)c1C,3,21.13120103,-0.27003,-0.00819,-7.347894342,-0.222861366,11.2570337 01245731_DHBD, Cc1cccc(Nc2c(NCCCCCc3cnc[nH]3)c(=O)c2=O)n1,2,13.05835341,-0.28349,0.00939,-7.714159786,0.255515046,13.562545 01245923_DHBD, Cc1cccc(Nc2c(NCCO)c(=O)c2=O)n1,2,13.21583916,-0.27984,0.01248,-7.614838176,0.339598272,13.96777992 01246088_DHBD, Cc1cccc(Nc2c(NCCc3ccccn3)c(=O)c(=O)c2=O)n1,5,51.19552394,-0.28843,-0.04213,-7.848584102,-1.146416282,6.806006775 01246097_DHBD, Cc1cccc(Nc2c(NCCc3ccccn3)c2=O)n1,4,13.36534047,-0.26974,0.03404,-7.340003036,0.926276056,16.79524428 01246195_DHBD, Cc1cccc(Nc2c(NC[C@@H]3CCC4=NN(c5ccccc5)[C]N43)c(=O)c(=O)c2=O)c1N1C(=O)CC(c2ccccc2)(c2ccccc2)C1=O,5,49.20771795,-0.23226,0.00254,-6.320119764,0.069116956,12.66420869 01246255_DHBD, Cc1cccc(Nc2c(NC[C@@H]3C[C@@H]4C[C@H]3[C@H]3[C@H]5C=C[C@H](C5)[C@@H]43)c(=O)c(=O)c2=O)c1N1C(=O)CC(c2ccccc2)(c2ccccc2)C1=O,5,48.91687598,-0.28209,-0.03193,-7.676063826,-0.868860002,8.143675445 01246432_DHBD, Cc1cccc(Nc2c(NCc3ccc4c(c3)OCO4)c2=O)c1N1C(=O)CC(c2ccccc2)(c2ccccc2)C1=O,4,13.22193174,-0.27222,0.00928,-7.407487308,0.252521792,13.54811916 01246599_DHBD, Cc1cccc(Nc2c(NS(=O)(=O)c3ncccc3OCC(F)(F)F)c2=O)c1C,4,26.1397955,-0.28289,-0.0019,-7.697832946,-0.05170166,12.08192938 01246725_DHBD, Cc1cccc(Nc2c(N[C@@H](CCc3ccccc3)P(=O)(Oc3ccccc3)Oc3ccccc3)c(=O)c2=O)c1C,2,23.40536136,-0.28107,0.02343,-7.648308198,0.637563102,15.40380658 01246904_DHBD, Cc1cccc(Nc2c(N[C@@H]3C(=O)N(C[C@]45C[C@H]6C[C@H](C[C@H](C6)C4)C5)c4ccccc4N(c4ccccc4)C3=O)c(=O)c(=O)c2=O)n1,5,31.66042499,-0.28119,-0.03619,-7.651573566,-0.984780566,7.585002059 01247512_DHBD, Cc1cccc(Nc2c(N[C@H]3CCCC[C@H]3NS(=O)C(C)(C)C)c2=O)c1N1C(=O)CC(c2ccccc2)(c2ccccc2)C1=O,4,17.73798957,-0.28403,0.01765,-7.728853942,0.48028121,14.64579433 01247772_DHBD, Cc1cccc(Nc2c(Nc3c(Cl)c(Cl)cc(Cl)c3Cl)c(=O)c(=O)c2=O)n1,5,61.74504223,-0.29742,-0.04751,-8.093214588,-1.292813614,6.100452123 01247826_DHBD, Cc1cccc(Nc2c(Nc3c(F)c(F)cc(F)c3F)c(=S)c2=S)n1,3,38.14092881,-0.28245,-0.02879,-7.68585993,-0.783416206,8.555467565 01248262_DHBD, Cc1cccc(Nc2c(Nc3ccc(-c4ccc(I)cc4)cc3)c(=O)c2=O)c1N1C(=O)CC(c2ccccc2)(c2ccccc2)C1=O,2,35.44077462,-0.27835,-0.0054,-7.57429319,-0.14694156,11.62292543 01248702_DHBD, Cc1cccc(Nc2c(Nc3ccc(Oc4ccc(C(F)(F)F)cc4Cl)cc3F)c(=O)c2=O)c1N1C(=O)CC(c2ccccc2)(c2ccccc2)C1=O,2,97.95461749,-0.27943,0.00986,-7.603681502,0.268304404,13.62418267 01248713_DHBD, Cc1cccc(Nc2c(Nc3ccc(S(N)(=O)=O)cc3)c(=O)c2=O)c1C,2,32.0530316,-0.28826,-0.01198,-7.843958164,-0.325992572,10.75999799 01248803_DHBD, Cc1cccc(Nc2c(Nc3ccc4c(c3)CC[C@@]43OC(=O)NC3=O)c(=O)c2=O)n1,2,12.69323334,-0.2858,-0.00603,-7.77701812,-0.164084742,11.54030471 01249562_DHBD, Cc1cccc(Nc2c(Nc3nc(-c4ccccc4)cs3)c(=S)c2=S)n1,3,38.78746141,-0.27302,-0.02423,-7.429256428,-0.659332222,9.153484147 01249630_DHBD, Cc1cccc(Nc2c(Nc3nc(C)cs3)c(=O)c(=O)c2=O)n1,5,51.36265536,-0.2874,-0.05052,-7.82055636,-1.374719928,5.705708722 01249833_DHBD, Cc1cccc(Nc2c(Nc3nnc(-c4ccncc4)s3)c(=O)c2=O)c1C,2,62.31877559,-0.29589,-0.03253,-8.051581146,-0.885186842,8.064989052 01249834_DHBD, Cc1cccc(Nc2c(Nc3nnc(-c4ccncc4)s3)c(=O)c2=O)c1N1C(=O)CC(c2ccccc2)(c2ccccc2)C1=O,2,30.39284131,-0.2886,-0.02776,-7.85321004,-0.755388464,8.690545872 01249877_DHBD, Cc1cccc(Nc2c(Nc3nncs3)c2=O)n1,4,0.004007456,-0.28893,0.01676,-7.862189802,0.456063064,14.52907618 01250016_DHBD, Cc1cccc(Nc2ccncc2S(=O)(=O)NC(=O)NC(=S)c2ccccc2)c1,0,26.67256048,-0.29421,-0.03026,-8.005865994,-0.823416964,8.362685903 01250309_DHBD, Cc1cccc(Nc2ccncc2S(=O)(=O)NC(=O)Nc2ccc(Cl)cc2)c1,0,28.86839191,-0.29093,0.00712,-7.916612602,0.193745168,13.26484815 01250568_DHBD, Cc1cccc(Nc2ccncc2S(=O)(=O)NC(=S)NCCCN2CCCC[C@H]2C)c1,1,20.81471333,-0.28934,0.01218,-7.873346476,0.331434852,13.92843672 01250571_DHBD, Cc1cccc(Nc2ccncc2S(=O)(=O)NC(=S)NCCCP(C)(C)=O)c1,1,9.985615976,-0.30236,-0.00155,-8.227638904,-0.04217767,12.12782978 01250663_DHBD, Cc1cccc(Nc2ccncc2S(=O)(=O)NC(=S)N[C@@H](c2ccccc2)[C@@H](NOS(C)(=O)=O)c2ccccc2)c1,1,42.43391908,-0.28855,0.02096,-7.85184947,0.570350944,15.07988093 01251110_DHBD, Cc1cccc(Nc2ccncc2S(=O)(=O)NS(=O)(=O)NC[C@@H]2CCCCC2=O)c1,6,53.52819642,-0.30007,0.00539,-8.165324798,0.146669446,13.03796905 01251713_DHBD, Cc1cccc(Nc2ccncc2S(=O)(=O)Nc2c(NC(=O)c3cccc(F)c3)c(=O)c(=O)c2=O)c1,5,41.92508611,-0.32098,-0.05824,-8.734315172,-1.584791936,4.69327714 01252050_DHBD, Cc1cccc(Nc2ccncc2S(=O)(=O)Nc2c(NCCSCc3ccc(CN(C)C)o3)c(=O)c2=O)c1,2,79.98604262,-0.2913,0.00197,-7.92668082,0.053606458,12.58945661 01252228_DHBD, Cc1cccc(Nc2ccncc2S(=O)(=O)Nc2c(NCc3cccs3)c2=O)c1,4,32.30358325,-0.29154,0.00378,-7.933211556,0.102859092,12.82682723 01252752_DHBD, Cc1cccc(Nc2ccncc2S(=O)(=O)Nc2c(Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2=O)c1,4,17.98322038,-0.30011,-0.00598,-8.166413254,-0.162724172,11.54686191 01253348_DHBD, Cc1cccc(Nc2ccncc2S(=O)(=O)Nc2c(Nc3nc(C)cc(C)n3)c2=O)c1,4,9.073295422,-0.29802,0.00318,-8.109541428,0.086532252,12.74814084 01253422_DHBD, Cc1cccc(Nc2ccncc2S(=O)(=O)Nc2c(Nc3nnc(-c4ccc(Cl)cc4Cl)s3)c(=O)c2=O)c1,2,13.50950448,-0.29529,-0.02507,-8.035254306,-0.682189798,9.043323197 01253675_DHBD, Cc1cccc2sc(NC(=O)N[C@@H](Cc3ccccc3)[C@H]3CC(=O)N(C)N3C)nc12,0,22.98200264,-0.2911,0.02988,-7.92123854,0.813076632,16.2496853 01254255_DHBD, Cc1cccc2sc(NC(=S)Nc3ccc(Br)c(C(F)(F)F)c3)nc12,1,28.36283409,-0.29824,-0.01374,-8.115527936,-0.373884636,10.52918457 01254574_DHBD, Cc1cccc2sc(NS(=O)(=O)NS(=O)(=O)c3ncccc3OCC(F)(F)F)nc12,6,47.28455269,-0.3046,-0.00566,-8.28859244,-0.154016524,11.58882799 01255536_DHBD, Cc1cccc2sc(Nc3c(NCc4cc(C(F)(F)F)cc(C(F)(F)F)c4)c(=O)c3=O)nc12,2,33.64536655,-0.29246,-0.01016,-7.958246044,-0.276467824,10.99868005 01255546_DHBD, Cc1cccc2sc(Nc3c(NCc4ccc(Br)cc4)c3=O)nc12,4,20.36662358,-0.28232,0.02392,-7.682322448,0.650896688,15.46806713 01255599_DHBD, Cc1cccc2sc(Nc3c(NS(=O)(=O)c4cc([N+](=O)[O-])ccc4NC4CCCCC4)c(=O)c(=O)c3=O)nc12,5,41.12311723,-0.30802,-0.05937,-8.381655428,-1.615540818,4.545084434 01255600_DHBD, Cc1cccc2sc(Nc3c(NS(=O)(=O)c4cc([N+](=O)[O-])ccc4NC4CCCCC4)c(=O)c3=O)nc12,2,8.031299503,-0.30546,-0.02885,-8.311994244,-0.78504889,8.547598925 01255738_DHBD, Cc1cccc2sc(Nc3c(N[C@@H]4CCCC[C@H]4N(C)CCO)c3=O)nc12,4,9.675187788,-0.2782,0.02874,-7.57021148,0.782055636,16.10018115 01255744_DHBD, Cc1cccc2sc(Nc3c(N[C@@H]4CCCC[C@H]4N(C)Cc4ccccc4B(O)O)c(=O)c3=O)nc12,2,61.64637881,-0.29581,-0.00732,-8.049404234,-0.199187448,11.37112897 01255909_DHBD, Cc1cccc2sc(Nc3c(N[C@H](Cc4ccccc4)C(=O)O)c(=S)c3=S)nc12,3,24.16962456,-0.28494,-0.02978,-7.753616316,-0.810355492,8.425635017 01256364_DHBD, Cc1cccc2sc(Nc3c(Nc4ccc5sc(N(C)C(=O)OC(C)(C)C)nc5c4I)c(=O)c3=O)nc12,2,43.23046277,-0.28199,0.00392,-7.673342686,0.106668688,12.84518739 01256507_DHBD, Cc1cccc2sc(Nc3c(Nc4ccccc4C(=O)Cc4cccc(Br)c4)c(=O)c(=O)c3=O)nc12,5,50.73997903,-0.28845,-0.04875,-7.84912833,-1.32655575,5.937833579 01257150_DHBD, Cc1ccccc1-n1nc(C(C)(C)C)cc1NC(=S)NC(=O)C(C)(C)C,1,43.20325239,-0.29216,0.01794,-7.950082624,0.488172516,14.68382609 01257707_DHBD, Cc1ccccc1-n1nc(C(C)(C)C)cc1NS(=O)(=O)NC(C)C,6,16.31804495,-0.31403,0.03357,-8.545195942,0.913486698,16.73360661 01258388_DHBD, Cc1ccccc1-n1nc(C(C)(C)C)cc1Nc1c(NC(=O)c2ccccn2)c1=O,4,19.87748538,-0.29369,0.00095,-7.991716066,0.02585083,12.45568975 01258451_DHBD, Cc1ccccc1-n1nc(C(C)(C)C)cc1Nc1c(NC(CO)(CO)CO)c(=S)c1=S,3,32.9410173,-0.28254,-0.02224,-7.688308956,-0.605181536,9.414460681 01258591_DHBD, Cc1ccccc1-n1nc(C(C)(C)C)cc1Nc1c(NCCCC(=O)O)c(=S)c1=S,3,14.63649027,-0.28093,-0.03385,-7.644498602,-0.92110589,7.891878989 01258830_DHBD, Cc1ccccc1-n1nc(C(C)(C)C)cc1Nc1c(NCc2ccc3c(c2)OCO3)c(=O)c1=O,2,3.060898314,-0.28202,0.01357,-7.674159028,0.369258698,14.11072687 01258899_DHBD, Cc1ccccc1-n1nc(C(C)(C)C)cc1Nc1c(N[C@@H](C(=O)N(C)Cc2ccccc2)C(C)(C)C)c(=S)c1=S,3,28.59241106,-0.26059,-0.00539,-7.091018726,-0.146669446,11.62423687 01258985_DHBD, Cc1ccccc1-n1nc(C(C)(C)C)cc1Nc1c(N[C@@H](c2ccccc2)[C@H](C)N(C)C)c(=O)c(=O)c1=O,5,55.27323742,-0.28525,-0.03893,-7.76205185,-1.059339802,7.225667534 01259148_DHBD, Cc1ccccc1-n1nc(C(C)(C)C)cc1Nc1c(N[C@H](CC(C)C)NC(=O)OC(C)(C)C)c1=O,4,18.83618084,-0.28821,0.03844,-7.842597594,1.046006216,17.37227783 01259556_DHBD, Cc1ccccc1-n1nc(C(C)(C)C)cc1Nc1c(Nc2ccc(N(C)C)cc2)c1=O,4,28.08762683,-0.25255,0.03126,-6.87223907,0.850628364,16.430664 01259607_DHBD, Cc1ccccc1-n1nc(C(C)(C)C)cc1Nc1c(Nc2ccc([N+](=O)[O-])cc2)c(=S)c1=S,3,33.64115895,-0.28337,-0.04735,-7.710894418,-1.28845979,6.121435161 01259610_DHBD, Cc1ccccc1-n1nc(C(C)(C)C)cc1Nc1c(Nc2ccc([N+](=O)[O-])cc2Cl)c(=O)c1=O,2,38.13500928,-0.29209,-0.04478,-7.948177826,-1.218526492,6.458475208 01259826_DHBD, Cc1ccccc1-n1nc(C(C)(C)C)cc1Nc1c(Nc2ccccc2N)c(=O)c1=O,2,43.3214307,-0.27515,0.01319,-7.48721671,0.358918366,14.06089215 01259951_DHBD, Cc1ccccc1-n1nc(C(C)(C)C)cc1Nc1c(Nc2nnc(-c3ccc(Cl)cc3Cl)s2)c(=S)c1=S,3,19.04895464,-0.28585,-0.03837,-7.77837869,-1.044101418,7.299108167 01260609_DHBD, Cc1ccccc1C(=O)NC(=S)NCCO[Si](C(C)C)(C(C)C)C(C)C,1,46.49549602,-0.29489,0.00364,-8.024369746,0.099049496,12.80846707 01260649_DHBD, Cc1ccccc1C(=O)NC(=S)NCc1ccc2c(c1)OCO2,1,34.13818601,-0.29506,0.00939,-8.028995684,0.255515046,13.562545 01260833_DHBD, Cc1ccccc1C(=O)NC(=S)Nc1ccc(N=O)cn1,1,42.86670745,-0.31279,-0.05266,-8.511453806,-1.432952324,5.425060589 01261070_DHBD, Cc1ccccc1C(=O)NS(=O)(=O)NCCCN1CCOCC1,6,50.03018592,-0.29209,0.00937,-7.948177826,0.254970818,13.55992212 01261206_DHBD, Cc1ccccc1C(=O)NS(=O)(=O)N[C@H](CN(C)C)C(C)C,6,12.51398095,-0.31605,0.01378,-8.60016297,0.374973092,14.1382671 01261871_DHBD, Cc1ccccc1C(=O)Nc1c(NCC(=O)OC(C)(C)C)c(=O)c1=O,2,1.514571892,-0.30159,-0.00966,-8.206686126,-0.262862124,11.06425204 01262374_DHBD, Cc1ccccc1C(=O)Nc1c(N[C@@H]2CC[C@@H]2C(=O)OC(C)(C)C)c(=O)c(=O)c1=O,5,62.77578875,-0.30466,-0.0481,-8.290225124,-1.30886834,6.023077171 01263665_DHBD, Cc1cccnc1NC(=O)Nc1ccc(C(F)(F)F)cc1,0,45.39380309,-0.30896,0.02215,-8.407234144,0.60273251,15.23594228 01264017_DHBD, Cc1cccnc1NC(=S)N[C@@H]1CCCC[C@H]1N(C)CCO,1,49.42625802,-0.27969,0.02881,-7.610756466,0.783960434,16.10936123 01264020_DHBD, Cc1cccnc1NC(=S)N[C@@H]1CCCC[C@H]1N1C(=O)c2cccc3cccc(c23)C1=O,1,46.70719402,-0.28384,-0.04015,-7.723683776,-1.09253771,7.065671869 01264628_DHBD, Cc1cccnc1NS(=O)(=O)Nc1ccc(NC(=O)c2ccc(F)cc2)cc1,6,44.46682429,-0.29055,0.00641,-7.90627227,0.174425074,13.17173592 01264684_DHBD, Cc1cccnc1NS(=O)(=O)Nc1ccccc1B1OC(C)(C)C(C)(C)O1,6,76.36923208,-0.30162,0.02554,-8.207502468,0.694979156,15.68052039 01265086_DHBD, Cc1cccnc1Nc1c(NC(C)C)c(=O)c1=O,2,45.88710046,-0.28277,0.01442,-7.694567578,0.392388388,14.22219925 01265687_DHBD, Cc1cccnc1Nc1c(N[C@@H]2CCCC[C@H]2n2cncc2-c2ccccc2)c(=S)c1=S,3,25.49717178,-0.26989,-0.01957,-7.344084746,-0.532527098,9.764615127 01265828_DHBD, Cc1cccnc1Nc1c(N[C@H](c2ccccc2)[C@H](N)c2ccccc2)c1=O,4,1.812052888,-0.27633,0.02711,-7.519326162,0.737701054,15.88641645 01265930_DHBD, Cc1cccnc1Nc1c(Nc2c(Cl)cccc2Cl)c(=O)c1=O,2,55.15103978,-0.28395,0.00521,-7.72667703,0.141771394,13.01436313 01266081_DHBD, Cc1cccnc1Nc1c(Nc2ccc(-c3ccc(I)cc3)cc2)c(=O)c(=O)c1=O,5,61.79494139,-0.28401,-0.04532,-7.728309714,-1.233220648,6.387657455 01266134_DHBD, Cc1cccnc1Nc1c(Nc2ccc(C(C)(C)C)cc2C#Cc2ccccn2)c(=O)c1=O,2,49.92199187,-0.28213,-0.00751,-7.677152282,-0.204357614,11.34621161 01266378_DHBD, Cc1cccnc1Nc1c(Nc2cccc3cnccc23)c(=O)c1=O,2,52.21706904,-0.28282,-0.014,-7.695928148,-0.3809596,10.49508714 01266923_DHBD, Cc1ccnc(NC(=O)NCCSCc2ccc(CN(C)C)o2)n1,0,50.84287358,-0.29415,0.02654,-8.00423331,0.722190556,15.81166438 01267426_DHBD, Cc1ccnc(NC(=O)Nc2ccc3ccccc3c2-c2c(P(c3ccccc3)c3ccccc3)ccc3ccccc23)c1,0,6.683169246,-0.2734,0.00136,-7.43959676,0.037007504,12.50945878 01267937_DHBD, Cc1ccnc(NC(=S)NCN(C)[N+](=O)[O-])n1,1,44.93271089,-0.30022,0.0104,-8.169406508,0.28299856,13.69500043 01268024_DHBD, Cc1ccnc(NC(=S)N[C@@H](C(C)(C)C)P(=O)(Oc2ccccc2)Oc2ccccc2)c1,1,35.05018876,-0.29284,0.02288,-7.968586376,0.622596832,15.33167739 01268354_DHBD, Cc1ccnc(NC(=S)Nc2ccc(Cl)c(S(N)(=O)=O)c2O)c1,1,35.10645071,-0.31923,-0.00654,-8.686695222,-0.177962556,11.47342128 01268982_DHBD, Cc1ccnc(NS(=O)(=O)NCc2ccc3ccc4cccc5ccc2c3c45)c1,6,6.189236162,-0.27583,-0.01933,-7.505720462,-0.525996362,9.796089684 01269263_DHBD, Cc1ccnc(NS(=O)(=O)Nc2cc(C)ccn2)c1,6,60.27717449,-0.31219,0.02977,-8.495126966,0.810083378,16.23525946 01269507_DHBD, Cc1ccnc(NS(=O)(=O)Nc2ccccc2NS(=O)(=O)c2ccccc2)c1,6,6.848655353,-0.314,0.0069,-8.5443796,0.18775866,13.23599647 01269699_DHBD, Cc1ccnc(Nc2c(NC(=O)C3CCCCC3)c(=O)c2=O)c1,2,72.81282055,-0.3003,0.00158,-8.17158342,0.042994012,12.53831046 01269857_DHBD, Cc1ccnc(Nc2c(NC(=O)Oc3ccccc3)c(=O)c(=O)c2=O)c1,5,64.33615748,-0.31017,-0.04388,-8.440159938,-1.194036232,6.576504797 01269947_DHBD, Cc1ccnc(Nc2c(NC(=O)[C@H]3SC(N)=C(C#N)[C@@H]3c3ccc(Cl)cc3)c(=O)c2=O)c1,2,32.85945901,-0.29497,-0.01585,-8.026546658,-0.43130069,10.25247076 01270301_DHBD, Cc1ccnc(Nc2c(NC(C)(C)C)c(=O)c(=O)c2=O)c1,5,53.41078639,-0.2876,-0.0402,-7.82599864,-1.09389828,7.05911467 01270364_DHBD, Cc1ccnc(Nc2c(NC(c3cc4ccccc4c4ccccc34)c3cc4ccccc4c4ccccc34)c2=O)n1,4,11.47492496,-0.27806,0.00513,-7.566401884,0.139594482,13.00387161 01270523_DHBD, Cc1ccnc(Nc2c(NCC(=O)OC(C)(C)C)c2=O)c1,4,25.15302886,-0.27558,0.02509,-7.498917612,0.682734026,15.6215056 01270868_DHBD, Cc1ccnc(Nc2c(NCCc3ccccn3)c2=O)n1,4,1.272851417,-0.2782,0.02099,-7.57021148,0.571167286,15.08381525 01270935_DHBD, Cc1ccnc(Nc2c(NC[C@@H]3CCC4=NN(c5ccccc5)[C]N43)c(=O)c2=O)c1,2,179.2756896,-0.28382,-0.00269,-7.723139548,-0.073198666,11.97832563 01271665_DHBD, Cc1ccnc(Nc2c(N[C@H](C)C(C)(C)C)c(=O)c(=O)c2=O)c1,5,55.20983733,-0.28682,-0.03904,-7.804773748,-1.062333056,7.211241695 01271675_DHBD, Cc1ccnc(Nc2c(N[C@H](C)C(c3ccccc3)(c3ccccc3)c3ccccc3)c(=O)c2=O)c1,2,7.163860103,-0.27751,0.01172,-7.551435614,0.318917608,13.86811049 01271761_DHBD, Cc1ccnc(Nc2c(N[C@H](CO)c3ccccc3)c(=O)c(=O)c2=O)c1,5,54.87156599,-0.28824,-0.03822,-7.843413936,-1.040019708,7.318779765 01271805_DHBD, Cc1ccnc(Nc2c(N[C@H](c3ccccc3)[C@H](N)c3ccccc3)c(=S)c2=S)c1,3,34.72927442,-0.27857,-0.02206,-7.580279698,-0.600283484,9.438066599 01271881_DHBD, Cc1ccnc(Nc2c(N[C@H]3[C@H]4C[C@@H]5C[C@H](C4)C[C@H]3C5)c(=O)c(=O)c2=O)c1,5,51.20911056,-0.28597,-0.03382,-7.781644058,-0.920289548,7.895813309 01271929_DHBD, Cc1ccnc(Nc2c(N[PH](c3ccccc3)(c3ccccc3)c3ccccc3)c(=O)c(=O)c2=O)c1,5,59.47951249,-0.27567,-0.02871,-7.501366638,-0.781239294,8.565959084 01272271_DHBD, Cc1ccnc(Nc2c(Nc3cc(Cl)cc4c3O[C@](CO)(CN3CCCC3)CC4(C)C)c(=O)c2=O)c1,2,9.795496865,-0.27809,0.00048,-7.567218226,0.013061472,12.39405207 01272401_DHBD, Cc1ccnc(Nc2c(Nc3ccc(/C=[N+](\[O-])C(C)(C)C)cc3)c(=S)c2=S)c1,3,55.34068544,-0.2714,-0.02657,-7.38517396,-0.723006898,8.846607216 01273423_DHBD, Cc1ccnc(Nc2c(Nc3ncc([N+](=O)[O-])s3)c2=O)c1,4,60.7310922,-0.30169,-0.05167,-8.209407266,-1.406013038,5.554893136 01273474_DHBD, Cc1ccnc(Nc2c(Nc3nnc(-c4ccc(C(F)(F)F)cc4)s3)c(=O)c(=O)c2=O)n1,5,62.51178548,-0.30585,-0.04887,-8.32260669,-1.329821118,5.922096301 01273622_DHBD, Cc1ccoc1C(=O)NC(=O)NC(=O)c1ccc(Br)cc1,0,47.93193578,-0.32522,-0.01145,-8.849691508,-0.31157053,10.8295043 01274407_DHBD, Cc1ccoc1C(=O)NC(=S)Nc1ccc(N2CCOCC2)cc1,1,175.0830346,-0.25566,-0.0087,-6.956866524,-0.23673918,11.19015027 01274443_DHBD, Cc1ccoc1C(=O)NC(=S)Nc1cccc2c(C)c(C)[nH]c12,1,36.19559159,-0.26874,-0.00273,-7.312791636,-0.074287122,11.97307987 01274706_DHBD, Cc1ccoc1C(=O)NS(=O)(=O)NS(=O)(=O)C(F)(F)F,6,100.1841514,-0.3408,-0.00802,-9.27364512,-0.218235428,11.27932818 01274824_DHBD, Cc1ccoc1C(=O)NS(=O)(=O)Nc1cc(C#N)nn1-c1c(Cl)cc(C(F)(F)F)cc1Cl,6,79.66917881,-0.33834,-0.0323,-9.206705076,-0.87892822,8.095152169 01274861_DHBD, Cc1ccoc1C(=O)NS(=O)(=O)Nc1ccc(C(=O)O)c(O)c1,6,93.71225206,-0.33544,-0.00732,-9.127792016,-0.199187448,11.37112897 01274913_DHBD, Cc1ccoc1C(=O)NS(=O)(=O)Nc1cccc(F)c1F,6,32.73589688,-0.32608,0.00219,-8.873093312,0.059592966,12.61830829 01276162_DHBD, Cc1ccoc1C(=O)Nc1c(Nc2c(C)cccc2C(C)C)c(=O)c1=O,2,41.62112848,-0.29375,-0.00974,-7.99334875,-0.265039036,11.05376052 01276245_DHBD, Cc1ccoc1C(=O)Nc1c(Nc2cc(C(C)(C)C)nn2-c2ccccn2)c(=O)c(=O)c1=O,5,45.75005025,-0.29166,-0.04552,-7.936476924,-1.238662928,6.361428658 01276267_DHBD, Cc1ccoc1C(=O)Nc1c(Nc2cc(CN3CCCC3)c(O)c(CN3CCCC3)c2)c(=S)c1=S,3,38.65072167,-0.26447,-0.02951,-7.196598958,-0.803008414,8.461043894 01276357_DHBD, Cc1ccoc1C(=O)Nc1c(Nc2ccc(Br)cc2)c(=O)c(=O)c1=O,5,62.85937173,-0.30067,-0.05187,-8.181651638,-1.411455318,5.528664339 01276568_DHBD, Cc1ccoc1C(=O)Nc1c(Nc2cccc(C#Cc3ccccc3)n2)c1=O,4,0.000878722,-0.28584,-0.01005,-7.778106576,-0.27347457,11.01310589 01276940_DHBD, Cc1cnc(NC(=O)NC(=O)c2cccc([N+](=O)[O-])c2)s1,0,45.5526649,-0.30935,-0.04025,-8.41784659,-1.09525885,7.052557471 01277597_DHBD, Cc1cnc(NC(=S)N[C@@H]2N(C)C(c3ccc(F)cc3)=NC2(C(F)(F)F)C(F)(F)F)s1,1,20.85299723,-0.29864,0.00169,-8.126412496,0.045987266,12.5527363 01277598_DHBD, Cc1cnc(NC(=S)N[C@@H]2[C@@H](CC3CCCCC3)[C@H]3CC[C@]2(C)C3(C)C)s1,1,2.799411827,-0.28631,0.02903,-7.790895934,0.789946942,16.13821291 01277616_DHBD, Cc1cnc(NC(=S)N[C@H](C)c2nc3ccc(F)cc3s2)s1,1,21.28912945,-0.29018,0.01157,-7.896204052,0.314835898,13.84843889 01278016_DHBD, Cc1cnc(NS(=O)(=O)NCc2cc3ccccc3c(-c3c(O)ccc4ccccc34)c2O)s1,6,56.80162973,-0.26907,0.00837,-7.321771398,0.227759418,13.42877813 01278336_DHBD, Cc1cnc(Nc2c(NC(=O)C(C)(C)C)c(=O)c(=O)c2=O)s1,5,55.42947287,-0.29784,-0.05264,-8.104643376,-1.432408096,5.427683469 01278571_DHBD, Cc1cnc(Nc2c(NC(=O)c3cccc(C(F)(F)F)c3)c2=O)s1,4,51.15905037,-0.29483,-0.02191,-8.022737062,-0.596201774,9.457738197 01278708_DHBD, Cc1cnc(Nc2c(NC(c3ccccc3)(c3ccccc3)[C@@H]3OC(C)(C)O[C@H]3C(c3ccccc3)c3ccccc3)c(=O)c(=O)c2=O)s1,5,43.27784172,-0.28718,-0.04276,-7.814569852,-1.163559464,6.723386063 01279057_DHBD, Cc1cnc(Nc2c(NCc3ccc4c(c3)OCO4)c(=O)c2=O)s1,2,21.98410461,-0.2828,0.00748,-7.69538392,0.203541272,13.31205998 01279356_DHBD, Cc1cnc(Nc2c(N[C@H](C)P(=O)(Oc3ccccc3)Oc3ccccc3)c(=O)c(=O)c2=O)s1,5,34.04376059,-0.29498,-0.04277,-8.026818772,-1.163831578,6.722074623 01279627_DHBD, Cc1cnc(Nc2c(Nc3cc(Cl)c(Oc4ncc(C(F)(F)F)cc4Cl)c(Cl)c3)c2=O)s1,4,0.143732606,-0.28492,0.00433,-7.753072088,0.117825362,12.89895642 01279641_DHBD, Cc1cnc(Nc2c(Nc3cc(Cl)ccc3O)c(=O)c2=O)s1,2,0.247978392,-0.27892,-0.00473,-7.589803688,-0.128709922,11.7107919 01279737_DHBD, Cc1cnc(Nc2c(Nc3ccc(C(=O)O)cc3)c(=O)c2=O)s1,2,34.80273977,-0.28908,-0.01296,-7.866271512,-0.352659744,10.63147688 01279886_DHBD, Cc1cnc(Nc2c(Nc3ccc4ccccc4c3)c(=S)c2=S)s1,3,36.40133446,-0.27172,-0.02219,-7.393881608,-0.603820966,9.421017881 01281329_DHBD, Cc1csc(=S)n1-c1ccccc1NS(=O)(=O)NCc1cccs1,6,8.08055165,-0.27275,0.01251,-7.42190935,0.340414614,13.97171424 01281873_DHBD, Cc1csc(=S)n1-c1ccccc1Nc1c(NC(=O)c2ccccc2)c(=S)c1=S,3,21.5607603,-0.27993,-0.02942,-7.617287202,-0.800559388,8.472846853 01281944_DHBD, Cc1csc(=S)n1-c1ccccc1Nc1c(NC(N)=NC(=O)OC(C)(C)C)c(=O)c1=O,2,51.34254708,-0.2999,-0.01088,-8.16069886,-0.296060032,10.90425638 01282109_DHBD, Cc1csc(=S)n1-c1ccccc1Nc1c(NCCCP(C)(C)=O)c(=S)c1=S,3,1.230952738,-0.26709,-0.01252,-7.267892826,-0.340686728,10.68918024 01282440_DHBD, Cc1csc(=S)n1-c1ccccc1Nc1c(N[C@@H](NC(=O)C(F)(F)F)c2ccccn2)c(=O)c1=O,2,12.64707903,-0.28398,-0.00293,-7.727493372,-0.079729402,11.94685108 01282742_DHBD, Cc1csc(=S)n1-c1ccccc1Nc1c(Nc2c(C)n(C)n(-c3ccccc3)c2=O)c1=O,4,173.913512,-0.26945,0.02012,-7.33211173,0.547493368,14.96971998 01282877_DHBD, Cc1csc(=S)n1-c1ccccc1Nc1c(Nc2cc3ccc(O)cc3oc2=O)c(=S)c1=S,3,27.19130008,-0.27555,-0.04009,-7.49810127,-1.090905026,7.073540509 01282975_DHBD, Cc1csc(=S)n1-c1ccccc1Nc1c(Nc2ccc(Cl)cc2)c(=O)c(=O)c1=O,5,31.6144944,-0.28396,-0.0415,-7.726949144,-1.1292731,6.888627487 01283055_DHBD, Cc1csc(=S)n1-c1ccccc1Nc1c(Nc2ccc([N+](=O)[O-])cc2Cl)c(=O)c(=O)c1=O,5,32.71626205,-0.29748,-0.05093,-8.094847272,-1.385876602,5.651939687 01283303_DHBD, Cc1csc(=S)n1-c1ccccc1Nc1c(Nc2nc(-c3ccc(Cl)c(Cl)c3Cl)c(-n3cncn3)s2)c(=O)c(=O)c1=O,5,43.72486243,-0.2993,-0.05166,-8.14437202,-1.405740924,5.556204576 01283310_DHBD, Cc1csc(=S)n1-c1ccccc1Nc1c(Nc2nc(-c3ccccc3)cs2)c1=O,4,10.24690935,-0.27694,0.00704,-7.535925116,0.191568256,13.25435663 01283810_DHBD, Cc1csc(NC(=O)Nc2ccc3oc(=O)ccc3c2)n1,0,42.55652414,-0.29893,-0.01802,-8.134303802,-0.490349428,9.967888307 01284015_DHBD, Cc1csc(NC(=S)NCC(N)=O)n1,1,14.65951321,-0.30096,0.01228,-8.189542944,0.334155992,13.94155112 01284115_DHBD, Cc1csc(NC(=S)N[C@@H](Cc2ccccc2)c2ccccc2)n1,1,44.80361549,-0.28963,0.02529,-7.881237782,0.688176306,15.6477344 01284653_DHBD, Cc1csc(NS(=O)(=O)N[C@H](CN2CCCCC2)C(C)(C)C)n1,6,43.36493882,-0.29567,0.03515,-8.045594638,0.95648071,16.94081411 01285711_DHBD, Cc1csc(Nc2c(N[C@@H](C)c3ccccc3)c2=O)n1,4,3.147860664,-0.27698,0.03277,-7.537013572,0.891717578,16.62869142 01285803_DHBD, Cc1csc(Nc2c(N[C@@H]3CCCC[C@H]3N(C)Cc3ccccc3B(O)O)c2=O)n1,4,50.75987981,-0.26921,0.02863,-7.325580994,0.779062382,16.08575531 01286076_DHBD, Cc1csc(Nc2c(Nc3c(F)c(F)c(F)c(F)c3F)c(=O)c(=O)c2=O)n1,5,69.96200667,-0.30076,-0.05311,-8.184100664,-1.445197454,5.366045795 01286102_DHBD, Cc1csc(Nc2c(Nc3c(F)cccc3F)c(=S)c2=S)n1,3,46.36773018,-0.27754,-0.01976,-7.552251956,-0.537697264,9.73969777 01286384_DHBD, Cc1csc(Nc2c(Nc3ccc(O)cc3)c(=O)c(=O)c2=O)n1,5,56.80140747,-0.28016,-0.04058,-7.623545824,-1.104238612,7.009279955 01286460_DHBD, Cc1csc(Nc2c(Nc3ccc4cccnc4c3O)c(=O)c(=O)c2=O)n1,5,51.68462054,-0.278,-0.04786,-7.5647692,-1.302337604,6.054551728 01286509_DHBD, Cc1csc(Nc2c(Nc3cccc(F)c3F)c(=O)c2=O)n1,2,45.7558912,-0.28851,0.00244,-7.850761014,0.066395816,12.65109429 01286521_DHBD, Cc1csc(Nc2c(Nc3cccc4c(OCC(C)C)cc(C(=O)NCc5c(F)c(F)c(F)c(F)c5F)nc34)c(=O)c2=O)n1,2,40.47084559,-0.28267,-0.02437,-7.691846438,-0.663141818,9.135123988 01286975_DHBD, Cc1nc(N)nc(NC(=O)NCCc2ccccc2)n1,0,42.89657711,-0.31827,0.03989,-8.660572278,1.085462746,17.56243661 01287786_DHBD, Cc1nc(N)nc(NC(=S)Nc2nonc2C)n1,1,56.84294104,-0.30779,-0.00665,-8.375396806,-0.18095581,11.45899544 01288211_DHBD, Cc1nc(N)nc(NS(=O)(=O)Nc2ccccc2-c2nc3ccccc3c3nc4ccccc4n23)n1,6,13.20859699,-0.29764,-0.02472,-8.099201096,-0.672665808,9.089223593 01288351_DHBD, Cc1nc(N)nc(Nc2c(NC(=O)CCl)c2=O)n1,4,68.16980083,-0.31022,0.01868,-8.441520508,0.508308952,14.78087264 01288669_DHBD, Cc1nc(N)nc(Nc2c(NC(c3ccccc3)(c3ccccc3)c3ccccc3)c(=O)c2=O)n1,2,27.84307351,-0.28891,0.00951,-7.861645574,0.258780414,13.57828228 01288775_DHBD, Cc1nc(N)nc(Nc2c(NCCCC(=O)O)c2=O)n1,4,14.72194993,-0.29104,0.03133,-7.919605856,0.852533162,16.43984408 01288813_DHBD, Cc1nc(N)nc(Nc2c(NCCCl)c(=O)c2=O)n1,2,13.71165691,-0.30104,-0.00331,-8.191719856,-0.090069734,11.89701636 01288918_DHBD, Cc1nc(N)nc(Nc2c(NCN3CCOCC3)c(=S)c2=S)n1,3,33.55495634,-0.28078,-0.0243,-7.640416892,-0.66123702,9.144304068 01288959_DHBD, Cc1nc(N)nc(Nc2c(NC[C@@H]3C[C@@H]4C[C@H]3[C@H]3[C@H]5C=C[C@H](C5)[C@@H]43)c2=O)n1,4,7.261854466,-0.28276,0.03802,-7.694295464,1.034577428,17.31719735 01289081_DHBD, Cc1nc(N)nc(Nc2c(N[C@@H](C(=O)N(C)Cc3ccccc3)C(C)(C)C)c(=O)c2=O)n1,2,61.89737944,-0.29511,0.01113,-8.030356254,0.302862882,13.79073554 01289148_DHBD, Cc1nc(N)nc(Nc2c(N[C@@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C(C)(C)C)c(=O)c(=O)c2=O)n1,5,52.71812173,-0.297,-0.03978,-8.0817858,-1.082469492,7.114195145 01289381_DHBD, Cc1nc(N)nc(Nc2c(N[C@H]3CCCc4ccccc43)c(=O)c2=O)n1,2,41.35942127,-0.29067,0.0104,-7.909537638,0.28299856,13.69500043 01289576_DHBD, Cc1nc(N)nc(Nc2c(Nc3cc(Cl)c(OC(F)(F)C(F)F)c(Cl)c3)c(=O)c(=O)c2=O)n1,5,80.66291585,-0.31188,-0.05785,-8.486691432,-1.57417949,4.744423295 01290003_DHBD, Cc1nc(N)nc(Nc2c(Nc3ccccc3B3OC(C)(C)C(C)(C)O3)c2=O)n1,4,0.412184416,-0.27173,0.0271,-7.394153722,0.73742894,15.88510501 01290422_DHBD, Cc1nn(-c2ccccc2)c(Cl)c1C(=O)NC(=O)N[C@@H](NC(=O)C(F)(F)F)c1ccccn1,0,49.95615264,-0.3265,0.00712,-8.8845221,0.193745168,13.26484815 01290514_DHBD, Cc1nn(-c2ccccc2)c(Cl)c1C(=O)NC(=O)Nc1cc(C#N)nn1-c1c(Cl)cc(C(F)(F)F)cc1Cl,0,23.52222263,-0.33374,-0.02229,-9.081532636,-0.606542106,9.407903482 01290841_DHBD, Cc1nn(-c2ccccc2)c(Cl)c1C(=O)NC(=S)NCc1c(F)c(F)c(F)c(F)c1F,1,49.5514033,-0.30075,0.00178,-8.18382855,0.048436292,12.56453926 01291083_DHBD, Cc1nn(-c2ccccc2)c(Cl)c1C(=O)NC(=S)Nc1ccccc1B1OC(C)(C)C(C)(C)O1,1,54.73760107,-0.28479,-0.00154,-7.749534606,-0.041905556,12.12914122 01291107_DHBD, Cc1nn(-c2ccccc2)c(Cl)c1C(=O)NC(=S)Nc1nc(C(C)(C)C)c[nH]1,1,56.60016371,-0.29424,-0.01184,-8.006682336,-0.322182976,10.77835815 01291135_DHBD, Cc1nn(-c2ccccc2)c(Cl)c1C(=O)NS(=O)(=O)NC(=O)C(C)(C)C,6,147.5481623,-0.32555,0.0114,-8.85867127,0.31020996,13.82614441 01291739_DHBD, Cc1nn(-c2ccccc2)c(Cl)c1C(=O)Nc1c(NC(=O)[C@@H]2SC(N)=C(C#N)[C@H]2c2cccs2)c(=O)c(=O)c1=O,5,66.16929739,-0.32163,-0.05731,-8.752002582,-1.559485334,4.815241048 01292129_DHBD, Cc1nn(-c2ccccc2)c(Cl)c1C(=O)Nc1c(NCCN)c(=S)c1=S,3,37.94036089,-0.27846,-0.02838,-7.577286444,-0.772259532,8.609236599 01292333_DHBD, Cc1nn(-c2ccccc2)c(Cl)c1C(=O)Nc1c(NCc2ccccc2[N+](=O)[O-])c(=S)c1=S,3,5.458502683,-0.28702,-0.03762,-7.810216028,-1.023692868,7.397466157 01292637_DHBD, Cc1nn(-c2ccccc2)c(Cl)c1C(=O)Nc1c(N[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)C(C)(C)C)c(=S)c1=S,3,36.58461672,-0.27136,-0.02045,-7.384085504,-0.55647313,9.649208418 01292717_DHBD, Cc1nn(-c2ccccc2)c(Cl)c1C(=O)Nc1c(N[C@H]2c3ccccc3C[C@H]2O)c(=S)c1=S,3,18.08186774,-0.27527,-0.02452,-7.490482078,-0.667223528,9.11545239 01292779_DHBD, Cc1nn(-c2ccccc2)c(Cl)c1C(=O)Nc1c(Nc2c(F)c(F)nc(F)c2F)c(=O)c(=O)c1=O,5,66.43800195,-0.32645,-0.059,-8.88316153,-1.6054726,4.59360771 01293145_DHBD, Cc1nn(-c2ccccc2)c(Cl)c1C(=O)Nc1c(Nc2cccc(CO)c2)c(=S)c1=S,3,45.59970092,-0.28469,-0.03233,-7.746813466,-0.879744562,8.09121785 01293686_DHBD, Cc1nn(C)cc1C(=O)NC(=O)N[C@H](C(=O)NCc1ccccc1)C(C)(C)C,0,37.18806083,-0.31506,0.02483,-8.573223684,0.675659062,15.58740816 01294174_DHBD, Cc1nn(C)cc1C(=O)NC(=S)N[C@H]1CCCc2ccccc21,1,42.62038909,-0.28638,0.016,-7.792800732,0.4353824,14.42940675 01294629_DHBD, Cc1nn(C)cc1C(=O)NS(=O)(=O)N[C@H](CN1CCCCC1)C(C)(C)C,6,23.10210509,-0.29914,0.03172,-8.140018196,0.863145608,16.49099023 01294788_DHBD, Cc1nn(C)cc1C(=O)NS(=O)(=O)Nc1ccccc1NC(=O)c1cccc(N)c1,6,25.69533915,-0.28763,0.01419,-7.826814982,0.386129766,14.19203614 01295250_DHBD, Cc1nn(C)cc1C(=O)Nc1c(NC2c3ccccc3C=Cc3ccccc32)c1=O,4,68.91406763,-0.29053,0.0037,-7.905728042,0.10068218,12.81633571 01295304_DHBD, Cc1nn(C)cc1C(=O)Nc1c(NCCC(C)(C)C)c(=O)c1=O,2,35.60919199,-0.29494,0.00402,-8.025730316,0.109389828,12.85830179 01295686_DHBD, Cc1nn(C)cc1C(=O)Nc1c(N[C@@H](Cc2ccccc2)[C@H]2CC(=O)N(C)N2C)c1=O,4,13.23318785,-0.28861,0.03342,-7.853482154,0.909404988,16.71393501 01295915_DHBD, Cc1nn(C)cc1C(=O)Nc1c(N[C@H](c2ccccc2)[C@H](N)c2ccccc2)c(=O)c(=O)c1=O,5,63.34314972,-0.29797,-0.03567,-8.108180858,-0.970630638,7.653196932 01296188_DHBD, Cc1nn(C)cc1C(=O)Nc1c(Nc2ccc(C(=C(C#N)C#N)C(=C(C#N)C#N)c3ccccc3)cc2)c(=O)c1=O,2,34.04150221,-0.30774,-0.08426,-8.374036236,-2.292832564,1.280910591 01296974_DHBD, Cc1nnsc1C(=O)NC(=O)Nc1c(C(C)C)cccc1C(C)C,0,44.31911393,-0.32141,-0.03125,-8.746016074,-0.85035625,8.232853356 01297264_DHBD, Cc1nnsc1C(=O)NC(=S)NCCC(C)C,1,53.98550394,-0.3045,-0.02546,-8.2858713,-0.692802244,8.992177042 01297313_DHBD, Cc1nnsc1C(=O)NC(=S)NC[C@@H]1C[C@@H]2C[C@H]1[C@H]1[C@H]3C=C[C@H](C3)[C@@H]21,1,50.71308593,-0.30267,-0.03115,-8.236074438,-0.84763511,8.245967755 01297700_DHBD, Cc1nnsc1C(=O)NS(=O)(=O)NC(c1ccc2ccccc2c1)c1ccc2ccccc2c1,6,11.15903392,-0.30091,-0.03127,-8.188182374,-0.850900478,8.230230476 01298950_DHBD, Cc1nnsc1C(=O)Nc1c(N[C@@H](c2ccccc2)[C@@H](NOS(C)(=O)=O)c2ccccc2)c(=O)c1=O,2,39.95271293,-0.31676,-0.03598,-8.619483064,-0.979066172,7.612542296 01299073_DHBD, Cc1nnsc1C(=O)Nc1c(N[C@H](C(=O)N[C@]23C[C@H]4C[C@H](C[C@H](C4)C2)C3)C(C)(C)C)c(=O)c(=O)c1=O,5,72.33449707,-0.31836,-0.06401,-8.663021304,-1.741801714,3.936576333 01299203_DHBD, Cc1nnsc1C(=O)Nc1c(N[C@]23CCC[C@@H](CCC2)C32Oc3ccccc3O2)c(=S)c1=S,3,37.87481145,-0.29069,-0.05364,-7.910081866,-1.459619496,5.296539481 01299486_DHBD, Cc1nnsc1C(=O)Nc1c(Nc2ccc(F)c(F)c2F)c(=O)c1=O,2,45.5040356,-0.31583,-0.04731,-8.594176462,-1.287371334,6.126680921 01299819_DHBD, Cc1nnsc1C(=O)Nc1c(Nc2nc(-c3ccccc3)nc3ccccc23)c(=S)c1=S,3,53.8506192,-0.29921,-0.05757,-8.141922994,-1.566560298,4.781143611 01300571_DHBD, Cc1nonc1NC(=S)NS(=O)(=O)C(F)(F)F,1,48.68570897,-0.3405,-0.02208,-9.2654817,-0.600827712,9.435443719 01300579_DHBD, Cc1nonc1NC(=S)N[C@@H](C(=O)N(C)Cc1ccccc1)C(C)(C)C,1,47.12065665,-0.30519,0.01448,-8.304647166,0.394021072,14.23006789 01300677_DHBD, Cc1nonc1NC(=S)Nc1c(F)c(F)cc(F)c1F,1,56.44662174,-0.3149,-0.00716,-8.56886986,-0.194833624,11.39211201 01300765_DHBD, Cc1nonc1NC(=S)Nc1cccc(/N=N/c2cc(C(=O)N3CCCC3)cc(C(=O)N3CCCC3)c2)c1,1,47.66206266,-0.30194,-0.01836,-8.216210116,-0.499601304,9.923299352 01301270_DHBD, Cc1nonc1NS(=O)(=O)Nc1ccccc1Nc1cccc2cccnc12,6,49.48147077,-0.29872,-0.01644,-8.128589408,-0.447355416,10.17509581 01301784_DHBD, Cc1nonc1Nc1c(NCCC(C)C)c(=S)c1=S,3,8.60941322,-0.28702,-0.03315,-7.810216028,-0.90205791,7.98367978 01302129_DHBD, Cc1nonc1Nc1c(N[C@@H](C)c2cccc(Cl)c2)c1=O,4,8.602152024,-0.29461,0.01168,-8.016750554,0.317829152,13.86286473 01302744_DHBD, Cc1nonc1Nc1c(Nc2ccc(N3CCOCC3)cc2)c(=S)c1=S,3,33.1276137,-0.2695,-0.02488,-7.3334723,-0.677019632,9.068240555 01303934_DHBD, Cc1occc1C(=O)NC(=S)Nc1cc(Cl)cc(Cl)c1Cl,1,45.33628575,-0.30658,-0.00937,-8.342471012,-0.254970818,11.1022838 01304007_DHBD, Cc1occc1C(=O)NC(=S)Nc1cccc(N)n1,1,42.84861727,-0.28578,-0.00485,-7.776473892,-0.13197529,11.69505462 01304066_DHBD, Cc1occc1C(=O)NC(=S)Nc1nnc(-c2ccc(C(F)(F)F)cc2)s1,1,33.28724842,-0.31016,-0.02793,-8.439887824,-0.760014402,8.668251394 01304260_DHBD, Cc1occc1C(=O)NS(=O)(=O)NCc1ccccc1[N+](=O)[O-],6,106.1471255,-0.32322,-0.03362,-8.795268708,-0.914847268,7.922042106 01304886_DHBD, Cc1occc1C(=O)Nc1c(NC(N)=NC(=O)OC(C)(C)C)c1=O,4,4.381928811,-0.31347,-0.00938,-8.529957558,-0.255242932,11.10097236 01305003_DHBD, Cc1occc1C(=O)Nc1c(NCCC(C)C)c(=O)c(=O)c1=O,5,46.65669984,-0.30694,-0.04486,-8.352267116,-1.220703404,6.447983689 01305080_DHBD, Cc1occc1C(=O)Nc1c(NCCN2CCOCC2)c(=O)c1=O,2,38.00129424,-0.2981,0.00074,-8.11171834,0.020136436,12.42814951 01305232_DHBD, Cc1occc1C(=O)Nc1c(NCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c(=O)c1=O,2,9.304620345,-0.29498,-0.00623,-8.026818772,-0.169527022,11.51407592 01305427_DHBD, Cc1occc1C(=O)Nc1c(N[C@@H]2CCCC[C@H]2/N=C/c2cc(OC(=O)C(C)(C)C)cc(C(C)(C)C)c2O)c(=O)c(=O)c1=O,5,84.83906583,-0.29925,-0.04486,-8.14301145,-1.220703404,6.447983689 01305769_DHBD, Cc1occc1C(=O)Nc1c(Nc2cc(C(C)(C)C)nn2-c2ccccc2)c(=S)c1=S,3,23.08223214,-0.28028,-0.03179,-7.626811192,-0.865050406,8.162035603 01306090_DHBD, Cc1occc1C(=O)Nc1c(Nc2cccc(Cl)c2Cl)c1=O,4,41.86244667,-0.29663,0.01376,-8.071717582,0.374428864,14.13564422 01306181_DHBD, Cc1occc1C(=O)Nc1c(Nc2ccccc2B(F)F)c(=S)c1=S,3,45.26355013,-0.28699,-0.03569,-7.809399686,-0.971174866,7.650574053 01306903_DHBD, Cn1cc(C(=O)NC(=S)NCc2ccc(Br)cc2)c(C(F)F)n1,1,34.81492391,-0.30264,-0.00113,-8.235258096,-0.030748882,12.18291025 01307082_DHBD, Cn1cc(C(=O)NC(=S)Nc2ccccc2/N=C/c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(C(F)F)n1,1,54.84040365,-0.29698,-0.06469,-8.081241572,-1.760305466,3.847398422 01307885_DHBD, Cn1cc(C(=O)Nc2c(NCC(=O)O)c(=S)c2=S)c(C(F)F)n1,3,23.8420679,-0.28148,-0.03121,-7.659464872,-0.849267794,8.238099116 01308060_DHBD, Cn1cc(C(=O)Nc2c(NCS(=O)(=O)O)c(=O)c2=O)c(C(F)F)n1,2,8.800391499,-0.32775,-0.02807,-8.91853635,-0.763823998,8.649891236 01308430_DHBD, Cn1cc(C(=O)Nc2c(Nc3c(F)c(F)cc(F)c3F)c2=O)c(C(F)F)n1,4,49.38209706,-0.30653,-0.00243,-8.341110442,-0.066123702,12.01242307 01309580_DHBD, Cn1ccnc1CNC(=S)N[C@@H](CO)C(=O)O,1,24.2471844,-0.29282,0.05297,-7.968042148,1.441387858,19.27779996 01309619_DHBD, Cn1ccnc1CNC(=S)N[C@H]1CC[C@@H](Oc2ccc(C(=O)O)cc2)CC1,1,7.924046059,-0.29101,0.01139,-7.918789514,0.309937846,13.82483297 01309834_DHBD, Cn1ccnc1CNS(=O)(=O)NC(=O)c1ccc(Cl)cc1,6,70.00369366,-0.32813,0.0007,-8.928876682,0.01904798,12.42290375 01310747_DHBD, Cn1ccnc1CNc1c(NC[C@@]2(O)[C@H]([C@@H]3COC(C)(C)O3)O[C@H]3OC(C)(C)O[C@H]32)c1=O,4,43.24691248,-0.29883,0.06365,-8.131582662,1.73200561,20.67841775 01310768_DHBD, Cn1ccnc1CNc1c(NCc2cc3ccccc3c(-c3c(O)ccc4ccccc34)c2O)c(=O)c(=O)c1=O,5,49.69830255,-0.28009,-0.02415,-7.621641026,-0.65715531,9.163975666 01311067_DHBD, Cn1ccnc1CNc1c(Nc2c(Cl)c(Cl)cc(Cl)c2Cl)c1=O,4,35.89141999,-0.29338,0.00725,-7.983280532,0.19728265,13.28189687 01311074_DHBD, Cn1ccnc1CNc1c(Nc2c(Cl)cccc2Cl)c(=S)c1=S,3,22.30845967,-0.28042,-0.02289,-7.630620788,-0.622868946,9.32921709 01311091_DHBD, Cn1ccnc1CNc1c(Nc2c(F)cc(F)cc2Br)c1=O,4,1.683895854,-0.29012,0.02016,-7.894571368,0.548581824,14.97496574 01311323_DHBD, Cn1ccnc1CNc1c(Nc2ccc(N3CCOCC3)cc2)c1=O,4,20.83873258,-0.25285,0.04657,-6.88040249,1.267234898,18.43847844 01311419_DHBD, Cn1ccnc1CNc1c(Nc2cccc(B(O)O)c2)c1=O,4,19.95738316,-0.27815,0.02386,-7.56885091,0.649264004,15.46019849 01311773_DHBD, Cn1cnc2c(NC(=O)NC=Cc3ccccc3)cccc21,0,4.4650035,-0.27245,0.02364,-7.41374593,0.643277496,15.43134682 01312123_DHBD, Cn1cnc2c(NC(=S)NC(=O)c3ccco3)cccc21,1,53.74938984,-0.27773,-0.005,-7.557422122,-0.136057,11.67538302 01312625_DHBD, Cn1cnc2c(NS(=O)(=O)N[C@@H]3CC[C@@H]3C(=O)OC(C)(C)C)cccc21,6,31.37557025,-0.28805,0.03255,-7.83824377,0.88573107,16.59983974 01312745_DHBD, Cn1cnc2c(NS(=O)(=O)Nc3cccc(B(O)O)c3)cccc21,6,14.99158864,-0.2917,0.0205,-7.93756538,0.5578337,15.0195547 01313268_DHBD, Cn1cnc2c(Nc3c(NCCN(Cc4ccccn4)Cc4ccccn4)c(=O)c(=O)c3=O)cccc21,5,39.52630338,-0.27131,-0.02341,-7.382724934,-0.637018874,9.261022216 01313319_DHBD, Cn1cnc2c(Nc3c(NCCc4c[nH]cn4)c3=O)cccc21,4,35.09524162,-0.25393,0.04274,-6.909790802,1.163015236,17.93619697 01313369_DHBD, Cn1cnc2c(Nc3c(NC[C@@H]4CCCCC4=O)c(=O)c3=O)cccc21,2,33.32369126,-0.26622,0.02177,-7.244218908,0.592392178,15.18610756 01313658_DHBD, Cn1cnc2c(Nc3c(N[C@H]4OC[C@@H](O)[C@H](O)[C@H]4O)c(=S)c3=S)cccc21,3,16.28727263,-0.26121,-0.01064,-7.107889794,-0.289529296,10.93573093 01314018_DHBD, Cn1cnc2c(Nc3c(Nc4ccc5ccc6cccc7ccc4c5c67)c(=S)c3=S)cccc21,3,38.76717672,-0.25809,-0.03288,-7.022990226,-0.894710832,8.019088657 01314094_DHBD, Cn1cnc2c(Nc3c(Nc4ccccc4)c(=S)c3=S)cccc21,3,42.60389071,-0.25974,-0.00684,-7.067889036,-0.186125976,11.43407809 01314339_DHBD, Cn1nc(C(C)(C)C)cc1NC(=O)NC(=O)Nc1ccccc1,0,29.43577512,-0.30838,0.03242,-8.391451532,0.882193588,16.58279102 01314399_DHBD, Cn1nc(C(C)(C)C)cc1NC(=O)NC1CCCCC1,0,36.71322021,-0.29807,0.07427,-8.110901998,2.020990678,22.07116689 01314468_DHBD, Cn1nc(C(C)(C)C)cc1NC(=O)NCc1ccc(Cl)cc1,0,37.59271135,-0.30412,0.03061,-8.275530968,0.832940954,16.34542041 01314932_DHBD, Cn1nc(C(C)(C)C)cc1NC(=S)Nc1cc(C(C)(C)C)cc2c1O[C@](C(=O)Nc1ccccn1)(c1ccccc1)CC2,1,35.71762512,-0.28213,0.01795,-7.677152282,0.48844463,14.68513753 01315152_DHBD, Cn1nc(C(C)(C)C)cc1NS(=O)(=O)NC1([C@H](COCc2ccccc2)NC(=O)OC(C)(C)C)COC1,6,64.71318944,-0.31501,0.0261,-8.571863114,0.71021754,15.75396103 01315192_DHBD, Cn1nc(C(C)(C)C)cc1NS(=O)(=O)NCCO,6,141.5533164,-0.33371,0.04557,-9.080716294,1.240023498,18.30733446 01315322_DHBD, Cn1nc(C(C)(C)C)cc1NS(=O)(=O)Nc1cc(Cl)cc2c1O[C@](CO)(CN1CCCC1)CC2(C)C,6,3.882453404,-0.29086,0.04348,-7.914707804,1.183151672,18.03324352 01315346_DHBD, Cn1nc(C(C)(C)C)cc1NS(=O)(=O)Nc1ccc(C(N)=O)cc1,6,5.245939925,-0.30713,0.00959,-8.357437282,0.260957326,13.5887738 01315723_DHBD, Cn1nc(C(C)(C)C)cc1Nc1c(NC(C)(C)C)c(=O)c1=O,2,28.66714864,-0.28658,0.02222,-7.798243012,0.604637308,15.24512235 01315852_DHBD, Cn1nc(C(C)(C)C)cc1Nc1c(NCCC(C)(C)C)c(=S)c1=S,3,0.860020149,-0.27426,-0.01149,-7.462998564,-0.312658986,10.82425854 01315957_DHBD, Cn1nc(C(C)(C)C)cc1Nc1c(NCCc2c[nH]cn2)c1=O,4,28.53679793,-0.27638,0.07482,-7.520686732,2.035956948,22.14329608 01316181_DHBD, Cn1nc(C(C)(C)C)cc1Nc1c(N[C@@H]2CCCC[C@H]2/N=C/c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c1=O,4,25.0052701,-0.27156,0.00961,-7.389527784,0.261501554,13.59139668 01316290_DHBD, Cn1nc(C(C)(C)C)cc1Nc1c(N[C@H]2CN(Cc3ccccc3)C[C@@H]2c2ccccc2)c(=O)c(=O)c1=O,5,39.66533184,-0.28602,-0.03744,-7.783004628,-1.018794816,7.421072075 01316601_DHBD, Cn1nc(C(C)(C)C)cc1Nc1c(Nc2ccc(N3CCOCC3)cc2)c1=O,4,12.09570193,-0.25651,0.04351,-6.979996214,1.183968014,18.03717784 01316817_DHBD, Cn1nc(C(C)(C)C)cc1Nc1c(Nc2ccccc2NC(=O)c2cccc(N)c2)c1=O,4,17.74045572,-0.27992,0.02239,-7.617015088,0.609263246,15.26741683 01316840_DHBD, Cn1nc(C(C)(C)C)cc1Nc1c(Nc2ccccn2)c(=S)c1=S,3,20.28004547,-0.27715,-0.0261,-7.54163951,-0.71021754,8.90824489 01316898_DHBD, Cn1nc(C(C)(C)C)cc1Nc1c(Nc2nc[nH]n2)c(=O)c(=O)c1=O,5,54.76477892,-0.29303,-0.04131,-7.973756542,-1.124102934,6.913544844 01316961_DHBD, Cn1nc(C(C)(C)C)cc1Nc1c(Nc2nonc2CO)c1=O,4,23.45735192,-0.29719,0.00859,-8.086955966,0.233745926,13.45762981 01317339_DHBD, Cn1nc(NC(=S)N/C(=N/c2ccccc2)c2ccccc2)cc1C(C)(C)C,1,48.10325697,-0.27436,0.00413,-7.465719704,0.112383082,12.87272763 01317413_DHBD, Cn1nc(NC(=S)NC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc1C(C)(C)C,1,14.2031679,-0.29106,0.02702,-7.920150084,0.735252028,15.87461349 01317648_DHBD, Cn1nc(NC(=S)Nc2cccc(/N=N/c3cccc([N+](=O)[O-])c3)c2)cc1C(C)(C)C,1,36.67793776,-0.29102,-0.03555,-7.919061628,-0.96736527,7.668934211 01318807_DHBD, Cn1nc(Nc2c(N[C@@H](c3ccccc3)[C@@H](N)c3ccccc3)c(=S)c2=S)cc1C(C)(C)C,3,10.05045348,-0.26277,-0.0031,-7.150339578,-0.08435534,11.9245566 01318902_DHBD, Cn1nc(Nc2c(N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)c(=O)c2=O)cc1C(C)(C)C,2,11.24621234,-0.27294,0.02241,-7.427079516,0.609807474,15.27003971 01319150_DHBD, Cn1nc(Nc2c(Nc3ccc(Br)cc3)c(=O)c2=O)cc1C(C)(C)C,2,36.5693635,-0.27691,0.01018,-7.535108774,0.277012052,13.66614875 01319185_DHBD, Cn1nc(Nc2c(Nc3ccc(C(N)=O)cc3)c(=O)c(=O)c2=O)cc1C(C)(C)C,5,55.22603856,-0.28148,-0.04254,-7.659464872,-1.157572956,6.75223774 01319360_DHBD, Cn1nc(Nc2c(Nc3cccc4c3ncn4C)c2=O)cc1C(C)(C)C,4,21.97687017,-0.25329,0.03981,-6.892375506,1.083285834,17.55194509 01320088_DHBD, FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CNc1c(NCc2ccco2)c(=S)c1=S,3,17.00470436,-0.2826,-0.0151,-7.68994164,-0.41089214,10.35082875 01320315_DHBD, FC(F)(F)CNc1c(NCCC2=CCCCC2)c(=S)c1=S,3,5.355736724,-0.27812,-0.01116,-7.568034568,-0.303679224,10.86753606 01320423_DHBD, FC(F)(F)CNc1c(Nc2ncccn2)c(=S)c1=S,3,1.075477347,-0.2881,-0.03416,-7.83960434,-0.929541424,7.851224353 01320616_DHBD, FC(F)(F)Oc1ccc(Nc2c(NCc3ccc4ccc5cccc6ccc3c4c56)c(=S)c2=S)cc1,3,20.03552477,-0.28026,-0.02862,-7.626266964,-0.778790268,8.577762043 01320708_DHBD, FC(F)(F)c1cc(CNC(=S)NC2(C3CC3)CC2)cc(C(F)(F)F)c1,1,20.20561323,-0.29488,0.00436,-8.024097632,0.118641704,12.90289074 01320991_DHBD, FC(F)(F)c1cc(NC(=S)NC2CCCCC2)ccc1Br,1,36.34374771,-0.29892,0.01111,-8.134031688,0.302318654,13.78811266 01321055_DHBD, FC(F)(F)c1cc(NC(=S)NCCc2c[nH]c3ccccc23)ccc1Br,1,23.36061415,-0.29202,0.01016,-7.946273028,0.276467824,13.66352587 01321096_DHBD, FC(F)(F)c1cc(NC(=S)NCc2ccc(Br)cc2)cc(C(F)(F)F)c1,1,20.83261775,-0.30979,0.00063,-8.429819606,0.017143182,12.41372367 01321714_DHBD, FC(F)(F)c1cc(Nc2c(Nc3nnc(/C=C/c4ccccc4)s3)c(=S)c2=S)ccc1Cl,3,34.20320612,-0.28649,-0.04585,-7.795793986,-1.24764269,6.318151142 01321894_DHBD, FC(F)(F)c1ccc(-c2nnc(Nc3c(NCCc4cccs4)c(=S)c3=S)s2)cc1,3,25.37772757,-0.28684,-0.04498,-7.805317976,-1.223968772,6.432246411 01322639_DHBD, FC(F)(F)c1cnc(Oc2c(Cl)cc(NC(=S)Nc3nonc3/C=C/c3ccccc3)cc2Cl)c(Cl)c1,1,49.68694735,-0.3127,-0.02967,-8.50900478,-0.807362238,8.440060856 01322851_DHBD, FC(F)(F)c1nnc(NC(=S)Nc2ccc(Cl)cn2)s1,1,1.218604267,-0.32693,-0.02463,-8.896223002,-0.670216782,9.101026552 01322890_DHBD, FC(F)(F)c1nnc(NC(=S)Nc2nnc(-c3ccncc3)s2)s1,1,0.086805875,-0.32943,-0.04115,-8.964251502,-1.11974911,6.934527882 01322920_DHBD, FC(F)(F)c1nnc(Nc2c(NCCN3CCOCC3)c(=S)c2=S)s1,3,7.50370413,-0.29049,-0.04714,-7.904639586,-1.282745396,6.148975399 01322965_DHBD, FC(F)(F)c1nnc(Nc2c(Nc3cc(-c4ccccn4)cc(-c4ccccn4)c3)c(=S)c2=S)s1,3,44.3912095,-0.28871,-0.04137,-7.856203294,-1.125735618,6.905676205 01323154_DHBD, FC(F)C(F)(F)Oc1c(Cl)cc(NC(=S)Nc2nnc(-c3ccncc3)s2)cc1Cl,1,27.0939706,-0.31931,-0.02868,-8.688872134,-0.780422952,8.569893403 01323194_DHBD, FC(F)C(F)(F)Oc1c(Cl)cc(Nc2c(NCCc3ccc(Br)s3)c(=S)c2=S)cc1Cl,3,26.23539875,-0.28648,-0.03158,-7.795521872,-0.859336012,8.18957584 01323305_DHBD, F[C@@H](C(F)(F)F)C(F)(F)Oc1cc(Cl)c(NC(=S)NC2=NCCS2)cc1Cl,1,22.80932522,-0.30864,-0.00905,-8.398526496,-0.24626317,11.14424987 01323535_DHBD, F[C@@H](C(F)(F)F)C(F)(F)Oc1cc(Cl)c(Nc2c(Nc3cccc4cnccc34)c(=S)c2=S)cc1Cl,3,46.62252871,-0.28377,-0.03157,-7.721778978,-0.859063898,8.19088728 01323934_DHBD, Fc1c(F)c(F)c(CNC(=S)Nc2ccc(Br)cn2)c(F)c1F,1,32.493255,-0.29763,0.01003,-8.098928982,0.272930342,13.64647715 01323950_DHBD, Fc1c(F)c(F)c(CNC(=S)Nc2cccc3cccnc23)c(F)c1F,1,19.15533222,-0.28969,-0.01162,-7.882870466,-0.316196468,10.80720983 01324195_DHBD, Fc1c(F)c(F)c(NC(=S)Nc2c(F)c(F)c(F)c(F)c2F)c(F)c1F,1,58.18075532,-0.32125,-0.00273,-8.74166225,-0.074287122,11.97307987 01324601_DHBD, Fc1cc(F)c(Cl)c(Nc2c(NCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c(=S)c2=S)c1,3,12.3002239,-0.28771,-0.02761,-7.828991894,-0.751306754,8.71021747 01324815_DHBD, Fc1cc(F)c(F)c(NC(=S)Nc2ccccc2)c1F,1,55.11798194,-0.3026,0.00538,-8.23416964,0.146397332,13.03665761 01324828_DHBD, Fc1cc(F)c(F)c(NC(=S)Nc2nc(-c3ccc(Cl)c(Cl)c3Cl)c(-n3cncn3)s2)c1F,1,36.48322233,-0.31236,-0.0173,-8.499752904,-0.47075722,10.06231198 01324853_DHBD, Fc1cc(F)c(F)c(Nc2c(NC(c3ccccc3)(c3ccccc3)[C@@H]3CCCN3Cc3ccccc3)c(=S)c2=S)c1F,3,38.10464088,-0.27517,-0.01786,-7.487760938,-0.485995604,9.988871345 01324874_DHBD, Fc1cc(F)c(F)c(Nc2c(NCCN3CCOCC3)c(=S)c2=S)c1F,3,19.48877667,-0.28343,-0.03112,-7.712527102,-0.846818768,8.249902074 01325084_DHBD, Fc1cc(F)c(NC(=S)NCc2c(F)c(F)c(F)c(F)c2F)c(F)c1,1,46.8563094,-0.30484,0.02049,-8.295123176,0.557561586,15.01824326 01325242_DHBD, Fc1cc(F)c(NC(=S)Nc2ccccc2Nc2cccc3cccnc23)c(Br)c1,1,22.11374837,-0.28162,-0.0158,-7.663274468,-0.42994012,10.25902796 01325277_DHBD, Fc1cc(F)c(NC(=S)Nc2nccs2)c(F)c1,1,44.56555565,-0.29587,-0.00078,-8.051036918,-0.021224892,12.22881065 01326036_DHBD, Fc1cc(Nc2c(Nc3c(F)c(F)cc(F)c3F)c(=S)c2=S)c(F)c(F)c1F,3,51.39870602,-0.295,-0.03661,-8.027363,-0.996209354,7.529921584 01326427_DHBD, Fc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1Nc1c(Nc2ccc(Cl)c(C(F)(F)F)c2)c(=S)c1=S,3,37.89079879,-0.28022,-0.02665,-7.625178508,-0.72518381,8.836115697 01326473_DHBD, Fc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1Nc1c(Nc2nnc(-c3ccc(Cl)cc3Cl)s2)c(=S)c1=S,3,27.10728782,-0.28234,-0.03725,-7.682866676,-1.01362465,7.445989433 01326487_DHBD, Fc1ccc(C(=CNC(=S)NC(c2ccccc2)(c2ccccc2)c2ccccc2)c2ccc(F)cc2)cc1,1,11.18919748,-0.2733,0.0084,-7.43687562,0.22857576,13.43271245 01326640_DHBD, Fc1ccc(C(=CNc2c(NC(c3ccccc3)(c3ccccc3)[C@@H]3CCCN3Cc3ccccc3)c(=S)c2=S)c2ccc(F)cc2)cc1,3,23.19007444,-0.26206,-0.02206,-7.131019484,-0.600283484,9.438066599 01326748_DHBD, Fc1ccc(C(=CNc2c(Nc3ccc4cccnc4n3)c(=S)c2=S)c2ccc(F)cc2)cc1,3,30.09719537,-0.26606,-0.03069,-7.239865084,-0.835117866,8.306293989 01326911_DHBD, Fc1ccc(CNC(=S)Nc2ccccc2)cc1,1,36.77900707,-0.28927,0.02477,-7.871441678,0.674026378,15.57953952 01327521_DHBD, Fc1ccc(NC(=S)Nc2ncccn2)cc1Cl,1,55.58892338,-0.2967,0.00078,-8.07362238,0.021224892,12.43339527 01327571_DHBD, Fc1ccc(Nc2c(NC(c3ccccc3)(c3ccccc3)c3ccccc3)c(=S)c2=S)cc1Cl,3,21.31900977,-0.27378,-0.02031,-7.449937092,-0.552663534,9.667568577 01327628_DHBD, Fc1ccc(Nc2c(NCCN3CCCCC3)c(=S)c2=S)cc1,3,19.20343215,-0.2708,-0.01499,-7.36884712,-0.407898886,10.36525459 01327683_DHBD, Fc1ccc(Nc2c(NC[C@@H]3CCCO3)c(=S)c2=S)cc1Cl,3,31.90032498,-0.2742,-0.02105,-7.46136588,-0.57279997,9.570522026 01327752_DHBD, Fc1ccc(Nc2c(Nc3c(-c4ccccc4)cccc3-c3ccccc3)c(=S)c2=S)cc1Cl,3,47.15329276,-0.2718,-0.01793,-7.39605852,-0.487900402,9.979691266 01327779_DHBD, Fc1ccc(Nc2c(Nc3c4ccccc4nc4ccccc34)c(=S)c2=S)c(F)c1F,3,45.86058934,-0.28187,-0.05313,-7.670077318,-1.445741682,5.363422915 01327816_DHBD, Fc1ccc(Nc2c(Nc3cc[nH]n3)c(=S)c2=S)c(F)c1F,3,35.0510458,-0.27429,-0.01018,-7.463814906,-0.277012052,10.99605717 01328144_DHBD, Fc1cccc(F)c1Nc1c(NC(=S)c2ccccc2)c(=S)c1=S,3,58.56107313,-0.28178,-0.04265,-7.667628292,-1.16056621,6.737811901 01328694_DHBD, Fc1ccccc1-c1nnc(NC(=S)Nc2ccccc2-c2nc3ccccc3c3nc4ccccc4n23)s1,1,43.93371376,-0.28253,-0.01885,-7.688036842,-0.51293489,9.859038798 01328799_DHBD, Fc1ccccc1-c1nnc(Nc2c(Nc3c(F)cccc3F)c(=S)c2=S)s1,3,36.24297487,-0.28132,-0.03446,-7.655111048,-0.937704844,7.811881157 01328836_DHBD, Fc1ccccc1-c1nnc(Nc2c(Nc3cccc4cc[nH]c34)c(=S)c2=S)s1,3,34.38912447,-0.27947,-0.03374,-7.604769958,-0.918112636,7.906304828 01328838_DHBD, Fc1ccccc1-c1nnc(Nc2c(Nc3cccc4cnccc34)c(=S)c2=S)s1,3,39.1891131,-0.28068,-0.03233,-7.637695752,-0.879744562,8.09121785 01328862_DHBD, Fc1ccccc1-c1nnc(Nc2c(Nc3ncccn3)c(=S)c2=S)s1,3,61.5029474,-0.28997,-0.03528,-7.890489658,-0.960018192,7.704343087 01329103_DHBD, Fc1nc(F)c(F)c(Nc2c(Nc3ccc(Br)cc3)c(=S)c2=S)c1F,3,52.29592497,-0.29544,-0.04239,-8.039336016,-1.153491246,6.771909338 01329298_DHBD, N#CC(C#N)=C(C(=C(C#N)C#N)c1ccc(NC(=O)NS(=O)(=O)c2ccc(Cl)cc2)cc1)c1ccccc1,0,28.07362748,-0.32552,-0.08228,-8.857854928,-2.238953992,1.540575686 01329724_DHBD, N#CC(C#N)=C(C(=C(C#N)C#N)c1ccc(NC(=S)Nc2ccc(S(N)(=O)=O)cc2Br)cc1)c1ccccc1,1,49.49322908,-0.32263,-0.08453,-8.779213982,-2.300179642,1.245501715 01329726_DHBD, N#CC(C#N)=C(C(=C(C#N)C#N)c1ccc(NC(=S)Nc2ccc([N+](=O)[O-])cc2)cc1)c1ccccc1,1,50.39151756,-0.32547,-0.06933,-8.856494358,-1.886566362,3.238890321 01330562_DHBD, N#CC(C#N)=C(C(=C(C#N)C#N)c1ccc(Nc2c(NCCc3c[nH]c4ccccc34)c(=S)c2=S)cc1)c1ccccc1,3,44.87530757,-0.28205,-0.09272,-7.67497537,-2.523041008,0.171432459 01330690_DHBD, N#CC(C#N)=C(C(=C(C#N)C#N)c1ccc(Nc2c(NS(=O)(=O)C(F)(F)F)c(=S)c2=S)cc1)c1ccccc1,3,52.63520208,-0.32381,-0.07556,-8.811323434,-2.056093384,2.421863281 01330699_DHBD, N#CC(C#N)=C(C(=C(C#N)C#N)c1ccc(Nc2c(NS(=O)(=O)c3ccc(Cl)cc3)c2=O)cc1)c1ccccc1,4,19.07386586,-0.31633,-0.08668,-8.607782162,-2.358684152,0.963542142 01331192_DHBD, N#CC(C#N)=C(C(=C(C#N)C#N)c1ccc(Nc2c(Nc3cccc4cc(C(=O)Nc5ccccc5)[nH]c34)c(=O)c(=O)c2=O)cc1)c1ccccc1,5,53.87725204,-0.30071,-0.08759,-8.182740094,-2.383446526,0.844201114 01331233_DHBD, N#CC(C#N)=C(C(=C(C#N)C#N)c1ccc(Nc2c(Nc3ccccc3/N=C/c3ccc([N+](=O)[O-])cc3)c(=O)c2=O)cc1)c1ccccc1,2,83.40518056,-0.29648,-0.07603,-8.067635872,-2.068882742,2.360225607 01331467_DHBD, N#CC1=C(N)S[C@@H](C(=O)NC(=O)NC(=O)c2ccccc2Br)[C@@H]1c1cccs1,0,59.12599567,-0.30379,-0.00424,-8.266551206,-0.115376336,11.77505245 01331705_DHBD, N#CC1=C(N)S[C@@H](C(=O)NC(=O)Nc2ccccc2Nc2cccc3cccnc23)[C@@H]1c1cccs1,0,44.42468364,-0.28642,0.0027,-7.793889188,0.07347078,12.68519172 01331933_DHBD, N#CC1=C(N)S[C@@H](C(=O)NC(=S)Nc2cc(-c3ccccn3)cc(-c3ccccn3)c2)[C@@H]1c1cccs1,1,75.96069759,-0.29471,-0.02151,-8.019471694,-0.585317214,9.510195792 01331993_DHBD, N#CC1=C(N)S[C@@H](C(=O)NC(=S)Nc2ccc3oc(=O)ccc3c2)[C@@H]1c1cccs1,1,37.82601207,-0.30344,-0.02127,-8.257027216,-0.578786478,9.541670349 01332994_DHBD, N#CC1=C(N)S[C@@H](C(=O)Nc2c(N[C@@H](c3ccccc3)P(=O)(Oc3ccccc3)Oc3ccccc3)c2=O)[C@@H]1c1cccs1,4,102.600036,-0.30184,0.00965,-8.213488976,0.26259001,13.59664243 01333290_DHBD, N#CC1=C(N)S[C@@H](C(=O)Nc2c(Nc3ccc(Cl)c(C(F)(F)F)c3)c2=O)[C@@H]1c1cccs1,4,2.642614552,-0.30325,-0.00316,-8.25185705,-0.085988024,11.91668796 01333303_DHBD, N#CC1=C(N)S[C@@H](C(=O)Nc2c(Nc3ccc(Cl)cn3)c(=O)c(=O)c2=O)[C@@H]1c1cccs1,5,61.90402751,-0.31097,-0.06054,-8.461929058,-1.647378156,4.391645969 01333375_DHBD, N#CC1=C(N)S[C@@H](C(=O)Nc2c(Nc3ccc4c(c3)CC[C@@]43OC(=O)NC3=O)c(=O)c(=O)c2=O)[C@@H]1c1cccs1,5,65.4675352,-0.30408,-0.06041,-8.274442512,-1.643840674,4.408694688 01333667_DHBD, N#CC1=C(N)S[C@H](C(=O)NC(=O)NC(=O)C(Cl)(Cl)Cl)[C@H]1c1ccc(Cl)cc1,0,48.9809796,-0.30355,-0.01192,-8.26002047,-0.324359888,10.76786663 01333808_DHBD, N#CC1=C(N)S[C@H](C(=O)NC(=O)NS(=O)(=O)c2ncccc2OCC(F)(F)F)[C@H]1c1ccc(Cl)cc1,0,67.34763763,-0.30892,-0.01001,-8.406145688,-0.272386114,11.01835165 01334229_DHBD, N#CC1=C(N)S[C@H](C(=O)NC(=S)Nc2ccc(S(N)(=O)=O)cc2)[C@H]1c1ccc(Cl)cc1,1,55.85081322,-0.29615,-0.02439,-8.05865611,-0.663686046,9.132501109 01334443_DHBD, N#CC1=C(N)S[C@H](C(=O)NS(=O)(=O)NCc2ccc3oc(=O)ccc3c2)[C@H]1c1ccc(Cl)cc1,6,96.28987655,-0.3072,-0.02659,-8.35934208,-0.723551126,8.843984337 01335045_DHBD, N#CC1=C(N)S[C@H](C(=O)Nc2c(NCCO)c(=O)c(=O)c2=O)[C@H]1c1ccc(Cl)cc1,5,35.38803324,-0.30669,-0.05081,-8.345464266,-1.382611234,5.667676965 01335796_DHBD, N#CC1=C(N)S[C@H](C(=O)Nc2c(Nc3ccccc3SCc3ccccc3)c2=O)[C@H]1c1ccc(Cl)cc1,4,2.758057612,-0.29327,0.00601,-7.980287278,0.163540514,13.11927832 01336022_DHBD, N#CNC(=O)NCCO,0,27.78076803,-0.36067,0.05855,-9.814335638,1.59322747,20.00958341 01336167_DHBD, N#CNC(=O)Nc1ccc([N+](=O)[O-])cc1Cl,0,0.45448788,-0.34832,-0.04614,-9.478274848,-1.255533996,6.280119386 01336520_DHBD, N#CNC(=S)Nc1ccccc1/N=C/c1ccc([N+](=O)[O-])cc1[N+](=O)[O-],1,27.28810524,-0.31488,-0.08533,-8.568325632,-2.321948762,1.140586525 01336551_DHBD, N#CNC(=S)Nc1ncc[nH]1,1,2.295261978,-0.32262,0.00643,-8.778941868,0.174969302,13.1743588 01336773_DHBD, N#CNS(=O)(=O)Nc1cc(Cl)ccc1O,6,1.600899132,-0.31753,0.01058,-8.640435842,0.287896612,13.71860634 01337627_DHBD, N#CNc1c(Nc2c(-c3ccccc3)nc(-c3ccccc3)nc2-c2ccccc2)c(=S)c1=S,3,34.38650593,-0.28936,-0.03433,-7.873890704,-0.934167362,7.828929875 01338033_DHBD, N#CNc1c(Nc2ccccc2C(=O)Cc2cccc(Br)c2)c(=O)c(=O)c1=O,5,41.02946433,-0.31065,-0.06277,-8.45322141,-1.708059578,4.099194878 01338054_DHBD, N#CNc1c(Nc2ccccc2NS(=O)(=O)c2ccccc2)c(=O)c1=O,2,23.76123885,-0.30148,-0.0133,-8.203692872,-0.36191162,10.58688793 01338070_DHBD, N#CNc1c(Nc2cccnc2Cl)c(=O)c1=O,2,35.23687696,-0.32084,-0.01955,-8.730505576,-0.53198287,9.767238007 01338141_DHBD, N#CNc1c(Nc2nccs2)c(=O)c(=O)c1=O,5,48.57485284,-0.31801,-0.06179,-8.653497314,-1.681392406,4.227715985 01338267_DHBD, N#Cc1cc(NC(=O)NCC2CCCCC2)n(-c2c(Cl)cc(C(F)(F)F)cc2Cl)n1,0,19.06770775,-0.3437,-0.01185,-9.35255818,-0.32245509,10.77704671 01338528_DHBD, N#Cc1cc(NC(=S)NC(=O)Oc2ccccc2)n(-c2c(Cl)cc(C(F)(F)F)cc2Cl)n1,1,44.90456672,-0.32414,-0.03312,-8.820303196,-0.901241568,7.9876141 01338556_DHBD, N#Cc1cc(NC(=S)NC(=O)c2ccccc2F)n(-c2c(Cl)cc(C(F)(F)F)cc2Cl)n1,1,41.20455887,-0.31727,-0.03074,-8.633360878,-0.836478436,8.29973679 01338673_DHBD, N#Cc1cc(NC(=S)N[C@H]2CCCc3ccccc32)n(-c2c(Cl)cc(C(F)(F)F)cc2Cl)n1,1,8.286267569,-0.30485,-0.01846,-8.29539529,-0.502322444,9.910184953 01338692_DHBD, N#Cc1cc(NC(=S)Nc2c(F)cc(F)cc2Br)n(-c2c(Cl)cc(C(F)(F)F)cc2Cl)n1,1,48.13366003,-0.31857,-0.02798,-8.668735698,-0.761374972,8.661694194 01338813_DHBD, N#Cc1cc(NC(=S)Nc2nnc(-c3ccc(C(F)(F)F)cc3)s2)n(-c2c(Cl)cc(C(F)(F)F)cc2Cl)n1,1,27.05044858,-0.31909,-0.03995,-8.682885626,-1.08709543,7.091900667 01338915_DHBD, N#Cc1cc(NS(=O)(=O)NCCCN2CCOCC2)n(-c2c(Cl)cc(C(F)(F)F)cc2Cl)n1,6,40.13697168,-0.30022,-0.015,-8.169406508,-0.408171,10.36394315 01338986_DHBD, N#Cc1cc(NS(=O)(=O)N[C@@H]2c3ccccc3C[C@H]2OC(=O)CCl)n(-c2c(Cl)cc(C(F)(F)F)cc2Cl)n1,6,53.34987118,-0.34304,-0.01661,-9.334598656,-0.451981354,10.15280133 01339271_DHBD, N#Cc1cc(Nc2c(NC(=O)c3ccc(-c4ccc(Cl)cc4C(F)(F)F)o3)c(=O)c2=O)n(-c2c(Cl)cc(C(F)(F)F)cc2Cl)n1,2,50.60450939,-0.31835,-0.04245,-8.66274919,-1.15512393,6.764040699 01339504_DHBD, N#Cc1cc(Nc2c(NCCCCc3c[nH]cn3)c(=S)c2=S)n(-c2c(Cl)cc(C(F)(F)F)cc2Cl)n1,3,20.01941063,-0.28829,-0.02905,-7.844774506,-0.79049117,8.521370128 01339827_DHBD, N#Cc1cc(Nc2c(N[C@H]3CN(Cc4ccccc4)C[C@@H]3c3ccccc3)c(=O)c2=O)n(-c2c(Cl)cc(C(F)(F)F)cc2Cl)n1,2,9.587557368,-0.29816,-0.0321,-8.113351024,-0.87348594,8.121380967 01340180_DHBD, N#Cc1cc(Nc2c(Nc3cccc(CO)c3)c(=S)c2=S)n(-c2c(Cl)cc(C(F)(F)F)cc2Cl)n1,3,24.94653519,-0.29084,-0.03527,-7.914163576,-0.959746078,7.705654527 01340192_DHBD, N#Cc1cc(Nc2c(Nc3cccc(N)n3)c(=S)c2=S)n(-c2c(Cl)cc(C(F)(F)F)cc2Cl)n1,3,40.08651096,-0.28491,-0.03297,-7.752799974,-0.897159858,8.007285698 01340301_DHBD, N#Cc1cc(Nc2c(Nc3ccccn3)c2=O)n(-c2c(Cl)cc(C(F)(F)F)cc2Cl)n1,4,3.34345966,-0.29339,-0.02758,-7.983552646,-0.750490412,8.714151789 01340775_DHBD, N#Cc1ccc(NC(=S)NC(=O)c2ccc(Cl)cc2)cc1,1,55.37133351,-0.31698,-0.03057,-8.625469572,-0.831852498,8.322031267 01340793_DHBD, N#Cc1ccc(NC(=S)NC(=O)c2ccco2)cc1,1,51.55790224,-0.30769,-0.0251,-8.372675666,-0.68300614,9.039388878 01340997_DHBD, N#Cc1ccc(NC(=S)Nc2cccc(C#Cc3ccccc3)n2)cc1,1,41.93247517,-0.29857,-0.01621,-8.124507698,-0.441096794,10.20525892 01341116_DHBD, N#Cc1ccc(NS(=O)(=O)NC(=S)c2ccccc2)cc1,6,45.32059895,-0.31216,-0.02878,-8.494310624,-0.783144092,8.556779005 01341301_DHBD, N#Cc1ccc(NS(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2Br)cc1,6,8.380257328,-0.32791,-0.02126,-8.922890174,-0.578514364,9.542981789 01342055_DHBD, N#Cc1ccc(Nc2c(N[C@H]3CCCc4ccccc43)c(=O)c2=O)cc1,2,42.2322609,-0.29328,-0.01316,-7.980559392,-0.358102024,10.60524809 01342176_DHBD, N#Cc1ccc(Nc2c(Nc3cc(Cl)c(F)c(Cl)c3F)c(=S)c2=S)cc1,3,40.62161088,-0.29182,-0.04025,-7.940830748,-1.09525885,7.052557471 01342298_DHBD, N#Cc1ccc(Nc2c(Nc3ccc(Cl)cn3)c(=O)c(=O)c2=O)cc1,5,72.06943412,-0.30217,-0.056,-8.222468738,-1.5238384,4.987039671 01342367_DHBD, N#Cc1ccc(Nc2c(Nc3ccc([N+](=O)[O-])cn3)c(=O)c2=O)cc1,2,42.71146279,-0.30895,-0.05073,-8.40696203,-1.380434322,5.678168484 01342422_DHBD, N#Cc1ccc(Nc2c(Nc3cccc(Cl)c3Cl)c(=O)c(=O)c2=O)cc1,5,59.693493,-0.30319,-0.06145,-8.250224366,-1.67214053,4.272304941 01342655_DHBD, N#Cc1ccc(Nc2c(Nc3nonc3CO)c(=O)c2=O)cc1,2,68.46122986,-0.31145,-0.02309,-8.47499053,-0.628311226,9.302988292 01343086_DHBD, NC(=O)CCCNC(=S)NCCc1ccccc1,1,3.014531238,-0.30363,0.03884,-8.262197382,1.056890776,17.42473542 01343226_DHBD, NC(=O)CCCNC(=S)Nc1ccc2cccnc2n1,1,37.44681238,-0.29043,-0.01881,-7.903006902,-0.511846434,9.864284558 01343287_DHBD, NC(=O)CCCNC(=S)Nc1nnc(C(F)(F)F)s1,1,5.335384828,-0.33003,-0.01238,-8.980578342,-0.336877132,10.7075404 01344548_DHBD, NC(=O)CCCNc1c(Nc2ccc(N=O)cn2)c1=O,4,10.26525154,-0.29014,-0.04991,-7.895115596,-1.358120974,5.785706554 01344730_DHBD, NC(=O)CCCNc1c(Nc2ccccc2C(=O)NCCN2C(=O)c3cccc4cccc(c34)C2=O)c(=O)c1=O,2,10.28399394,-0.27459,-0.0475,-7.471978326,-1.2925415,6.101763563 01344819_DHBD, NC(=O)CCCNc1c(Nc2ncc([N+](=O)[O-])s2)c(=S)c1=S,3,28.27031046,-0.29102,-0.05483,-7.919061628,-1.492001062,5.140478136 01345053_DHBD, NC(=O)CCNC(=O)N[PH](c1ccccc1)(c1ccccc1)c1ccccc1,0,16.03895481,-0.31121,0.02111,-8.468459794,0.574432654,15.09955253 01345293_DHBD, NC(=O)CCNC(=S)NCCO,1,10.85393878,-0.30804,0.0469,-8.382199656,1.27621466,18.48175596 01345402_DHBD, NC(=O)CCNC(=S)Nc1cc[nH]n1,1,24.59366496,-0.28673,0.05145,-7.802324722,1.40002653,19.0784611 01345669_DHBD, NC(=O)CCNS(=O)(=O)N[C@@H]1c2ccccc2C[C@@H]1O,6,7.637947613,-0.33086,0.03372,-9.003163804,0.917568408,16.75327821 01345763_DHBD, NC(=O)CCNS(=O)(=O)Nc1cccc(B(O)O)c1,6,34.36842299,-0.30913,0.02638,-8.411860082,0.717836732,15.79068134 01346311_DHBD, NC(=O)CCNc1c(NC[C@@H]2CCCO2)c(=S)c1=S,3,22.49772964,-0.27928,-0.01597,-7.599599792,-0.434566058,10.23673348 01346577_DHBD, NC(=O)CCNc1c(Nc2c(F)cc(O)cc2F)c(=O)c(=O)c1=O,5,51.99408215,-0.29477,-0.04577,-8.021104378,-1.245465778,6.328642661 01346638_DHBD, NC(=O)CCNc1c(Nc2cc(F)c(F)c(F)c2F)c(=O)c1=O,2,38.25760638,-0.28996,0.00908,-7.890217544,0.247079512,13.52189036 01347227_DHBD, NC(=O)CNC(=O)NS(=O)(=O)c1ccc(Cl)cc1,0,48.92362196,-0.33849,-0.01005,-9.210786786,-0.27347457,11.01310589 01347417_DHBD, NC(=O)CNC(=S)NC(=O)CCc1ccccc1,1,26.65219065,-0.29579,0.01771,-8.048860006,0.481913894,14.65366297 01347418_DHBD, NC(=O)CNC(=S)NC(=O)CCl,1,33.16766944,-0.29723,0.01729,-8.088044422,0.470485106,14.5985825 01347907_DHBD, NC(=O)CNS(=O)(=O)Nc1c(F)cccc1F,6,10.53593288,-0.33465,0.02323,-9.10629501,0.632120822,15.37757778 01349026_DHBD, NC(=O)CNc1c(Nc2ccc3cccnc3c2O)c(=O)c(=O)c1=O,5,40.49630595,-0.27208,-0.03677,-7.403677712,-1.000563178,7.508938546 01349077_DHBD, NC(=O)CNc1c(Nc2cccc3cc[nH]c23)c1=O,4,21.54253723,-0.26031,0.04562,-7.083399534,1.241384068,18.31389166 01349084_DHBD, NC(=O)CNc1c(Nc2cccc3cnccc23)c(=S)c1=S,3,10.0657317,-0.28563,-0.03159,-7.772392182,-0.859608126,8.1882644 01349378_DHBD, NC(=O)[C@H](Cc1ccccc1)NC(=O)NCCC1=CCCCC1,0,26.78618358,-0.30911,0.04069,-8.411315854,1.107231866,17.6673518 01349436_DHBD, NC(=O)[C@H](Cc1ccccc1)NC(=O)N[C@@H](CO)Cc1ccccc1,0,1.379212856,-0.3143,0.04533,-8.55254302,1.233492762,18.2758599 01349448_DHBD, NC(=O)[C@H](Cc1ccccc1)NC(=O)N[C@@H]1CCCC[C@H]1NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,0,29.66533237,-0.32898,-0.01184,-8.952006372,-0.322182976,10.77835815 01349923_DHBD, NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)NC(=O)C(=O)C=O,6,11.02503087,-0.33638,-0.05782,-9.153370732,-1.573363148,4.748357615 01350169_DHBD, NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)Nc1cccc(/N=N/c2cc(C(=O)N3CCCC3)cc(C(=O)N3CCCC3)c2)c1,6,19.27479173,-0.30677,-0.02651,-8.347641178,-0.721374214,8.854475856 01350300_DHBD, NC(=O)[C@H](Cc1ccccc1)Nc1c(NC(=O)COc2ccc(Cl)cc2Cl)c1=O,4,4.463852793,-0.29944,0.01316,-8.148181616,0.358102024,14.05695783 01350661_DHBD, NC(=O)[C@H](Cc1ccccc1)Nc1c(NCCc2ccc(O)cc2)c(=O)c(=O)c1=O,5,30.24923823,-0.28579,-0.02667,-7.776746006,-0.725728038,8.833492818 01350719_DHBD, NC(=O)[C@H](Cc1ccccc1)Nc1c(NC[C@]23C[C@H]4C[C@H](C[C@H](C4)C2)C3)c(=S)c1=S,3,5.12123477,-0.2653,-0.00277,-7.21918442,-0.075375578,11.96783411 01350963_DHBD, NC(=O)[C@H](Cc1ccccc1)Nc1c(Nc2c(F)c(F)cc(F)c2F)c(=S)c1=S,3,23.08598377,-0.28493,-0.03251,-7.753344202,-0.884642614,8.067611932 01351701_DHBD, NC(=O)c1ccc(NC(=O)Nc2ccc(C(=O)O)cc2)cc1,0,24.89745564,-0.30981,-0.00182,-8.430363834,-0.049524748,12.0924209 01351894_DHBD, NC(=O)c1ccc(NC(=S)NCCN2CCN/C2=N\C(=O)c2ccc(Cl)cc2)cc1,1,20.401416,-0.29423,-0.00863,-8.006410222,-0.234834382,11.19933035 01352084_DHBD, NC(=O)c1ccc(NC(=S)Nc2cccnc2Cl)cc1,1,46.32835834,-0.30829,-0.00932,-8.389002506,-0.253610248,11.108841 01352730_DHBD, NC(=O)c1ccc(Nc2c(NC=Cc3ccccc3)c2=O)cc1,4,37.86519757,-0.27056,0.00386,-7.362316384,0.105036004,12.83731875 01353082_DHBD, NC(=O)c1ccc(Nc2c(N[C@H](Cc3ccccc3)C(=O)O)c2=O)cc1,4,12.32425361,-0.28525,0.01747,-7.76205185,0.475383158,14.62218842 01353289_DHBD, NC(=O)c1ccc(Nc2c(Nc3ccc(C(=O)O)c(O)c3)c(=S)c2=S)cc1,3,43.04642027,-0.28405,-0.03708,-7.72939817,-1.008998712,7.46828391 01353325_DHBD, NC(=O)c1ccc(Nc2c(Nc3ccc(Cl)cn3)c(=S)c2=S)cc1,3,46.88616007,-0.28141,-0.02889,-7.657560074,-0.786137346,8.542353166 01353398_DHBD, NC(=O)c1ccc(Nc2c(Nc3ccc4c(c3)CC[C@@]43OC(=O)NC3=O)c2=O)cc1,4,0.530407676,-0.28285,0.00988,-7.69674449,0.268848632,13.62680555 01353458_DHBD, NC(=O)c1ccc(Nc2c(Nc3cccc(N)n3)c2=O)cc1,4,0.411978536,-0.27542,0.01619,-7.494563788,0.440552566,14.45432411 01353667_DHBD, NC(=O)c1ccc(Nc2c(Nc3nncs3)c(=O)c(=O)c2=O)cc1,5,67.86217837,-0.30147,-0.05284,-8.203420758,-1.437850376,5.401454671 01353704_DHBD, NCCNC(=O)NC(=O)Nc1ccccc1,0,26.53668849,-0.3079,0.03488,-8.37839006,0.949133632,16.90540523 01353849_DHBD, NCCNC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O,0,35.94951476,-0.27894,0.04336,-7.590347916,1.179886304,18.01750625 01353867_DHBD, NCCNC(=O)Nc1c(Cl)cccc1Cl,0,52.80126097,-0.31795,0.03294,-8.65186463,0.896343516,16.6509859 01353881_DHBD, NCCNC(=O)Nc1cc(Cl)c(F)c(Cl)c1F,0,24.6025235,-0.31088,0.02329,-8.459480032,0.633753506,15.38544642 01353939_DHBD, NCCNC(=O)Nc1cccc(B(O)O)c1,0,27.25410807,-0.29533,0.03062,-8.036342762,0.833213068,16.34673185 01354197_DHBD, NCCNC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1,1,40.6259942,-0.30642,0.00512,-8.338117188,0.139322368,13.00256017 01354242_DHBD, NCCNC(=S)Nc1ccc(S(N)(=O)=O)cc1Br,1,30.90069025,-0.30751,-0.00456,-8.367777614,-0.124083984,11.73308638 01354403_DHBD, NCCNS(=O)(=O)NCCC(=O)O,6,15.8889877,-0.32554,0.05381,-8.858399156,1.464245434,19.38796091 01354407_DHBD, NCCNS(=O)(=O)NCCCC(N)=O,6,72.84668672,-0.33584,0.08981,-9.138676576,2.443855834,24.10914445 01354491_DHBD, NCCNS(=O)(=O)N[C@H]1OC[C@@H](O)[C@H](O)[C@H]1O,6,75.30157424,-0.34092,0.07448,-9.276910488,2.026705072,22.09870713 01354569_DHBD, NCCNS(=O)(=O)Nc1ccc2ccccc2c1-c1c(P(c2ccccc2)c2ccccc2)ccc2ccccc12,6,73.82961948,-0.28124,-0.00181,-7.652934136,-0.049252634,12.09373234 01354625_DHBD, NCCNS(=O)(=O)Nc1ncccn1,6,56.5538549,-0.327,0.00958,-8.8981278,0.260685212,13.58746236 01354868_DHBD, NCCNc1c(NC(=O)c2ccoc2)c1=O,4,17.0761942,-0.28986,0.02063,-7.887496404,0.561371182,15.03660342 01355567_DHBD, NCCNc1c(Nc2ccc(I)cc2)c(=S)c1=S,3,18.70819676,-0.2712,-0.01711,-7.37973168,-0.465587054,10.08722934 01355601_DHBD, NCCNc1c(Nc2ccc(S(N)(=O)=O)cc2Br)c(=O)c(=O)c1=O,5,50.05623787,-0.30242,-0.04984,-8.229271588,-1.356216176,5.794886633 01355641_DHBD, NCCNc1c(Nc2ccc3cccnc3c2O)c(=O)c(=O)c1=O,5,46.42594865,-0.27071,-0.02376,-7.366398094,-0.646542864,9.215121821 01355709_DHBD, NCCNc1c(Nc2ccccc2-c2ccccc2)c(=O)c(=O)c1=O,5,39.07328,-0.27346,-0.03069,-7.441229444,-0.835117866,8.306293989 01355759_DHBD, NCCNc1c(Nc2ccccc2C(=O)Cc2cccc(Br)c2)c(=S)c1=S,3,45.61217859,-0.27941,-0.03581,-7.603137274,-0.974440234,7.634836774 01355793_DHBD, NCCNc1c(Nc2cccnc2Cl)c(=O)c(=O)c1=O,5,40.07628853,-0.29384,-0.03766,-7.995797776,-1.024781324,7.392220398 01356022_DHBD, NS(=O)(=O)c1c(Cl)ccc(NC(=O)NCN2CCOCC2)c1O,0,21.19382448,-0.30093,0.00784,-8.188726602,0.213337376,13.35927182 01356507_DHBD, NS(=O)(=O)c1c(Cl)ccc(NC(=S)Nc2nnc(/C=C/c3ccccc3)s2)c1O,1,4.932613409,-0.29568,-0.0323,-8.045866752,-0.87892822,8.095152169 01356766_DHBD, NS(=O)(=O)c1c(Cl)ccc(NS(=O)(=O)Nc2ccccc2)c1O,6,34.57261704,-0.3087,0.00413,-8.40015918,0.112383082,12.87272763 01357235_DHBD, NS(=O)(=O)c1c(Cl)ccc(Nc2c(NCCc3ccc(Br)s3)c(=O)c(=O)c2=O)c1O,5,44.30318836,-0.28911,-0.04775,-7.867087854,-1.29934435,6.068977566 01357278_DHBD, NS(=O)(=O)c1c(Cl)ccc(Nc2c(NC[C@@H](O)c3ccccc3)c2=O)c1O,4,28.59777696,-0.28289,-0.00152,-7.697832946,-0.041361328,12.1317641 01357662_DHBD, NS(=O)(=O)c1c(Cl)ccc(Nc2c(Nc3ccc(C(=O)O)cc3)c2=O)c1O,4,0.30801456,-0.2832,-0.00254,-7.70626848,-0.069116956,11.99799723 01357799_DHBD, NS(=O)(=O)c1c(Cl)ccc(Nc2c(Nc3cccc(CO)c3)c(=O)c(=O)c2=O)c1O,5,57.11109285,-0.28606,-0.04691,-7.784093084,-1.276486774,6.179138516 01357910_DHBD, NS(=O)(=O)c1c(Cl)ccc(Nc2c(Nc3ccccn3)c2=O)c1O,4,42.70341912,-0.27401,0.00329,-7.456195714,0.089525506,12.76256668 01357953_DHBD, NS(=O)(=O)c1c(Cl)ccc(Nc2c(Nc3nc4ccccc4[nH]3)c(=S)c2=S)c1O,3,10.82064023,-0.27773,-0.04401,-7.557422122,-1.197573714,6.559456079 01358424_DHBD, NS(=O)(=O)c1ccc(NC(=O)Nc2cc3cccnc3c3ncccc23)cc1,0,3.44982202,-0.29824,-0.01289,-8.115527936,-0.350754946,10.64065696 01358550_DHBD, NS(=O)(=O)c1ccc(NC(=O)Nc2ccccc2B(F)F)c(Br)c1,0,21.59744898,-0.31595,-0.01042,-8.59744183,-0.283542788,10.96458261 01358638_DHBD, NS(=O)(=O)c1ccc(NC(=S)NC(=O)C(Cl)(Cl)Cl)c(Br)c1,1,50.44812095,-0.31999,-0.02969,-8.707375886,-0.807906466,8.437437976 01358758_DHBD, NS(=O)(=O)c1ccc(NC(=S)NC(c2ccccc2)(c2ccccc2)[C@@H]2CCCN2Cc2ccccc2)c(Br)c1,1,37.99662666,-0.28155,0.00814,-7.66136967,0.221500796,13.39861501 01359230_DHBD, NS(=O)(=O)c1ccc(NC(=S)Nc2nncs2)cc1,1,28.24204253,-0.31923,-0.01561,-8.686695222,-0.424769954,10.28394532 01359496_DHBD, NS(=O)(=O)c1ccc(NS(=O)(=O)NCc2ccc3ccc4cccc5ccc2c3c45)cc1,6,18.4939733,-0.2794,-0.02411,-7.60286516,-0.656066854,9.169221425 01359548_DHBD, NS(=O)(=O)c1ccc(NS(=O)(=O)N[C@@H]2c3ccccc3C[C@H]2OC(=O)CCl)cc1,6,14.12256342,-0.33023,0.00278,-8.986020622,0.075647692,12.69568324 01359900_DHBD, NS(=O)(=O)c1ccc(Nc2c(NC(=O)C3=CCCC3)c(=O)c(=O)c2=O)c(Br)c1,5,61.30445154,-0.3147,-0.05939,-8.56342758,-1.616085046,4.542461555 01360475_DHBD, NS(=O)(=O)c1ccc(Nc2c(NCC(=O)O)c2=O)cc1,4,7.337477392,-0.28945,0.01905,-7.87633973,0.51837717,14.82939592 01360906_DHBD, NS(=O)(=O)c1ccc(Nc2c(NCc3ccccc3[N+](=O)[O-])c2=O)c(Br)c1,4,21.16400714,-0.2903,-0.03643,-7.89946942,-0.991311302,7.553527502 01361474_DHBD, NS(=O)(=O)c1ccc(Nc2c(Nc3ccc(-c4ccc(I)cc4)cc3)c2=O)c(Br)c1,4,68.17514409,-0.28676,-0.00696,-7.803141064,-0.189391344,11.41834081 01361644_DHBD, NS(=O)(=O)c1ccc(Nc2c(Nc3ccc(N=O)cn3)c(=O)c(=O)c2=O)c(Br)c1,5,60.40558314,-0.31565,-0.07689,-8.58927841,-2.092284546,2.247441778 01362039_DHBD, NS(=O)(=O)c1ccc(Nc2c(Nc3ccccc3SCc3ccccc3)c2=O)cc1,4,33.80532785,-0.27694,0.01664,-7.535925116,0.452797696,14.51333891 01362044_DHBD, NS(=O)(=O)c1ccc(Nc2c(Nc3ccccn3)c(=S)c2=S)c(Br)c1,3,51.6883361,-0.28531,-0.03261,-7.763684534,-0.887363754,8.054497533 01362248_DHBD, NS(=O)(=O)c1ccc(Nc2c(Nc3nonc3-c3ccc(Cl)cc3)c(=O)c(=O)c2=O)c(Br)c1,5,63.95214692,-0.31666,-0.05549,-8.616761924,-1.509960586,5.053923105 01362279_DHBD, N[C@@H](c1ccccc1)[C@@H](NC(=O)NC(=O)C1=CCCC1)c1ccccc1,0,30.20488859,-0.31279,0.01483,-8.511453806,0.403545062,14.27596829 01362454_DHBD, N[C@@H](c1ccccc1)[C@@H](NC(=O)Nc1c(F)c(F)nc(F)c1F)c1ccccc1,0,52.41382653,-0.32349,0.01636,-8.802615786,0.445178504,14.47661859 01362553_DHBD, N[C@@H](c1ccccc1)[C@@H](NC(=O)Nc1cccs1)c1ccccc1,0,26.2449257,-0.28015,0.04383,-7.62327371,1.192675662,18.07914392 01362981_DHBD, N[C@@H](c1ccccc1)[C@@H](NS(=O)(=O)NCCN(Cc1ccccn1)Cc1ccccn1)c1ccccc1,6,74.09696442,-0.30442,0.01942,-8.283694388,0.528445388,14.87791919 01363042_DHBD, N[C@@H](c1ccccc1)[C@@H](NS(=O)(=O)N[C@@H]1CCCC[C@H]1P(c1ccccc1)c1ccccc1)c1ccccc1,6,74.7665494,-0.2949,0.02572,-8.02464186,0.699877208,15.70412631 01363204_DHBD, N[C@@H](c1ccccc1)[C@@H](Nc1c(NC(=O)/C=C/c2ccccc2)c(=O)c(=O)c1=O)c1ccccc1,5,76.74151071,-0.29811,-0.04771,-8.111990454,-1.298255894,6.074223326 01363651_DHBD, N[C@@H](c1ccccc1)[C@@H](Nc1c(NCN2CCOCC2)c1=O)c1ccccc1,4,48.13731494,-0.27543,0.03648,-7.494835902,0.992671872,17.11523561 01363899_DHBD, N[C@@H](c1ccccc1)[C@@H](Nc1c(Nc2c(-c3ccccc3)cccc2-c2ccccc2)c1=O)c1ccccc1,4,19.33173324,-0.27155,0.0171,-7.38925567,0.46531494,14.57366514 01364358_DHBD, N[C@@H](c1ccccc1)[C@@H](Nc1c(Nc2nc3ccccc3[nH]2)c(=S)c1=S)c1ccccc1,3,34.33685203,-0.27008,-0.01464,-7.349254912,-0.398374896,10.41115498 01364395_DHBD, N[C@@H](c1ccccc1)[C@@H](Nc1c(Nc2nnc(-c3ccc(Cl)cc3Cl)s2)c1=O)c1ccccc1,4,12.32328224,-0.2807,-0.01204,-7.63823998,-0.327625256,10.75212935 01364560_DHBD, N[C@@H]1CCCC[C@H]1NC(=O)NCc1ccccc1[N+](=O)[O-],0,12.6445959,-0.3172,-0.0145,-8.63145608,-0.3945653,10.42951514 01364643_DHBD, N[C@@H]1CCCC[C@H]1NC(=O)Nc1ccc(CCO)cc1,0,21.05361646,-0.28861,0.05397,-7.853482154,1.468599258,19.40894395 01364743_DHBD, N[C@@H]1CCCC[C@H]1NC(=S)NC(=O)C1CCCCC1,1,51.21693457,-0.29571,0.01978,-8.046683094,0.538241492,14.92513103 01364843_DHBD, N[C@@H]1CCCC[C@H]1NC(=S)NCCc1ccccc1Cl,1,17.36895091,-0.27983,0.03689,-7.614566062,1.003828546,17.16900465 01364894_DHBD, N[C@@H]1CCCC[C@H]1NC(=S)N[C@H](Cc1ccccc1)C(=O)O,1,20.48040959,-0.28997,0.0487,-7.890489658,1.32519518,18.71781514 01365024_DHBD, N[C@@H]1CCCC[C@H]1NC(=S)Nc1nc[nH]n1,1,48.41308664,-0.27755,0.04806,-7.55252407,1.307779884,18.63388299 01365054_DHBD, N[C@@H]1CCCC[C@H]1NS(=O)(=O)NC(=O)CCl,6,3.822928654,-0.32677,0.05326,-8.891869178,1.449279164,19.31583172 01365161_DHBD, N[C@@H]1CCCC[C@H]1NS(=O)(=O)NC[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2,6,95.76548605,-0.325,0.08229,-8.843705,2.239226106,23.12294167 01365647_DHBD, N[C@@H]1CCCC[C@H]1Nc1c(NC=Cc2ccccc2)c(=O)c1=O,2,12.44178531,-0.27372,0.0056,-7.448304408,0.15238384,13.06550929 01366135_DHBD, N[C@@H]1CCCC[C@H]1Nc1c(Nc2cc(Cl)ccc2O)c(=O)c1=O,2,29.57020456,-0.28714,0.00434,-7.813481396,0.118097476,12.90026786 01366488_DHBD, N[C@@H]1CCCC[C@H]1Nc1c(Nc2nc(=O)n(Cc3ccccc3)c(=O)[nH]2)c(=S)c1=S,3,55.88924455,-0.30466,-0.04754,-8.290225124,-1.293629956,6.096517804 01366798_DHBD, N[C@H](c1ccccc1)[C@H](NC(=O)Nc1ccc(O)cc1)c1ccccc1,0,24.26053059,-0.27677,0.03993,-7.531299178,1.086551202,17.56768237 01367012_DHBD, N[C@H](c1ccccc1)[C@H](NC(=S)NS(=O)(=O)c1ccc(Cl)cc1)c1ccccc1,1,11.52006275,-0.30335,-0.00137,-8.25457819,-0.037279618,12.1514357 01367140_DHBD, N[C@H](c1ccccc1)[C@H](NC(=S)Nc1ccccc1B(F)F)c1ccccc1,1,10.49065858,-0.30548,0.01802,-8.312538472,0.490349428,14.69431761 01367143_DHBD, N[C@H](c1ccccc1)[C@H](NC(=S)Nc1ccccc1C#Cc1ccccc1B(O)O)c1ccccc1,1,22.62884968,-0.27855,-0.00855,-7.57973547,-0.23265747,11.20982187 01367306_DHBD, N[C@H](c1ccccc1)[C@H](NS(=O)(=O)NCc1ccc(Cl)cc1)c1ccccc1,6,89.20413232,-0.32107,0.02665,-8.736764198,0.72518381,15.82609022 01367365_DHBD, N[C@H](c1ccccc1)[C@H](NS(=O)(=O)Nc1c2ccccc2nc2ccccc12)c1ccccc1,6,39.39130525,-0.28598,-0.03382,-7.781916172,-0.920289548,7.895813309 01367773_DHBD, N[C@H](c1ccccc1)[C@H](Nc1c(NC2c3ccccc3C=Cc3ccccc32)c(=O)c(=O)c1=O)c1ccccc1,5,28.42547553,-0.28425,-0.01816,-7.73484045,-0.494159024,9.949528149 01367884_DHBD, N[C@H](c1ccccc1)[C@H](Nc1c(NCCOP2N(c3ccccc3)CCN2c2ccccc2)c1=O)c1ccccc1,4,13.21981102,-0.26897,0.03548,-7.319050258,0.965460472,16.98409163 01368055_DHBD, N[C@H](c1ccccc1)[C@H](Nc1c(N[C@@H](CO)Cc2ccccc2)c(=S)c1=S)c1ccccc1,3,16.71069943,-0.27782,-0.0184,-7.559871148,-0.50068976,9.918053592 01368630_DHBD, N[C@H](c1ccccc1)[C@H](Nc1c(Nc2nc3c(Cl)cccc3s2)c(=O)c1=O)c1ccccc1,2,16.04574402,-0.28485,-0.00769,-7.75116729,-0.209255666,11.3226057 01369496_DHBD, N[C@H]1CCCC[C@H]1NS(=O)(=O)Nc1c(Cl)cc(Cl)cc1Cl,6,33.797074,-0.32897,0.0057,-8.951734258,0.15510498,13.07862369 01369692_DHBD, N[C@H]1CCCC[C@H]1Nc1c(NC(=O)COc2ccc(Cl)cc2Cl)c(=S)c1=S,3,39.59635488,-0.28508,-0.03135,-7.757425912,-0.85307739,8.219738957 01369810_DHBD, N[C@H]1CCCC[C@H]1Nc1c(NC(=O)c2cccc(Oc3ccc(C(F)(F)F)cc3Cl)c2)c(=O)c(=O)c1=O,5,66.33969648,-0.30505,-0.04843,-8.30083757,-1.317848102,5.979799655 01369825_DHBD, N[C@H]1CCCC[C@H]1Nc1c(NC(=O)c2ccccc2)c1=O,4,2.31437362,-0.29356,0.00169,-7.988178584,0.045987266,12.5527363 01370215_DHBD, N[C@H]1CCCC[C@H]1Nc1c(N[C@@H](c2ccccc2)P(=O)(Oc2ccccc2)Oc2ccccc2)c(=O)c1=O,2,20.8870921,-0.28017,0.03513,-7.623817938,0.955936482,16.93819123 01371040_DHBD, Nc1cccc(C(=O)Nc2ccccc2NC(=O)Nc2c(F)cccc2F)c1,0,27.28694992,-0.29043,0.00505,-7.903006902,0.13741757,12.99338009 01371052_DHBD, Nc1cccc(C(=O)Nc2ccccc2NC(=O)Nc2cc(Cl)ccc2Cl)c1,0,8.011120975,-0.2854,0.0179,-7.76613356,0.48708406,14.67858033 01371202_DHBD, Nc1cccc(C(=O)Nc2ccccc2NC(=S)NC(=O)c2ccc(CCl)cc2)c1,1,23.60880075,-0.28025,-0.00617,-7.62599485,-0.167894338,11.52194456 01371346_DHBD, Nc1cccc(C(=O)Nc2ccccc2NC(=S)Nc2c(F)c(F)c(F)c(F)c2F)c1,1,11.0942662,-0.28986,-0.00115,-7.887496404,-0.03129311,12.18028737 01371355_DHBD, Nc1cccc(C(=O)Nc2ccccc2NC(=S)Nc2cc(-c3ccccn3)[nH]n2)c1,1,15.5382547,-0.27896,0.00742,-7.590892144,0.201908588,13.30419134 01371364_DHBD, Nc1cccc(C(=O)Nc2ccccc2NC(=S)Nc2cc(Cl)ccc2Cl)c1,1,51.20901938,-0.28565,0.00543,-7.77293641,0.147757902,13.04321481 01371526_DHBD, Nc1cccc(C(=O)Nc2ccccc2NS(=O)(=O)NC(=O)c2cccc3ccccc23)c1,6,55.10438486,-0.30158,-0.02059,-8.206414012,-0.560282726,9.63084826 01371596_DHBD, Nc1cccc(C(=O)Nc2ccccc2NS(=O)(=O)NC[C@@H]2CCCN2)c1,6,40.69174875,-0.29965,0.00458,-8.15389601,0.124628212,12.93174242 01371610_DHBD, Nc1cccc(C(=O)Nc2ccccc2NS(=O)(=O)NCc2ccccc2[N+](=O)[O-])c1,6,36.80764609,-0.28148,-0.03646,-7.659464872,-0.992127644,7.549593182 01372004_DHBD, Nc1cccc(C(=O)Nc2ccccc2Nc2c(NC(=O)c3ccccn3)c(=S)c2=S)c1,3,67.38980833,-0.27315,-0.02974,-7.43279391,-0.809267036,8.430880777 01372705_DHBD, Nc1cccc(C(=O)Nc2ccccc2Nc2c(Nc3ccc(N4CCOCC4)cc3)c2=O)c1,4,6.976794852,-0.25818,0.02487,-7.025439252,0.676747518,15.59265392 01372831_DHBD, Nc1cccc(C(=O)Nc2ccccc2Nc2c(Nc3ccccc3)c(=O)c2=O)c1,2,31.88798583,-0.28132,0.00609,-7.655111048,0.165717426,13.12976984 01372918_DHBD, Nc1cccc(C(=O)Nc2ccccc2Nc2c(Nc3ccccn3)c(=O)c(=O)c2=O)c1,5,20.72020099,-0.27615,-0.03117,-7.51442811,-0.848179338,8.243344875 01372933_DHBD, Nc1cccc(C(=O)Nc2ccccc2Nc2c(Nc3nc(-c4ccc(Br)cc4)cs3)c2=O)c1,4,39.32314041,-0.28203,0.00297,-7.674431142,0.080817858,12.7206006 01373029_DHBD, Nc1cccc(C(=O)Nc2ccccc2Nc2c(Nc3nonc3-c3ccc(Cl)cc3)c2=O)c1,4,36.69271304,-0.28879,-0.00938,-7.858380206,-0.255242932,11.10097236 01373569_DHBD, Nc1cccc(NC(=S)Nc2ccc(Cl)c([N+](=O)[O-])c2)n1,1,54.37549668,-0.29476,-0.02574,-8.020832264,-0.700421436,8.955456726 01374247_DHBD, Nc1cccc(Nc2c(NC3CCCCC3)c(=O)c(=O)c2=O)n1,5,54.37292765,-0.27874,-0.03214,-7.584905636,-0.874574396,8.116135207 01374311_DHBD, Nc1cccc(Nc2c(NCCCC(=O)O)c(=O)c(=O)c2=O)n1,5,48.24808141,-0.29307,-0.05656,-7.974844998,-1.539076784,4.913599039 01374434_DHBD, Nc1cccc(Nc2c(NC[C@@H](O)c3ccccc3)c2=O)n1,4,22.21835712,-0.27032,0.04329,-7.355785648,1.177981506,18.00832617 01374636_DHBD, Nc1cccc(Nc2c(N[C@H]3CN(Cc4ccccc4)C[C@@H]3c3ccccc3)c(=O)c2=O)n1,2,18.85621124,-0.27008,0.01707,-7.349254912,0.464498598,14.56973082 01374953_DHBD, Nc1cccc(Nc2c(Nc3ccc4cccnc4c3O)c(=S)c2=S)n1,3,50.29406635,-0.26324,-0.02119,-7.163128936,-0.576609566,9.552161868 01375290_DHBD, Nc1ccccc1NC(=O)NC=Cc1ccccc1,0,11.69397738,-0.27603,0.0215,-7.511162742,0.5850451,15.15069868 01375298_DHBD, Nc1ccccc1NC(=O)NCCC(=O)O,0,28.15262598,-0.2791,0.05741,-7.59470174,1.562206474,19.86007927 01375446_DHBD, Nc1ccccc1NC(=O)Nc1ccc(O)cc1,0,17.64961073,-0.27397,0.04887,-7.455107258,1.329821118,18.74010962 01375616_DHBD, Nc1ccccc1NC(=S)NCCCn1ccnc1,1,30.89362138,-0.28317,0.03253,-7.705452138,0.885186842,16.59721686 01375930_DHBD, Nc1ccccc1NS(=O)(=O)NCCNCc1ccccn1,6,34.20275073,-0.29261,0.0344,-7.962327754,0.93607216,16.84245612 01376043_DHBD, Nc1ccccc1NS(=O)(=O)Nc1ccc(Br)c(C(F)(F)F)c1,6,0.210418035,-0.30323,0.00792,-8.251312822,0.215514288,13.36976334 01376292_DHBD, Nc1ccccc1Nc1c(NC(=O)c2ccc(Cl)cc2)c(=S)c1=S,3,41.14686009,-0.28186,-0.03849,-7.669805204,-1.047366786,7.283370888 01376714_DHBD, Nc1ccccc1Nc1c(N[C@@H](Cc2c[nH]cn2)C(=O)O)c(=O)c(=O)c1=O,5,23.48244565,-0.28671,-0.0352,-7.801780494,-0.95784128,7.714834606 01376946_DHBD, Nc1ccccc1Nc1c(Nc2cc(F)cc(F)c2Cl)c(=O)c(=O)c1=O,5,57.36672121,-0.28726,-0.04164,-7.816746764,-1.133082696,6.870267328 01376968_DHBD, Nc1ccccc1Nc1c(Nc2cc[nH]n2)c(=S)c1=S,3,37.55858311,-0.26831,-0.01189,-7.301090734,-0.323543546,10.77180095 01377027_DHBD, Nc1ccccc1Nc1c(Nc2ccc(Cl)cc2)c(=O)c1=O,2,23.19074682,-0.27863,0.00893,-7.581912382,0.242997802,13.50221876 01377062_DHBD, Nc1ccccc1Nc1c(Nc2ccc(NC(=O)c3ccc(F)cc3)cc2)c(=O)c(=O)c1=O,5,45.37845916,-0.27634,-0.04246,-7.519598276,-1.155396044,6.762729259 01377365_DHBD, Nc1ccccc1Nc1c(Nc2nncs2)c1=O,4,6.817873566,-0.27799,0.01897,-7.564497086,0.516200258,14.8189044 01378068_DHBD, Nc1ncc2cc(-c3c(Cl)cccc3Cl)c(NS(=O)(=O)NC3CCN(Cc4ccccc4)CC3)nc2n1,6,50.88141638,-0.27871,-0.01056,-7.584089294,-0.287352384,10.94622245 01378073_DHBD, Nc1ncc2cc(-c3c(Cl)cccc3Cl)c(NS(=O)(=O)NC=Cc3ccccc3)nc2n1,6,10.54727157,-0.28994,-0.02644,-7.889673316,-0.719469416,8.863655935 01378664_DHBD, Nc1ncc2cc(-c3c(Cl)cccc3Cl)c(Nc3c(NCCCN4CCOCC4)c(=O)c(=O)c3=O)nc2n1,5,57.54815652,-0.29111,-0.04682,-7.921510654,-1.274037748,6.190941474 01378674_DHBD, Nc1ncc2cc(-c3c(Cl)cccc3Cl)c(Nc3c(NCCCl)c(=S)c3=S)nc2n1,3,17.5230006,-0.27899,-0.04007,-7.591708486,-1.090360798,7.076163388 01378847_DHBD, Nc1ncc2cc(-c3c(Cl)cccc3Cl)c(Nc3c(NCc4cccs4)c3=O)nc2n1,4,1.02483202,-0.28466,-0.00995,-7.745997124,-0.27075343,11.02622028 01379014_DHBD, Nc1ncc2cc(-c3c(Cl)cccc3Cl)c(Nc3c(Nc4c(-c5ccccc5)nc(-c5ccccc5)nc4-c4ccccc4)c(=S)c3=S)nc2n1,3,55.91901851,-0.27445,-0.02837,-7.46816873,-0.771987418,8.610548039 01379650_DHBD, O=C(/C=C(\[O-])c1ccccc1C#Cc1ccccc1NC(=S)NCc1ccc2c(c1)OCO2)c1ccccc1,1,-38.69287,-0.27687,-0.03373,-7.534020318,-0.917840522,7.907616268 01379796_DHBD, O=C(/C=C(\[O-])c1ccccc1C#Cc1ccccc1NC(=S)Nc1nc(-c2ccccc2)nc2ccccc12)c1ccccc1,1,31.90699808,-0.28539,-0.0422,-7.765861446,-1.14832108,6.796826696 01380102_DHBD, O=C(/C=C(\[O-])c1ccccc1C#Cc1ccccc1Nc1c(NC(=O)C(c2ccccc2)c2ccccc2)c(=S)c1=S)c1ccccc1,3,9.645310392,-0.28305,-0.03418,-7.70218677,-0.930085652,7.848601473 01380485_DHBD, O=C(/C=C(\[O-])c1ccccc1C#Cc1ccccc1Nc1c(NCc2ccc(Br)cc2)c(=O)c1=O)c1ccccc1,2,-30.66918,-0.27247,-0.05243,-7.414290158,-1.426693702,5.455223706 01381498_DHBD, O=C(/C=C/c1ccccc1)NC(=S)NC(=O)c1ccc(Cl)cc1Cl,1,55.43550306,-0.30121,-0.03349,-8.196345794,-0.911309786,7.939090825 01381866_DHBD, O=C(/C=C/c1ccccc1)NS(=O)(=O)NC[C@@H]1CCCO1,6,40.89371055,-0.32062,-0.02144,-8.724519068,-0.583412416,9.519375871 01381928_DHBD, O=C(/C=C/c1ccccc1)NS(=O)(=O)Nc1c(F)cc(O)cc1F,6,5.522861835,-0.31761,-0.01933,-8.642612754,-0.525996362,9.796089684 01382778_DHBD, O=C(/C=C/c1ccccc1)Nc1c(Nc2cc(Cl)c(F)c(Cl)c2F)c1=O,4,47.51660127,-0.29929,-0.03207,-8.144099906,-0.872669598,8.125315287 01382782_DHBD, O=C(/C=C/c1ccccc1)Nc1c(Nc2cc(Cl)c(OC(F)(F)C(F)F)c(Cl)c2)c1=O,4,40.70136429,-0.30727,-0.01318,-8.361246878,-0.358646252,10.60262521 01382954_DHBD, O=C(/C=C/c1ccccc1)Nc1c(Nc2ccc3cc4ccccc4cc3c2)c1=O,4,45.31184273,-0.27275,-0.02998,-7.42190935,-0.815797772,8.39940622 01383338_DHBD, O=C(/N=C1\NCCN1CCNC(=S)N[C@@H](NC(=O)C(F)(F)F)c1ccccn1)c1ccc(Cl)cc1,1,1.830645304,-0.30236,0.00857,-8.227638904,0.233201698,13.45500693 01383367_DHBD, O=C(/N=C1\NCCN1CCNC(=S)Nc1c(F)c(F)c(F)c(F)c1F)c1ccc(Cl)cc1,1,43.1965083,-0.31329,0.00499,-8.525059506,0.135784886,12.98551145 01383426_DHBD, O=C(/N=C1\NCCN1CCNC(=S)Nc1ccc2cccnc2c1O)c1ccc(Cl)cc1,1,12.65393399,-0.27492,0.00652,-7.480958088,0.177418328,13.18616175 01383466_DHBD, O=C(/N=C1\NCCN1CCNC(=S)Nc1nc(=O)n(Cc2ccccc2)c(=O)[nH]1)c1ccc(Cl)cc1,1,46.37209774,-0.30163,0.00436,-8.207774582,0.118641704,12.90289074 01383581_DHBD, O=C(/N=C1\NCCN1CCNS(=O)(=O)NC[C@@H]1C[C@@H]2C[C@H]1[C@H]1[C@H]3C=C[C@H](C3)[C@@H]21)c1ccc(Cl)cc1,6,46.75535508,-0.30627,0.00193,-8.334035478,0.052518002,12.58421085 01383725_DHBD, O=C(/N=C1\NCCN1CCNS(=O)(=O)Nc1ccccc1SCc1ccccc1)c1ccc(Cl)cc1,6,25.06829458,-0.31149,0.00929,-8.476078986,0.252793906,13.5494306 01384034_DHBD, O=C(/N=C1\NCCN1CCNc1c(NCCN2CCN/C2=N\C(=O)c2ccc(Cl)cc2)c1=O)c1ccc(Cl)cc1,4,34.54128677,-0.28603,0.00833,-7.783276742,0.226670962,13.42353237 01384544_DHBD, O=C(/N=C1\NCCN1CCNc1c(Nc2ccc(OC(F)(F)F)cc2)c(=O)c1=O)c1ccc(Cl)cc1,2,22.76171483,-0.29157,-0.00138,-7.934027898,-0.037551732,12.15012426 01384690_DHBD, O=C(/N=C1\NCCN1CCNc1c(Nc2ccccc2C(=O)Cc2cccc(Br)c2)c1=O)c1ccc(Cl)cc1,4,27.99326388,-0.27395,0.00974,-7.45456303,0.265039036,13.60844539 01385031_DHBD, O=C(CC(=O)c1ccccc1C#Cc1ccccc1NC(=S)Nc1ccc2ccc3cccc4ccc1c2c34)c1ccccc1,1,42.75723818,-0.26556,-0.02484,-7.226259384,-0.675931176,9.073486314 01385054_DHBD, O=C(CC(=O)c1ccccc1C#Cc1ccccc1NC(=S)Nc1ccccc1/N=C/c1ccc([N+](=O)[O-])cc1)c1ccccc1,1,24.0538419,-0.28456,-0.05909,-7.743275984,-1.607921626,4.581804751 01385126_DHBD, O=C(CC(=O)c1ccccc1C#Cc1ccccc1NS(=O)(=O)NC(=O)c1ccccc1)c1ccccc1,6,46.76712943,-0.31134,-0.03854,-8.471997276,-1.048727356,7.276813689 01385265_DHBD, O=C(CC(=O)c1ccccc1C#Cc1ccccc1NS(=O)(=O)Nc1cc(F)cc(F)c1Cl)c1ccccc1,6,28.97080695,-0.29278,-0.0317,-7.966953692,-0.86260138,8.173838562 01385453_DHBD, O=C(CC(=O)c1ccccc1C#Cc1ccccc1Nc1c(NC(=O)c2ccc([N+](=O)[O-])cc2)c(=O)c(=O)c1=O)c1ccccc1,5,101.6010443,-0.30141,-0.06186,-8.201788074,-1.683297204,4.218535906 01385880_DHBD, O=C(CC(=O)c1ccccc1C#Cc1ccccc1Nc1c(N[C@@H]2c3ccccc3C[C@@H]2O)c1=O)c1ccccc1,4,10.14168083,-0.25516,-0.03191,-6.943260824,-0.868315774,8.146298324 01385895_DHBD, O=C(CC(=O)c1ccccc1C#Cc1ccccc1Nc1c(N[C@H](Cc2ccccc2)C(=O)O)c(=S)c1=S)c1ccccc1,3,20.71206724,-0.25719,-0.0367,-6.998499966,-0.99865838,7.518118626 01386023_DHBD, O=C(CC(=O)c1ccccc1C#Cc1ccccc1Nc1c(Nc2cc(Cl)c(Oc3ncc(C(F)(F)F)cc3Cl)c(Cl)c2)c(=S)c1=S)c1ccccc1,3,40.25467407,-0.28591,-0.04061,-7.780011374,-1.105054954,7.005345635 01386068_DHBD, O=C(CC(=O)c1ccccc1C#Cc1ccccc1Nc1c(Nc2ccc(-c3ccc(I)cc3)cc2)c1=O)c1ccccc1,4,45.60279042,-0.27753,-0.01362,-7.551979842,-0.370619268,10.54492185 01386908_DHBD, O=C(CCCBr)NC(=S)Nc1cc(Cl)cc(Cl)c1Cl,1,41.51743161,-0.29972,0.00157,-8.155800808,0.042721898,12.53699902 01387073_DHBD, O=C(CCCBr)NS(=O)(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1,6,6.576831812,-0.32088,0.02927,-8.731594032,0.796477678,16.16968746 01387632_DHBD, O=C(CCCBr)Nc1c(NCCN2CCN/C2=N\C(=O)c2ccc(Cl)cc2)c1=O,4,25.71429349,-0.30393,0.00995,-8.270360802,0.27075343,13.63598563 01387720_DHBD, O=C(CCCBr)Nc1c(NC[C@@H]2CCCCC2=O)c1=O,4,14.39433342,-0.29707,0.03093,-8.083690598,0.841648602,16.38738648 01388113_DHBD, O=C(CCCBr)Nc1c(Nc2ccc(Cl)cc2)c(=O)c(=O)c1=O,5,58.55776808,-0.30684,-0.06023,-8.349545976,-1.638942622,4.432300605 01389219_DHBD, O=C(CCCCl)NS(=O)(=O)Nc1ccc(Br)cc1,6,15.71845352,-0.31374,0.03391,-8.537304636,0.922738574,16.77819557 01390001_DHBD, O=C(CCCCl)Nc1c(Nc2c3ccccc3nc3ccccc23)c(=O)c1=O,2,46.57882219,-0.28795,-0.03968,-7.83552263,-1.079748352,7.127309543 01390622_DHBD, O=C(CCCl)NC(=O)N[PH](c1ccccc1)(c1ccccc1)c1ccccc1,0,31.88805067,-0.31665,0.01168,-8.61648981,0.317829152,13.86286473 01390754_DHBD, O=C(CCCl)NC(=S)NC(=Nc1cc([N+](=O)[O-])ccc1Cl)c1ccccc1,1,57.49828372,-0.30256,-0.03282,-8.233081184,-0.893078148,8.026957296 01390829_DHBD, O=C(CCCl)NC(=S)NCCCCc1c[nH]cn1,1,38.92410086,-0.28857,0.02638,-7.852393698,0.717836732,15.79068134 01390899_DHBD, O=C(CCCl)NC(=S)N[C@H](C[C@@](O)(C[C@@H](O)c1ccccc1)c1ccccc1)c1ccccc1,1,48.03853623,-0.29413,0.01728,-8.003689082,0.470212992,14.59727106 01390902_DHBD, O=C(CCCl)NC(=S)N[C@H]1CCCc2ccccc21,1,48.7861395,-0.28239,0.0231,-7.684227246,0.62858334,15.36052906 01390905_DHBD, O=C(CCCl)NC(=S)N[C@H]1OC[C@@H](O)[C@H](O)[C@H]1O,1,36.80427484,-0.31659,0.00045,-8.614857126,0.01224513,12.39011775 01391131_DHBD, O=C(CCCl)NS(=O)(=O)NCCSCc1c[nH]cn1,6,69.72295336,-0.30393,0.06181,-8.270360802,1.681936634,20.43711281 01391148_DHBD, O=C(CCCl)NS(=O)(=O)NC[C@@H]1CCCN1,6,86.46675277,-0.32821,0.0506,-8.931053594,1.37689684,18.96698871 01391494_DHBD, O=C(CCCl)Nc1c(NC(=O)c2cccc(F)c2)c(=O)c(=O)c1=O,5,65.33157476,-0.33225,-0.05836,-9.04098765,-1.588057304,4.677539861 01391501_DHBD, O=C(CCCl)Nc1c(NC(=O)c2cccc(Oc3ccc(C(F)(F)F)cc3Cl)c2)c1=O,4,64.36042574,-0.31739,-0.01208,-8.636626246,-0.328713712,10.74688359 01391644_DHBD, O=C(CCCl)Nc1c(NCCCN2CCOCC2)c(=S)c1=S,3,18.18196315,-0.29074,-0.03563,-7.911442436,-0.969542182,7.658442692 01391709_DHBD, O=C(CCCl)Nc1c(NCCc2ccc(Br)s2)c1=O,4,12.91562646,-0.29654,0.03078,-8.069268556,0.837566892,16.36771489 01391737_DHBD, O=C(CCCl)Nc1c(NCN2CCCCC2)c1=O,4,18.20029103,-0.29807,0.02753,-8.110901998,0.749129842,15.94149693 01392236_DHBD, O=C(CCCl)Nc1c(Nc2ccc3cccnc3c2O)c(=S)c1=S,3,45.75846305,-0.28193,-0.02517,-7.671710002,-0.684910938,9.030208799 01392299_DHBD, O=C(CCCl)Nc1c(Nc2ccccc2-c2ccccc2)c(=O)c1=O,2,90.93550757,-0.29399,-0.00159,-7.999879486,-0.043266126,12.12258402 01392566_DHBD, O=C(CCNC(=O)NCCCN1CCCC1=O)NCc1ccccc1,0,4.893471704,-0.31443,0.05861,-8.556080502,1.594860154,20.01745205 01392700_DHBD, O=C(CCNC(=O)Nc1ccc(N2CCOCC2)c(F)c1)NCc1ccccc1,0,24.95290046,-0.26951,0.04609,-7.333744414,1.254173426,18.37552933 01392755_DHBD, O=C(CCNC(=O)Nc1nc(-c2ccccc2)n[nH]1)NCc1ccccc1,0,21.53130656,-0.2898,0.0372,-7.88586372,1.01226408,17.20965928 01393248_DHBD, O=C(CCNS(=O)(=O)Nc1cc(-c2ccccn2)cc(-c2ccccn2)c1)NCc1ccccc1,6,9.00427653,-0.29933,-0.00539,-8.145188362,-0.146669446,11.62423687 01393401_DHBD, O=C(CCNc1c(NC(=O)CCCCl)c1=O)NCc1ccccc1,4,2.456447927,-0.2994,0.03699,-8.14709316,1.006549686,17.18211905 01393631_DHBD, O=C(CCNc1c(NC2CCCCC2)c(=O)c1=O)NCc1ccccc1,2,10.91608035,-0.28404,0.02853,-7.729126056,0.776341242,16.07264091 01393688_DHBD, O=C(CCNc1c(NCCCN2CCOCC2)c(=S)c1=S)NCc1ccccc1,3,1.360667366,-0.27845,-0.01577,-7.57701433,-0.429123778,10.26296228 01393707_DHBD, O=C(CCNc1c(NCCN2CCCCC2)c(=O)c1=O)NCc1ccccc1,2,17.11276932,-0.28467,0.02898,-7.746269238,0.788586372,16.13165571 01393793_DHBD, O=C(CCNc1c(NC[C@@H](O)c2ccccc2)c1=O)NCc1ccccc1,4,3.519524039,-0.28132,0.02366,-7.655111048,0.643821724,15.4339697 01393857_DHBD, O=C(CCNc1c(NCc2ccccc2)c1=O)NCc1ccccc1,4,26.36620681,-0.29032,0.04586,-7.900013648,1.247914804,18.34536621 01393859_DHBD, O=C(CCNc1c(NCc2ccccc2[N+](=O)[O-])c(=O)c1=O)NCc1ccccc1,2,0.643625271,-0.29505,-0.04606,-8.02872357,-1.253357084,6.290610905 01393911_DHBD, O=C(CCNc1c(N[C@@H](NC(=O)C(F)(F)F)c2ccccn2)c(=O)c1=O)NCc1ccccc1,2,30.69065781,-0.29985,-0.00026,-8.15933829,-0.007074964,12.29700552 01394074_DHBD, O=C(CCNc1c(Nc2cc(-c3ccccn3)cc(-c3ccccn3)c2)c(=O)c(=O)c1=O)NCc1ccccc1,5,49.65470609,-0.27899,-0.0359,-7.591708486,-0.97688926,7.623033815 01394215_DHBD, O=C(CCNc1c(Nc2ccc(I)cc2)c(=O)c1=O)NCc1ccccc1,2,30.66057599,-0.28656,0.00647,-7.797698784,0.176057758,13.17960456 01394839_DHBD, O=C(CCc1ccccc1)NC(=S)NC(=O)c1cc(F)c(F)c(F)c1F,1,52.44741465,-0.30524,-0.03183,-8.306007736,-0.866138862,8.156789843 01395178_DHBD, O=C(CCc1ccccc1)NS(=O)(=O)NCCCl,6,78.97259049,-0.32868,0.0441,-8.943842952,1.20002274,18.1145528 01395250_DHBD, O=C(CCc1ccccc1)NS(=O)(=O)N[C@H]1OC[C@@H](O)[C@H](O)[C@H]1O,6,40.4641894,-0.32753,0.04276,-8.912549842,1.163559464,17.93881985 01396057_DHBD, O=C(CCc1ccccc1)Nc1c(Nc2c(F)cc(O)cc2F)c(=S)c1=S,3,38.51109883,-0.28553,-0.02948,-7.769671042,-0.802192072,8.464978214 01397174_DHBD, O=C(CCl)NS(=O)(=O)NC1([C@H]2CCCS2(=O)=O)CCCCC1,6,21.54314925,-0.3605,0.05184,-9.8097097,1.410638976,19.12960726 01397796_DHBD, O=C(CCl)Nc1c(NCCc2ccccc2Cl)c(=O)c(=O)c1=O,5,64.69414272,-0.31477,-0.05231,-8.565332378,-1.423428334,5.470960984 01397910_DHBD, O=C(CCl)Nc1c(NS(=O)(=O)c2ccc(Cl)cc2)c(=S)c1=S,3,34.52339337,-0.29971,-0.04232,-8.155528694,-1.151586448,6.781089417 01398392_DHBD, O=C(CCl)Nc1c(Nc2ccccc2/N=C/c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(=O)c(=O)c1=O,5,101.7855223,-0.31801,-0.06828,-8.653497314,-1.857994392,3.376591508 01398567_DHBD, O=C(CCl)O[C@@H]1Cc2ccccc2[C@H]1NC(=S)NC(=O)C1CCCCC1,1,38.4278852,-0.29594,0.01665,-8.052941716,0.45306981,14.51465035 01398607_DHBD, O=C(CCl)O[C@@H]1Cc2ccccc2[C@H]1NC(=S)NC(c1ccc(Cl)cc1)c1ccc(Cl)cc1,1,19.35351226,-0.29638,0.02404,-8.064914732,0.654162056,15.48380441 01398812_DHBD, O=C(CCl)O[C@@H]1Cc2ccccc2[C@H]1NC(=S)Nc1nc(-c2ccc(Br)cc2)cs1,1,23.37523494,-0.28766,0.00809,-7.827631324,0.220140226,13.39205781 01399020_DHBD, O=C(CCl)O[C@@H]1Cc2ccccc2[C@H]1NS(=O)(=O)Nc1ccc(-c2cn(Cc3ccccn3)nn2)cc1,6,134.0391752,-0.29232,0.01738,-7.954436448,0.472934132,14.61038546 01399027_DHBD, O=C(CCl)O[C@@H]1Cc2ccccc2[C@H]1NS(=O)(=O)Nc1ccc(C(=O)O)cc1,6,71.6254942,-0.33142,-0.00006,-9.018402188,-0.001632684,12.32323432 01399029_DHBD, O=C(CCl)O[C@@H]1Cc2ccccc2[C@H]1NS(=O)(=O)Nc1ccc(CCO)cc1,6,54.72064149,-0.31047,0.02742,-8.448323358,0.746136588,15.92707109 01399191_DHBD, O=C(CCl)O[C@@H]1Cc2ccccc2[C@H]1Nc1c(NC(=O)c2ccc(-c3ccccc3)cc2)c1=O,4,22.13385744,-0.29545,-0.0107,-8.03960813,-0.29116198,10.92786229 01399405_DHBD, O=C(CCl)O[C@@H]1Cc2ccccc2[C@H]1Nc1c(NCCN2CCCCC2)c(=O)c1=O,2,23.91638465,-0.27518,0.02772,-7.488033052,0.754300008,15.96641428 01399460_DHBD, O=C(CCl)O[C@@H]1Cc2ccccc2[C@H]1Nc1c(NCCc2ccccc2)c(=O)c(=O)c1=O,5,41.30352888,-0.29142,-0.02963,-7.929946188,-0.806273782,8.445306615 01399787_DHBD, O=C(CCl)O[C@@H]1Cc2ccccc2[C@H]1Nc1c(Nc2cc(Cl)c(F)c(Cl)c2F)c1=O,4,28.24540879,-0.29126,0.01534,-7.925592364,0.417422876,14.34285172 01399914_DHBD, O=C(CCl)O[C@@H]1Cc2ccccc2[C@H]1Nc1c(Nc2ccc(I)cc2)c(=S)c1=S,3,28.80272322,-0.26984,-0.01814,-7.342724176,-0.493614796,9.952151029 01400602_DHBD, O=C(COc1ccc(Cl)cc1)NC(=S)NCCc1c[nH]cn1,1,37.99043389,-0.29147,0.02042,-7.931306758,0.555656788,15.00906318 01402462_DHBD, O=C(COc1ccc(Cl)cc1Cl)NC(=O)Nc1ccccc1/N=C/c1ccc(Cl)cc1,0,5.34779339,-0.29985,-0.0301,-8.15933829,-0.81906314,8.383668941 01402643_DHBD, O=C(COc1ccc(Cl)cc1Cl)NC(=S)N[C@@H]1CCc2ccccc21,1,179.2712406,-0.29207,0.00996,-7.947633598,0.271025544,13.63729707 01402671_DHBD, O=C(COc1ccc(Cl)cc1Cl)NC(=S)Nc1c(F)cc(O)cc1F,1,53.89505308,-0.30191,0.00301,-8.215393774,0.081906314,12.72584636 01402745_DHBD, O=C(COc1ccc(Cl)cc1Cl)NC(=S)Nc1ccccc1/N=C/c1c2ccccc2cc2ccccc12,1,38.77287361,-0.28143,-0.03718,-7.658104302,-1.011719852,7.455169512 01403457_DHBD, O=C(COc1ccc(Cl)cc1Cl)Nc1c(NCN2CCCCC2)c(=O)c(=O)c1=O,5,64.94738737,-0.3064,-0.05045,-8.33757296,-1.37281513,5.714888801 01403489_DHBD, O=C(COc1ccc(Cl)cc1Cl)Nc1c(NC[C@@H]2C[C@@H]3C[C@H]2[C@H]2[C@H]4C=C[C@H](C4)[C@@H]32)c(=O)c(=O)c1=O,5,84.42924335,-0.31338,-0.05324,-8.527508532,-1.448734936,5.348997076 01403595_DHBD, O=C(COc1ccc(Cl)cc1Cl)Nc1c(N[C@@H](c2ccc(Cl)cc2)[C@@H](NC(=O)c2ccccc2)c2ccc(Cl)cc2)c(=S)c1=S,3,37.36994284,-0.2985,-0.04169,-8.1226029,-1.134443266,6.863710129 01403762_DHBD, O=C(COc1ccc(Cl)cc1Cl)Nc1c(Nc2cc(CN3CCCC3)c(O)c(CN3CCCC3)c2)c(=O)c1=O,2,22.55047873,-0.27144,-0.00311,-7.386262416,-0.084627454,11.92324516 01404256_DHBD, O=C(CS)NC(=O)NC(=O)c1ccccc1,0,43.28554052,-0.33212,-0.0173,-9.037450168,-0.47075722,10.06231198 01404282_DHBD, O=C(CS)NC(=O)NCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,0,8.692339092,-0.32761,0.02691,-8.914726754,0.732258774,15.86018766 01404673_DHBD, O=C(CS)NC(=S)Nc1c(F)cccc1F,1,53.16295067,-0.2997,0.00367,-8.15525658,0.099865838,12.81240139 01404929_DHBD, O=C(CS)NS(=O)(=O)N[C@@H]1C(=O)N(C[C@]23C[C@H]4C[C@H](C[C@H](C4)C2)C3)c2ccccc2N(c2ccccc2)C1=O,6,69.30399235,-0.32185,0.00667,-8.75798909,0.181500038,13.20583335 01405702_DHBD, O=C(CS)Nc1c(N[C@H]2[C@H]3C[C@@H]4C[C@H](C3)C[C@H]2C4)c(=O)c1=O,2,33.09013029,-0.29923,0.00567,-8.142467222,0.154288638,13.07468937 01406819_DHBD, O=C(Cc1cccc(Br)c1)c1ccccc1Nc1c(NC2=NCCS2)c(=O)c(=O)c1=O,5,50.51747788,-0.29431,-0.04512,-8.008587134,-1.227778368,6.413886253 01406984_DHBD, O=C(Cc1cccc(Br)c1)c1ccccc1Nc1c(NC[C@@H]2CCCCC2=O)c(=O)c1=O,2,2.967895259,-0.28115,-0.0004,-7.65048511,-0.01088456,12.27864536 01406988_DHBD, O=C(Cc1cccc(Br)c1)c1ccccc1Nc1c(NC[C@@H]2CCCN2)c(=O)c1=O,2,3.665365041,-0.27827,-0.02842,-7.572116278,-0.773347988,8.60399084 01407156_DHBD, O=C(Cc1cccc(Br)c1)c1ccccc1Nc1c(N[C@H]2[C@H]3C[C@@H]4C[C@H](C3)C[C@H]2C4)c(=O)c1=O,2,36.83623795,-0.28271,0.0026,-7.692934894,0.07074964,12.67207732 01407313_DHBD, O=C(Cc1cccc(Br)c1)c1ccccc1Nc1c(Nc2ccc(-c3ccc(I)cc3)cc2)c(=S)c1=S,3,16.65715861,-0.26813,-0.04175,-7.296192682,-1.13607595,6.85584149 01407373_DHBD, O=C(Cc1cccc(Br)c1)c1ccccc1Nc1c(Nc2ccc(F)cc2)c(=S)c1=S,3,15.67863822,-0.27028,-0.04338,-7.354697192,-1.180430532,6.642076791 01407552_DHBD, O=C(Cc1cccc(Br)c1)c1ccccc1Nc1c(Nc2ccccn2)c(=O)c1=O,2,0.779392133,-0.28169,-0.02822,-7.665179266,-0.767905708,8.630219637 01407711_DHBD, O=C(Cc1ccccc1)NC(=O)NC(=O)c1cccnc1Cl,0,52.14205714,-0.33588,-0.00497,-9.139765032,-0.135240658,11.67931734 01408569_DHBD, O=C(Cc1ccccc1)Nc1c(NC(=O)OCc2ccccc2)c(=S)c1=S,3,45.27256944,-0.28578,-0.02592,-7.776473892,-0.705319488,8.931850808 01408785_DHBD, O=C(Cc1ccccc1)Nc1c(NCC2CCCCC2)c(=S)c1=S,3,33.15388737,-0.29077,-0.0343,-7.912258778,-0.93335102,7.832864195 01410077_DHBD, O=C(NC(=O)C(Cl)(Cl)Cl)Nc1c2ccccc2nc2ccccc12,0,41.04272716,-0.29029,-0.03689,-7.899197306,-1.003828546,7.493201268 01410422_DHBD, O=C(NC(=O)C12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3)N[C@H](Cc1ccccc1)C(=O)O,0,43.54496258,-0.32094,0.04799,-8.733226716,1.305875086,18.62470291 01410528_DHBD, O=C(NC(=O)C12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3)Nc1ccccc1C(=O)Cc1cccc(Br)c1,0,17.18689296,-0.30895,-0.02118,-8.40696203,-0.576337452,9.553473308 01411655_DHBD, O=C(NC(=O)Nc1ccccc1)NC(=O)c1cc(F)c(F)c(F)c1F,0,31.19111577,-0.30951,-0.03589,-8.422200414,-0.976617146,7.624345255 01412180_DHBD, O=C(NC(=O)OCc1ccccc1)Nc1ccc(/N=N/c2ccccc2)cc1,0,31.36054252,-0.28976,-0.02858,-7.884775264,-0.777701812,8.583007802 01412295_DHBD, O=C(NC(=O)Oc1ccccc1)NC(=O)c1ccc(Cl)cc1,0,48.42413316,-0.33094,-0.01288,-9.005340716,-0.350482832,10.6419684 01413125_DHBD, O=C(NC(=O)c1cc(F)c(F)c(F)c1F)NC(=O)C(c1ccccc1)c1ccccc1,0,52.02748808,-0.3277,-0.02238,-8.91717578,-0.608991132,9.396100523 01413127_DHBD, O=C(NC(=O)c1cc(F)c(F)c(F)c1F)NC(=O)C1CC1,0,51.1197584,-0.35812,-0.02251,-9.744946568,-0.612528614,9.379051805 01413234_DHBD, O=C(NC(=O)c1cc(F)c(F)c(F)c1F)Nc1ccc(F)c(Cl)c1,0,38.10554562,-0.32084,-0.01366,-8.730505576,-0.371707724,10.53967609 01415638_DHBD, O=C(NC(=O)c1ccc2ccccc2c1)NC(=O)c1ccccc1Cl,0,46.31894077,-0.30708,-0.01481,-8.356076712,-0.403000834,10.38886051 01415657_DHBD, O=C(NC(=O)c1ccc2ccccc2c1)NC1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1,0,51.81155187,-0.30017,-0.01336,-8.168045938,-0.363544304,10.57901929 01416452_DHBD, O=C(NC(=O)c1cccc(Oc2ccc(C(F)(F)F)cc2Cl)c1)NC(=O)C1CCCCC1,0,49.46500857,-0.32968,-0.00701,-8.971054352,-0.190751914,11.41178361 01419536_DHBD, O=C(NC(=O)c1ccccc1F)Nc1nnc(-c2ccc(Cl)cc2Cl)s1,0,43.70492705,-0.31998,-0.01429,-8.707103772,-0.388850906,10.45705538 01419929_DHBD, O=C(NC(=O)c1cccnc1Cl)Nc1ncc[nH]1,0,25.21294209,-0.31225,-0.00358,-8.49675965,-0.097416812,11.86160748 01420071_DHBD, O=C(NC(=O)c1ccco1)Nc1ccc(OC(F)(F)F)cc1,0,36.17729017,-0.30686,-0.00095,-8.350090204,-0.02585083,12.20651617 01421493_DHBD, O=C(NC(=S)NC(=O)c1cccnc1Cl)OCC(Cl)(Cl)Cl,1,46.27738973,-0.31002,-0.02676,-8.436078228,-0.728177064,8.821689859 01421714_DHBD, O=C(NC(=S)NC(CO)CO)c1cccs1,1,42.12604085,-0.29129,-0.00581,-7.926408706,-0.158098234,11.56915639 01421770_DHBD, O=C(NC(=S)NC(c1ccc(Cl)cc1)c1ccc(Cl)cc1)[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2,1,36.0680883,-0.29791,0.00947,-8.106548174,0.257691958,13.57303652 01422306_DHBD, O=C(NC(=S)NC=Cc1ccccc1)c1cccc(Oc2ccc(C(F)(F)F)cc2Cl)c1,1,35.82163835,-0.29096,-0.01533,-7.917428944,-0.417150762,10.32066563 01422393_DHBD, O=C(NC(=S)NCC(F)(F)F)c1cccc([N+](=O)[O-])c1,1,41.65786586,-0.31321,-0.04808,-8.522882594,-1.308324112,6.02570005 01422434_DHBD, O=C(NC(=S)NCC1CCCCC1)c1cccc(F)c1,1,48.46697586,-0.29421,-0.00387,-8.005865994,-0.105308118,11.82357573 01422596_DHBD, O=C(NC(=S)NCCCN1CCCC1=O)c1ccc(Cl)cc1Cl,1,43.47862769,-0.3005,-0.00208,-8.1770257,-0.056599712,12.05832346 01422707_DHBD, O=C(NC(=S)NCCCl)C1CCCCC1,1,43.85236789,-0.29866,0.01592,-8.126956724,0.433205488,14.41891524 01423090_DHBD, O=C(NC(=S)NCCSCc1[nH]cnc1Br)c1ccccn1,1,35.50936765,-0.28783,-0.01178,-7.832257262,-0.320550292,10.78622679 01423138_DHBD, O=C(NC(=S)NCCSCc1ccccn1)C(Cl)(Cl)Cl,1,49.67079466,-0.30246,0.00096,-8.230360044,0.026122944,12.45700119 01423579_DHBD, O=C(NC(=S)NCN1CCCCC1)[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2,1,46.34197131,-0.28214,0.02658,-7.677424396,0.723279012,15.81691014 01423642_DHBD, O=C(NC(=S)NCN1CCOCC1)c1cccc(Oc2ccc(C(F)(F)F)cc2Cl)c1,1,46.92708144,-0.29409,-0.00747,-8.002600626,-0.203269158,11.35145737 01423675_DHBD, O=C(NC(=S)NCS(=O)(=O)O)c1ccc(CCl)cc1,1,0.307507303,-0.3227,-0.03911,-8.78111878,-1.064237854,7.202061616 01423841_DHBD, O=C(NC(=S)NC[C@@H]1CCCN1)c1ccc(-c2ccccc2)cc1,1,39.55890679,-0.29387,-0.00946,-7.996614118,-0.257419844,11.09048084 01424188_DHBD, O=C(NC(=S)NCc1ccc(Cl)cc1)c1ccc(CCl)cc1,1,45.41796551,-0.29702,-0.01169,-8.082330028,-0.318101266,10.79802975 01424234_DHBD, O=C(NC(=S)NCc1ccc(F)cc1)c1ccc(Cl)nc1,1,49.39082374,-0.30642,-0.01861,-8.338117188,-0.506404154,9.890513355 01424669_DHBD, O=C(NC(=S)NS(=O)(=O)c1ccc(Cl)cc1)c1cccc(F)c1,1,44.72233665,-0.31373,-0.02253,-8.537032522,-0.613072842,9.376428925 01425169_DHBD, O=C(NC(=S)N[C@@H]1CCCC[C@H]1NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(Br)cc1,1,21.30995779,-0.29565,-0.02188,-8.04505041,-0.595385432,9.461672517 01425382_DHBD, O=C(NC(=S)N[C@H](CO)c1ccccc1)c1ccc(Cl)nc1,1,170.9049305,-0.31316,-0.02875,-8.521522024,-0.78232775,8.560713324 01425578_DHBD, O=C(NC(=S)N[C@H]1CN(Cc2ccccc2)C[C@@H]1c1ccccc1)C1CCCCC1,1,55.84286941,-0.29254,0.02186,-7.960422956,0.594841204,15.19791052 01425705_DHBD, O=C(NC(=S)N[C@H]1c2ccccc2C[C@H]1O)C1=CCCC1,1,38.5110461,-0.28754,0.00962,-7.824365956,0.261773668,13.59270812 01425784_DHBD, O=C(NC(=S)N[C@]12CCC[C@@H](CCC1)C21Oc2ccccc2O1)c1cccnc1Cl,1,43.39241027,-0.29248,-0.00522,-7.958790272,-0.142043508,11.64653134 01425990_DHBD, O=C(NC(=S)Nc1c(-c2ccccc2)cccc1-c1ccccc1)c1cccc(F)c1,1,63.43768051,-0.2954,-0.00763,-8.03824756,-0.207622982,11.33047434 01426377_DHBD, O=C(NC(=S)Nc1c(F)cc(F)cc1F)c1cccc(F)c1,1,56.25317539,-0.30275,-0.01375,-8.23825135,-0.37415675,10.52787313 01427016_DHBD, O=C(NC(=S)Nc1cc(Cl)ccc1O)c1ccc(F)cc1,1,54.36169123,-0.29549,-0.00531,-8.040696586,-0.144492534,11.63472839 01427373_DHBD, O=C(NC(=S)Nc1ccc(-c2ccc(I)cc2)cc1)c1cccnc1Cl,1,46.84387849,-0.29034,-0.01955,-7.900557876,-0.53198287,9.767238007 01427442_DHBD, O=C(NC(=S)Nc1ccc(/N=N/c2ccccc2)cc1)c1ccc(Cl)cc1,1,51.93127514,-0.2886,-0.02804,-7.85321004,-0.763007656,8.653825555 01427462_DHBD, O=C(NC(=S)Nc1ccc(/N=N/c2ccccc2)cc1)c1ccoc1,1,51.63231542,-0.28678,-0.02351,-7.803685292,-0.639740014,9.247907817 01427677_DHBD, O=C(NC(=S)Nc1ccc(C(F)(F)F)cc1)c1c(Cl)cccc1Cl,1,50.08831606,-0.30833,-0.01461,-8.390090962,-0.397558554,10.4150893 01427683_DHBD, O=C(NC(=S)Nc1ccc(C(F)(F)F)cc1)c1ccc(Br)cc1,1,51.82578244,-0.3093,-0.02357,-8.41648602,-0.641372698,9.240039178 01427808_DHBD, O=C(NC(=S)Nc1ccc(Cl)c([N+](=O)[O-])c1)c1cc(F)c(F)c(F)c1F,1,50.65036352,-0.31747,-0.03829,-8.638803158,-1.041924506,7.309599686 01428654_DHBD, O=C(NC(=S)Nc1ccc2ccccc2c1-c1c(P(c2ccccc2)c2ccccc2)ccc2ccccc12)c1ccc(-c2ccc(Cl)cc2C(F)(F)F)o1,1,51.83440671,-0.2826,-0.02179,-7.68994164,-0.592936406,9.473475476 01429046_DHBD, O=C(NC(=S)Nc1cccc(Cl)c1Cl)c1ccc([N+](=O)[O-])cc1,1,40.77043071,-0.31567,-0.053,-8.589822638,-1.4422042,5.380471633 01429246_DHBD, O=C(NC(=S)Nc1cccc2cnccc12)c1cccc(Oc2ccc(C(F)(F)F)cc2Cl)c1,1,48.86094712,-0.29497,-0.01983,-8.026546658,-0.539602062,9.730517691 01429418_DHBD, O=C(NC(=S)Nc1ccccc1-c1nc2ccccc2c2nc3ccccc3n12)c1cccc(Oc2ccc(C(F)(F)F)cc2Cl)c1,1,34.69323072,-0.29475,-0.02522,-8.02056015,-0.686271508,9.023651599 01429970_DHBD, O=C(NC(=S)Nc1ccccc1SCc1ccccc1)c1cc2ccccc2oc1=O,1,30.67069296,-0.2849,-0.0452,-7.75252786,-1.22995528,6.403394734 01430024_DHBD, O=C(NC(=S)Nc1ccccn1)c1ccc2ccccc2c1,1,47.81698517,-0.29696,-0.01452,-8.080697344,-0.395109528,10.42689226 01430072_DHBD, O=C(NC(=S)Nc1cccnc1Cl)c1cccc([N+](=O)[O-])c1,1,54.23955958,-0.3093,-0.04301,-8.41648602,-1.170362314,6.690600066 01430911_DHBD, O=C(NC(=S)Nc1nnc(-c2ccccc2F)s1)c1c(Cl)cc(Cl)cc1Cl,1,34.67359776,-0.31052,-0.02282,-8.449683928,-0.620964148,9.338397169 01431065_DHBD, O=C(NC(=S)Nc1nnc(C(F)(F)F)s1)c1ccccc1F,1,29.75707473,-0.32024,-0.03463,-8.714178736,-0.942330782,7.789586679 01431171_DHBD, O=C(NC(=S)Nc1nonc1/C=C/c1ccccc1)c1c(F)cccc1F,1,44.46743921,-0.3063,-0.0242,-8.33485182,-0.65851588,9.157418466 01431235_DHBD, O=C(NC(=S)Nc1nonc1CO)c1ccccc1Br,1,43.89471449,-0.30349,-0.01316,-8.258387786,-0.358102024,10.60524809 01431372_DHBD, O=C(NC(=S)c1ccccc1)Nc1cccc(F)c1F,0,39.43926277,-0.29915,-0.02322,-8.14029031,-0.631848708,9.285939574 01431525_DHBD, O=C(NC(c1cc2ccccc2c2ccccc12)c1cc2ccccc2c2ccccc12)N[C@H]1[C@H]2C[C@@H]3C[C@H](C2)C[C@H]1C3,0,7.530069774,-0.28468,0.00814,-7.746541352,0.221500796,13.39861501 01432146_DHBD, O=C(NC=C(c1ccc(F)cc1)c1ccc(F)cc1)NCc1ccc2ccc3cccc4ccc1c2c34,0,10.22656485,-0.27167,-0.01645,-7.392521038,-0.44762753,10.17378437 01432149_DHBD, O=C(NC=C(c1ccc(F)cc1)c1ccc(F)cc1)NCc1ccccc1[N+](=O)[O-],0,17.02230737,-0.27151,-0.03103,-7.388167214,-0.844369742,8.261705033 01432171_DHBD, O=C(NC=C(c1ccc(F)cc1)c1ccc(F)cc1)N[C@@H]1c2ccccc2C[C@@H]1O,0,16.55096892,-0.27297,0.02597,-7.427895858,0.706680058,15.73691231 01432396_DHBD, O=C(NC=Cc1ccccc1)NCCO,0,24.43423237,-0.27143,0.02854,-7.385990302,0.776613356,16.07395235 01432461_DHBD, O=C(NC=Cc1ccccc1)N[C@H]1OC[C@@H](O)[C@H](O)[C@H]1O,0,5.012846182,-0.28065,0.02841,-7.63687941,0.773075874,16.05690364 01432715_DHBD, O=C(NCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)Nc1cc(CN2CCCC2)c(O)c(CN2CCCC2)c1,0,26.03047098,-0.27264,0.05267,-7.418916096,1.433224438,19.23845677 01433048_DHBD, O=C(NCC(F)(F)F)Nc1nnc(-c2ccc(Cl)cc2Cl)s1,0,35.8166278,-0.3255,-0.01009,-8.8573107,-0.274563026,11.00786013 01433172_DHBD, O=C(NCC1CCCCC1)Nc1c(F)c(F)c(F)c(F)c1F,0,50.07924236,-0.32674,0.03094,-8.891052836,0.841920716,16.38869792 01433287_DHBD, O=C(NCC1CCCCC1)Nc1nnc(-c2ccc(Cl)cc2Cl)s1,0,46.81723408,-0.30828,-0.01248,-8.388730392,-0.339598272,10.694426 01433411_DHBD, O=C(NCCC1=CCCCC1)N[C@@H]1CCCC[C@H]1N1C(=O)c2cccc3cccc(c23)C1=O,0,41.29368401,-0.30682,-0.03009,-8.349001748,-0.818791026,8.384980381 01433619_DHBD, O=C(NCCCCCc1cnc[nH]1)NC1CCCCC1,0,38.60578061,-0.29649,0.08388,-8.067907986,2.282492232,23.33146061 01433691_DHBD, O=C(NCCCCCc1cnc[nH]1)N[C@@H]1CCCC[C@H]1n1cncc1-c1ccccc1,0,13.70375096,-0.29813,0.03515,-8.112534682,0.95648071,16.94081411 01433900_DHBD, O=C(NCCCCc1c[nH]cn1)NCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,0,25.72899906,-0.30544,0.06875,-8.311450016,1.87078375,21.34725208 01433947_DHBD, O=C(NCCCCc1c[nH]cn1)NCc1ccccc1[N+](=O)[O-],0,3.676367888,-0.30827,-0.02912,-8.388458278,-0.792395968,8.512190049 01434104_DHBD, O=C(NCCCCc1c[nH]cn1)Nc1nccs1,0,18.94662569,-0.29343,0.04837,-7.984641102,1.316215418,18.67453762 01434162_DHBD, O=C(NCCCN1CCCC1=O)NC(CO)(CO)CO,0,19.77914674,-0.32147,0.07903,-8.747648758,2.150516942,22.69541227 01435090_DHBD, O=C(NCCCl)Nc1c(Cl)cccc1Cl,0,54.83751592,-0.32238,0.03021,-8.772411132,0.822056394,16.29296281 01435151_DHBD, O=C(NCCCl)Nc1ccc2ccccc2c1-c1c(P(c2ccccc2)c2ccccc2)ccc2ccccc12,0,29.10864358,-0.28096,0.00858,-7.645314944,0.233473812,13.45631837 01435411_DHBD, O=C(NCCCn1ccnc1)Nc1ccc(NC(=O)c2ccc(F)cc2)cc1,0,25.55395283,-0.28133,0.00915,-7.655383162,0.24898431,13.53107044 01435443_DHBD, O=C(NCCCn1ccnc1)Nc1ccccc1/N=C/c1ccc(Cl)cc1,0,50.00919349,-0.29556,-0.01049,-8.042601384,-0.285447586,10.95540253 01435994_DHBD, O=C(NCCN1C(=O)c2cccc3cccc(c23)C1=O)c1ccccc1NS(=O)(=O)NC(CO)CO,6,9.178215507,-0.3114,-0.05922,-8.47362996,-1.611459108,4.564756032 01436047_DHBD, O=C(NCCN1C(=O)c2cccc3cccc(c23)C1=O)c1ccccc1NS(=O)(=O)NC[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2,6,15.52005124,-0.306,-0.03941,-8.3266884,-1.072401274,7.16271842 01436130_DHBD, O=C(NCCN1C(=O)c2cccc3cccc(c23)C1=O)c1ccccc1NS(=O)(=O)Nc1ccc(Br)cn1,6,24.40274153,-0.31157,-0.0478,-8.478255898,-1.30070492,6.062420367 01436173_DHBD, O=C(NCCN1C(=O)c2cccc3cccc(c23)C1=O)c1ccccc1NS(=O)(=O)Nc1ccccc1/N=C/c1ccc(Cl)cc1,6,13.56559787,-0.29812,-0.02563,-8.112262568,-0.697428182,8.969882564 01436622_DHBD, O=C(NCCN1C(=O)c2cccc3cccc(c23)C1=O)c1ccccc1Nc1c(N[C@H](CO)c2ccccc2)c(=O)c1=O,2,13.64894255,-0.27487,-0.05092,-7.479597518,-1.385604488,5.653251127 01436644_DHBD, O=C(NCCN1C(=O)c2cccc3cccc(c23)C1=O)c1ccccc1Nc1c(N[C@H]2CN(Cc3ccccc3)C[C@@H]2c2ccccc2)c1=O,4,36.24853228,-0.262,-0.0407,-7.1293868,-1.10750398,6.993542676 01436671_DHBD, O=C(NCCN1C(=O)c2cccc3cccc(c23)C1=O)c1ccccc1Nc1c(N[PH](c2ccccc2)(c2ccccc2)c2ccccc2)c(=S)c1=S,3,5.270396971,-0.23573,-0.03064,-6.414543322,-0.833757296,8.312851188 01436754_DHBD, O=C(NCCN1C(=O)c2cccc3cccc(c23)C1=O)c1ccccc1Nc1c(Nc2cc(Cl)c(OC(F)(F)C(F)F)c(Cl)c2)c(=O)c1=O,2,88.41332338,-0.28989,-0.05208,-7.888312746,-1.417169712,5.501124101 01436873_DHBD, O=C(NCCN1C(=O)c2cccc3cccc(c23)C1=O)c1ccccc1Nc1c(Nc2ccc(N3CCOCC3)c(F)c2)c(=O)c(=O)c1=O,5,45.75523145,-0.25838,-0.04768,-7.030881532,-1.297439552,6.078157645 01436920_DHBD, O=C(NCCN1C(=O)c2cccc3cccc(c23)C1=O)c1ccccc1Nc1c(Nc2ccc3ccccc3c2)c1=O,4,63.80050912,-0.2588,-0.05584,-7.04231032,-1.519484576,5.008022709 01436989_DHBD, O=C(NCCN1C(=O)c2cccc3cccc(c23)C1=O)c1ccccc1Nc1c(Nc2ccccc2-c2nc3ccccc3c3nc4ccccc4n23)c(=O)c(=O)c1=O,5,51.58175334,-0.28072,-0.03754,-7.638784208,-1.021515956,7.407957676 01437120_DHBD, O=C(NCCN1C(=O)c2cccc3cccc(c23)C1=O)c1ccccc1Nc1c(Nc2nnc(-c3ccc(C(F)(F)F)cc3)s2)c1=O,4,56.36810509,-0.28938,-0.04801,-7.874434932,-1.306419314,6.03488013 01437250_DHBD, O=C(NCCN1CCCCC1)NS(=O)(=O)c1ccc(Cl)cc1,0,36.47063749,-0.30521,0.00759,-8.305191394,0.206534526,13.32648582 01437320_DHBD, O=C(NCCN1CCCCC1)Nc1ccc(Br)cc1,0,27.93657358,-0.29276,0.04273,-7.966409464,1.162743122,17.93488553 01437611_DHBD, O=C(NCCN1CCN/C1=N\C(=O)c1ccc(Cl)cc1)Nc1cccc(Cl)c1Cl,0,27.01683384,-0.30988,-0.00542,-8.432268632,-0.147485788,11.62030255 01438088_DHBD, O=C(NCCNCc1ccccn1)Nc1cc(F)c(F)c(F)c1F,0,21.16527091,-0.30468,0.01688,-8.290769352,0.459328432,14.54481346 01438157_DHBD, O=C(NCCNCc1ccccn1)Nc1ccccc1C(=O)Cc1cccc(Br)c1,0,1.992268039,-0.3017,-0.01285,-8.20967938,-0.34966649,10.64590272 01438165_DHBD, O=C(NCCNCc1ccccn1)Nc1cccs1,0,29.37426704,-0.28105,0.03141,-7.64776397,0.854710074,16.4503356 01438244_DHBD, O=C(NCCO)NC(c1ccccc1)(c1ccccc1)[C@@H]1CCCN1Cc1ccccc1,0,17.1444309,-0.31421,0.04258,-8.550093994,1.158661412,17.91521394 01438256_DHBD, O=C(NCCO)NCCC1=CCCCC1,0,37.16031423,-0.3092,0.08408,-8.41376488,2.287934512,23.35768941 01438278_DHBD, O=C(NCCO)NCCc1ccc(O)cc1,0,3.368726639,-0.29413,0.05277,-8.003689082,1.435945578,19.25157117 01438321_DHBD, O=C(NCCO)N[C@@H]1CCCC[C@H]1NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,0,37.24002229,-0.33724,-0.00824,-9.176772536,-0.224221936,11.2504765 01438454_DHBD, O=C(NCCO)Nc1nc2ccccc2s1,0,20.33346324,-0.29194,0.03334,-7.944096116,0.907228076,16.70344349 01438455_DHBD, O=C(NCCO)Nc1nc[nH]n1,0,39.47803576,-0.30974,0.0691,-8.428459036,1.88030774,21.39315248 01438528_DHBD, O=C(NCCOP1N(c2ccccc2)CCN1c1ccccc1)NC1CCCCC1,0,21.85949941,-0.28019,0.04006,-7.624362166,1.090088684,17.58473109 01439406_DHBD, O=C(NCCSCc1ccccn1)N[C@H]1CC[C@@H](Oc2ccc(C(=O)O)cc2)CC1,0,7.683430221,-0.30516,0.00765,-8.303830824,0.20816721,13.33435446 01439465_DHBD, O=C(NCCSCc1ccccn1)Nc1ccc(F)cc1,0,17.90842785,-0.28925,0.00916,-7.87089745,0.249256424,13.53238188 01439511_DHBD, O=C(NCCSCc1ccccn1)Nc1ccccc1C(=O)NCCN1C(=O)c2cccc3cccc(c23)C1=O,0,17.83691122,-0.29272,-0.0433,-7.965321008,-1.17825362,6.65256831 01439591_DHBD, O=C(NCCc1c[nH]c2ccccc12)NC(=S)c1ccccc1,0,50.54582383,-0.28159,-0.01294,-7.662458126,-0.352115516,10.63409976 01439641_DHBD, O=C(NCCc1c[nH]c2ccccc12)NS(=O)(=O)c1ncccc1OCC(F)(F)F,0,30.4524064,-0.27581,-0.00347,-7.505176234,-0.094423558,11.87603332 01439699_DHBD, O=C(NCCc1c[nH]c2ccccc12)Nc1cc(F)cc(F)c1Cl,0,46.28424953,-0.28361,0.03074,-7.717425154,0.836478436,16.36246913 01439703_DHBD, O=C(NCCc1c[nH]c2ccccc12)Nc1cc[n+]([O-])cc1,0,28.26628898,-0.27186,0.02248,-7.397691204,0.611712272,15.27921979 01439966_DHBD, O=C(NCCc1c[nH]cn1)Nc1ccc(-c2ccc(I)cc2)cc1,0,21.6329131,-0.27129,0.02433,-7.382180706,0.662053362,15.52183617 01440322_DHBD, O=C(NCCc1ccc(O)c(O)c1)N/C(=N/c1ccccc1)c1ccccc1,0,56.99342012,-0.29591,0.01156,-8.052125374,0.314563784,13.84712745 01440620_DHBD, O=C(NCCc1ccc(O)cc1)NC(=O)c1cccc([N+](=O)[O-])c1,0,39.09528973,-0.30189,-0.04009,-8.214849546,-1.090905026,7.073540509 01440800_DHBD, O=C(NCCc1ccc(O)cc1)Nc1ccccc1,0,26.51896654,-0.29147,0.04247,-7.931306758,1.155668158,17.9007881 01440839_DHBD, O=C(NCCc1ccc(O)cc1)Nc1nnc(-c2ccc(C(F)(F)F)cc2)s1,0,10.3385719,-0.30207,-0.0101,-8.219747598,-0.27483514,11.00654869 01441228_DHBD, O=C(NCCc1ccccc1Cl)N[C@H](CO)c1ccccc1,0,5.171830174,-0.32114,0.04182,-8.738668996,1.137980748,17.81554451 01441262_DHBD, O=C(NCCc1ccccc1Cl)Nc1cc(Cl)c(OC(F)(F)C(F)F)c(Cl)c1,0,25.59753161,-0.31585,0.02194,-8.59472069,0.597018116,15.20840204 01441305_DHBD, O=C(NCCc1ccccc1Cl)Nc1ccc2cc3ccccc3cc2c1,0,34.51895403,-0.2591,-0.00881,-7.05047374,-0.239732434,11.17572443 01441340_DHBD, O=C(NCCc1ccccc1Cl)Nc1ccccc1NS(=O)(=O)c1ccccc1,0,29.83439039,-0.31321,0.01194,-8.522882594,0.324904116,13.89696217 01441616_DHBD, O=C(NCCc1ccccn1)Nc1nc2ccccc2[nH]1,0,16.67196441,-0.28127,0.02552,-7.653750478,0.694434928,15.67789751 01441618_DHBD, O=C(NCCc1ccccn1)Nc1nc[nH]n1,0,42.1759875,-0.31233,0.03089,-8.498936562,0.840560146,16.38214072 01442248_DHBD, O=C(NCN1CCOCC1)Nc1cc(Cl)c(OC(F)(F)[C@@H](F)C(F)(F)F)cc1Cl,0,7.768404526,-0.31004,0.01918,-8.436622456,0.521914652,14.84644463 01442366_DHBD, O=C(NCS(=O)(=O)O)NC(=O)Nc1ccc(Cl)cc1,0,9.656270669,-0.30196,0.02737,-8.216754344,0.744776018,15.92051389 01442425_DHBD, O=C(NCS(=O)(=O)O)N[C@@H](CCc1ccccc1)P(=O)(Oc1ccccc1)Oc1ccccc1,0,20.240735,-0.32183,0.02581,-8.757444862,0.702326234,15.71592927 01443008_DHBD, O=C(NC[C@@H]1CCC2=NN(c3ccccc3)[C]N21)Nc1ccccc1-c1nc2ccccc2c2nc3ccccc3n12,0,5.963136908,-0.28771,-0.01407,-7.828991894,-0.382864398,10.48590706 01443376_DHBD, O=C(NC[C@@H]1CCCN1)N[C@@H]1C(=O)N(C[C@]23C[C@H]4C[C@H](C[C@H](C4)C2)C3)c2ccccc2N(c2ccccc2)C1=O,0,26.65619939,-0.29717,0.02438,-8.086411738,0.663413932,15.52839337 01443451_DHBD, O=C(NC[C@@H]1CCCN1)Nc1ccc(N2CCOCC2)cc1,0,31.15687671,-0.25378,0.06199,-6.905709092,1.686834686,20.46071873 01443701_DHBD, O=C(NC[C@@H]1CCCO1)Nc1ccc2ccccc2c1-c1c(P(c2ccccc2)c2ccccc2)ccc2ccccc12,0,31.6505553,-0.26717,0.00471,-7.270069738,0.128165694,12.94879114 01443765_DHBD, O=C(NC[C@@H]1C[C@@H]2C[C@H]1[C@H]1[C@H]3C=C[C@H](C3)[C@@H]21)N/C(=N/c1ccccc1)c1ccccc1,0,46.66839397,-0.2794,0.01132,-7.60286516,0.308033048,13.81565289 01443813_DHBD, O=C(NC[C@@H]1C[C@@H]2C[C@H]1[C@H]1[C@H]3C=C[C@H](C3)[C@@H]21)NC(CO)CO,0,34.30893943,-0.3095,0.07433,-8.4219283,2.022623362,22.07903553 01444162_DHBD, O=C(NC[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2)Nc1ccc2cccnc2c1O,0,13.98837649,-0.2736,0.00232,-7.44503904,0.063130448,12.63535701 01444314_DHBD, O=C(NCc1c(F)c(F)c(F)c(F)c1F)N[C@@H]1C(=O)N(C[C@]23C[C@H]4C[C@H](C[C@H](C4)C2)C3)c2ccccc2N(c2ccccc2)C1=O,0,3.329450601,-0.30418,0.01302,-8.277163652,0.354292428,14.03859767 01444522_DHBD, O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)NC1=NCCS1,0,13.37994909,-0.31763,0.00331,-8.643156982,0.090069734,12.76518956 01444648_DHBD, O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Nc1ccc2ccc3cccc4ccc1c2c34,0,32.50305752,-0.26464,-0.01415,-7.201224896,-0.38504131,10.47541554 01445128_DHBD, O=C(NCc1ccc(Br)cc1)Nc1ccc(N2CCOCC2)cc1,0,29.87124977,-0.25969,0.03576,-7.066528466,0.973079664,17.02081194 01445142_DHBD, O=C(NCc1ccc(Br)cc1)Nc1ccc2cccnc2c1O,0,16.86551537,-0.27877,0.00922,-7.585721978,0.250889108,13.54025052 01445181_DHBD, O=C(NCc1ccc(Br)cc1)Nc1nc(-c2ccccc2)cs1,0,20.93684497,-0.28282,0.02151,-7.695928148,0.585317214,15.15201012 01445198_DHBD, O=C(NCc1ccc(Br)cc1)Nc1nnc(-c2ccncc2)s1,0,19.23401944,-0.31464,-0.01348,-8.561794896,-0.366809672,10.56328201 01445266_DHBD, O=C(NCc1ccc(Cl)cc1)NCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,0,31.97859635,-0.32473,0.0328,-8.836357922,0.89253392,16.63262574 01445378_DHBD, O=C(NCc1ccc(Cl)cc1)Nc1ccc(N2CCOCC2)cc1,0,28.42476654,-0.25747,0.03633,-7.006119158,0.988590162,17.09556402 01445534_DHBD, O=C(NCc1ccc(F)cc1)NCc1ccc(F)cc1,0,38.47726197,-0.32108,0.03955,-8.737036312,1.07621087,17.51784765 01445557_DHBD, O=C(NCc1ccc(F)cc1)N[C@@H]1CCCC[C@H]1P(c1ccccc1)c1ccccc1,0,13.00203714,-0.28935,0.03235,-7.87361859,0.88028879,16.57361095 01445654_DHBD, O=C(NCc1ccc(F)cc1)Nc1cccc2cc[nH]c12,0,15.45834113,-0.26815,0.03519,-7.29673691,0.957569166,16.94605987 01445685_DHBD, O=C(NCc1ccc(F)cc1)Nc1nc(=O)n(Cc2ccccc2)c(=O)[nH]1,0,15.67304128,-0.32256,0.0164,-8.777309184,0.44626696,14.48186435 01446099_DHBD, O=C(NCc1ccc2ccc3cccc4ccc1c2c34)Nc1ccc(Br)c(C(F)(F)F)c1,0,28.39215362,-0.27592,-0.01964,-7.508169488,-0.534431896,9.755435048 01446141_DHBD, O=C(NCc1ccc2ccc3cccc4ccc1c2c34)Nc1cccc2cc[nH]c12,0,20.13397152,-0.26576,-0.01685,-7.231701664,-0.45851209,10.12132677 01446345_DHBD, O=C(NCc1ccc2oc(=O)ccc2c1)Nc1ccc(Br)c(C(F)(F)F)c1,0,27.09199611,-0.31177,-0.02325,-8.483698178,-0.63266505,9.282005254 01446791_DHBD, O=C(NCc1ccccc1[N+](=O)[O-])N[C@H](C[C@@](O)(C[C@@H](O)c1ccccc1)c1ccccc1)c1ccccc1,0,3.071795318,-0.31402,-0.03373,-8.544923828,-0.917840522,7.907616268 01447313_DHBD, O=C(NCc1cccs1)Nc1cc(Cl)c(OC(F)(F)C(F)F)c(Cl)c1,0,28.45952128,-0.31233,0.02457,-8.498936562,0.668584098,15.55331072 01447337_DHBD, O=C(NCc1cccs1)Nc1ccc(Cl)c(C(F)(F)F)c1,0,27.96470284,-0.30781,0.01834,-8.375941034,0.499057076,14.73628368 01447382_DHBD, O=C(NCc1cccs1)Nc1ccccc1/N=C/c1ccccc1,0,21.85087354,-0.27971,-0.01761,-7.611300694,-0.479192754,10.02165734 01447450_DHBD, O=C(NS(=O)(=O)N/C(=N/c1ccccc1)c1ccccc1)c1ccc(Cl)nc1,6,22.66121996,-0.30421,-0.02346,-8.277979994,-0.638379444,9.254465017 01447556_DHBD, O=C(NS(=O)(=O)NC(=O)C(c1ccccc1)c1ccccc1)c1c(Cl)cc(Cl)cc1Cl,6,144.4741673,-0.32087,-0.00552,-8.731321918,-0.150206928,11.60718815 01447699_DHBD, O=C(NS(=O)(=O)NC(=O)C1CCCCC1)c1ccccn1,6,48.46414153,-0.35858,-0.01757,-9.757463812,-0.478104298,10.0269031 01448131_DHBD, O=C(NS(=O)(=O)NC(=O)c1cccc([N+](=O)[O-])c1)c1ccc(CCl)cc1,6,43.79158868,-0.35603,-0.04674,-9.688074742,-1.271860836,6.201432993 01448490_DHBD, O=C(NS(=O)(=O)NC(CO)CO)c1cccnc1Cl,6,48.09384033,-0.35714,-0.02137,-9.718279396,-0.581507618,9.52855595 01448635_DHBD, O=C(NS(=O)(=O)NC(c1ccccc1)(c1ccccc1)[C@@H]1CCCN1Cc1ccccc1)c1ccc(C(F)(F)F)cc1,6,11.09117503,-0.28422,-0.01576,-7.734024108,-0.428851664,10.26427372 01448762_DHBD, O=C(NS(=O)(=O)NC1([C@H]2CCCS2(=O)=O)CCCCC1)c1ccc(Cl)nc1,6,56.50862225,-0.35543,-0.01376,-9.671747902,-0.374428864,10.52656169 01448986_DHBD, O=C(NS(=O)(=O)NC=C(c1ccc(F)cc1)c1ccc(F)cc1)C(Cl)(Cl)Cl,6,95.59045171,-0.31182,-0.01009,-8.485058748,-0.274563026,11.00786013 01449170_DHBD, O=C(NS(=O)(=O)NCC1CCCCC1)c1ccc(Cl)cc1,6,94.6768477,-0.34207,-0.00437,-9.308203598,-0.118913818,11.75800373 01449284_DHBD, O=C(NS(=O)(=O)NCCCCc1c[nH]cn1)c1c(Cl)cccc1Cl,6,76.42019496,-0.29271,0.01458,-7.965048894,0.396742212,14.24318229 01449366_DHBD, O=C(NS(=O)(=O)NCCCN1CCOCC1)c1cc2ccccc2oc1=O,6,68.45871402,-0.29657,-0.04718,-8.070084898,-1.283833852,6.143729639 01449399_DHBD, O=C(NS(=O)(=O)NCCCc1c[nH]cn1)OCC(Cl)(Cl)Cl,6,21.10864824,-0.3224,0.01974,-8.77295536,0.537153036,14.91988527 01449605_DHBD, O=C(NS(=O)(=O)NCCN1CCOCC1)C1=CCCC1,6,62.61369942,-0.3101,0.00835,-8.43825514,0.22721519,13.42615525 01449617_DHBD, O=C(NS(=O)(=O)NCCN1CCOCC1)c1ccc(-c2ccc(Cl)cc2C(F)(F)F)o1,6,45.75253224,-0.31481,-0.02678,-8.566420834,-0.728721292,8.819066979 01449793_DHBD, O=C(NS(=O)(=O)NCCSCc1[nH]cnc1Br)c1cccc(Cl)c1,6,71.54607828,-0.31488,-0.00696,-8.568325632,-0.189391344,11.41834081 01449903_DHBD, O=C(NS(=O)(=O)NCCc1c[nH]c2ccccc12)c1cc2ccccc2oc1=O,6,9.815017393,-0.27323,-0.0439,-7.434970822,-1.19458046,6.573881917 01450187_DHBD, O=C(NS(=O)(=O)NCCc1ccccn1)c1c(Cl)cccc1Cl,6,61.15651222,-0.33992,0.00158,-9.249699088,0.042994012,12.53831046 01450288_DHBD, O=C(NS(=O)(=O)NCN1CCCCC1)c1cccc([N+](=O)[O-])c1,6,50.7383052,-0.30799,-0.04481,-8.380839086,-1.219342834,6.454540889 01450433_DHBD, O=C(NS(=O)(=O)NC[C@@H]1CCC2=NN(c3ccccc3)[C]N21)c1c(Cl)cccc1Cl,6,34.08274397,-0.30898,0.01146,-8.407778372,0.311842644,13.83401305 01450589_DHBD, O=C(NS(=O)(=O)NC[C@@H]1C[C@@H]2C[C@H]1[C@H]1[C@H]3C=C[C@H](C3)[C@@H]21)OCC(Cl)(Cl)Cl,6,93.1472243,-0.32418,0.02616,-8.821391652,0.711850224,15.76182966 01450616_DHBD, O=C(NS(=O)(=O)NC[C@@H]1C[C@@H]2C[C@H]1[C@H]1[C@H]3C=C[C@H](C3)[C@@H]21)c1ccccc1Br,6,2.768364158,-0.31424,0.00877,-8.550910336,0.238643978,13.48123573 01450658_DHBD, O=C(NS(=O)(=O)NC[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2)c1ccccc1Cl,6,34.659784,-0.34126,0.00645,-9.286162364,0.17551353,13.17698168 01450666_DHBD, O=C(NS(=O)(=O)NCc1c(F)c(F)c(F)c(F)c1F)C(c1ccccc1)c1ccccc1,6,10.82620889,-0.33395,0.01402,-9.08724703,0.381503828,14.16974166 01450880_DHBD, O=C(NS(=O)(=O)NCc1ccc(F)cc1)c1c(Cl)cc(Cl)cc1Cl,6,42.90277486,-0.33633,0.00045,-9.152010162,0.01224513,12.39011775 01451069_DHBD, O=C(NS(=O)(=O)NCc1ccccc1)c1ccccn1,6,45.45767767,-0.33819,-0.01035,-9.202623366,-0.28163799,10.97376269 01451174_DHBD, O=C(NS(=O)(=O)NCc1cccs1)c1ccc(C(F)(F)F)cc1,6,34.42165536,-0.33377,-0.01801,-9.082348978,-0.490077314,9.969199747 01451387_DHBD, O=C(NS(=O)(=O)NS(=O)(=O)c1ncccc1OCC(F)(F)F)c1cccc(C(F)(F)F)c1,6,20.19930513,-0.35313,-0.02892,-9.609161682,-0.786953688,8.538418846 01451670_DHBD, O=C(NS(=O)(=O)N[C@@H](c1ccccc1)P(=O)(Oc1ccccc1)Oc1ccccc1)c1cccc(Cl)c1,6,1.858704716,-0.32355,-0.00812,-8.80424847,-0.220956568,11.26621378 01451822_DHBD, O=C(NS(=O)(=O)N[C@@H]1CCCC[C@H]1n1cncc1-c1ccccc1)c1ccc(Br)cc1,6,78.62353854,-0.29461,-0.01143,-8.016750554,-0.311026302,10.83212718 01452127_DHBD, O=C(NS(=O)(=O)N[C@H]1CC[C@@H](Oc2ccc(C(=O)O)cc2)CC1)C1=CCCC1,6,53.13025145,-0.30862,0.00765,-8.397982268,0.20816721,13.33435446 01452594_DHBD, O=C(NS(=O)(=O)Nc1c(Cl)c(Cl)cc(Cl)c1Cl)c1c(F)cccc1F,6,104.0959422,-0.34144,-0.00575,-9.291060416,-0.15646555,11.57702503 01452644_DHBD, O=C(NS(=O)(=O)Nc1c(Cl)cc(Cl)cc1Cl)c1ccc(Cl)cc1Cl,6,47.57582593,-0.34163,-0.01456,-9.296230582,-0.396197984,10.4216465 01453280_DHBD, O=C(NS(=O)(=O)Nc1cc(Cl)c(OC(F)(F)C(F)F)c(Cl)c1)C12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3,6,7.535413043,-0.34486,0.00159,-9.384123404,0.043266126,12.5396219 01453507_DHBD, O=C(NS(=O)(=O)Nc1cc(Cl)ccc1O)c1ccc([N+](=O)[O-])cc1,6,28.64236984,-0.31249,-0.05423,-8.503290386,-1.475674222,5.219164529 01453878_DHBD, O=C(NS(=O)(=O)Nc1ccc(-c2cn(Cc3ccccn3)nn2)cc1)c1cccc(Cl)c1,6,29.24265192,-0.29609,-0.0069,-8.057023426,-0.18775866,11.42620945 01453938_DHBD, O=C(NS(=O)(=O)Nc1ccc(Br)c(C(F)(F)F)c1)C1CCCCC1,6,12.35572424,-0.33918,-0.00653,-9.229562652,-0.177690442,11.47473272 01453997_DHBD, O=C(NS(=O)(=O)Nc1ccc(Br)cc1)c1ccc(F)cc1,6,8.689905717,-0.31009,-0.00623,-8.437983026,-0.169527022,11.51407592 01454656_DHBD, O=C(NS(=O)(=O)Nc1ccc(O)cc1)c1ccco1,6,16.97072015,-0.29533,0.00143,-8.036342762,0.038912302,12.51863886 01454835_DHBD, O=C(NS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1Cl)c1c(F)cccc1F,6,28.77925285,-0.34128,-0.03663,-9.286706592,-0.996753582,7.527298705 01455447_DHBD, O=C(NS(=O)(=O)Nc1cccc(F)c1F)c1c(Cl)cc(Cl)cc1Cl,6,73.72441393,-0.33504,-0.00209,-9.116907456,-0.056871826,12.05701202 01455591_DHBD, O=C(NS(=O)(=O)Nc1cccc2cnccc12)c1c(Cl)cc(Cl)cc1Cl,6,27.67889128,-0.30833,-0.00993,-8.390090962,-0.270209202,11.02884316 01455963_DHBD, O=C(NS(=O)(=O)Nc1ccccc1/N=C/c1ccccc1)c1cc(F)c(F)c(F)c1F,6,18.03756918,-0.30214,-0.02252,-8.221652396,-0.612800728,9.377740365 01456060_DHBD, O=C(NS(=O)(=O)Nc1ccccc1C#Cc1cc([N+](=O)[O-])ccc1O)c1cccc(F)c1,6,15.16439391,-0.30772,-0.04071,-8.373492008,-1.107776094,6.992231237 01456122_DHBD, O=C(NS(=O)(=O)Nc1ccccc1C(=O)Cc1cccc(Br)c1)C1=CCCC1,6,50.08214292,-0.32946,-0.0293,-8.965067844,-0.79729402,8.488584131 01456177_DHBD, O=C(NS(=O)(=O)Nc1ccccc1C(=O)NCCN1C(=O)c2cccc3cccc(c23)C1=O)c1ccoc1,6,41.21593399,-0.3124,-0.05603,-8.50084136,-1.524654742,4.983105352 01456342_DHBD, O=C(NS(=O)(=O)Nc1ccccn1)c1cccnc1Cl,6,14.76971515,-0.34033,-0.00091,-9.260855762,-0.024762374,12.21176193 01456522_DHBD, O=C(NS(=O)(=O)Nc1nc(-c2ccccc2)cs1)c1c(F)cccc1F,6,10.96571729,-0.29828,-0.00496,-8.116616392,-0.134968544,11.68062878 01456638_DHBD, O=C(NS(=O)(=O)Nc1nc(=O)n(Cc2ccccc2)c(=O)[nH]1)C1CCCCC1,6,33.38879809,-0.323,0.0161,-8.7892822,0.43810354,14.44252115 01456907_DHBD, O=C(NS(=O)(=O)Nc1ncc([N+](=O)[O-])s1)c1cccc(Oc2ccc(C(F)(F)F)cc2Cl)c1,6,35.24603342,-0.33722,-0.03833,-9.176228308,-1.043012962,7.304353926 01457517_DHBD, O=C(NS(=O)(=O)c1ncccc1OCC(F)(F)F)NS(=O)(=O)C(F)(F)F,0,46.210099,-0.35284,-0.00822,-9.601270376,-0.223677708,11.25309938 01457556_DHBD, O=C(N[C@@H](CO)C(=O)O)N[C@@H](Cc1ccccc1)c1ccccc1,0,2.481767146,-0.32342,0.03838,-8.800710988,1.044373532,17.36440919 01457831_DHBD, O=C(N[C@@H](c1ccc(Cl)cc1)[C@@H](NC(=S)NC[C@@H]1CCCCC1=O)c1ccc(Cl)cc1)c1ccccc1,1,8.155823572,-0.30319,0.01426,-8.250224366,0.388034564,14.20121622 01457836_DHBD, O=C(N[C@@H](c1ccc(Cl)cc1)[C@@H](NC(=S)NCc1c(F)c(F)c(F)c(F)c1F)c1ccc(Cl)cc1)c1ccccc1,1,1.005385111,-0.30096,0.00944,-8.189542944,0.256875616,13.5691022 01458608_DHBD, O=C(N[C@@H](c1ccc(Cl)cc1)[C@@H](Nc1c(NCc2ccc(F)cc2)c(=O)c1=O)c1ccc(Cl)cc1)c1ccccc1,2,11.49940332,-0.29881,0.00176,-8.131038434,0.047892064,12.56191638 01458639_DHBD, O=C(N[C@@H](c1ccc(Cl)cc1)[C@@H](Nc1c(NS(=O)(=O)C(F)(F)F)c(=O)c(=O)c1=O)c1ccc(Cl)cc1)c1ccccc1,5,56.2113796,-0.32773,-0.06656,-8.917992122,-1.811190784,3.602159166 01458681_DHBD, O=C(N[C@@H](c1ccc(Cl)cc1)[C@@H](Nc1c(N[C@@H](NC(=O)C(F)(F)F)c2ccccn2)c(=S)c1=S)c1ccc(Cl)cc1)c1ccccc1,3,5.304786595,-0.28095,-0.01583,-7.64504283,-0.430756462,10.25509364 01459498_DHBD, O=C(N[C@@H]1CCCC[C@H]1NC(=S)Nc1c(F)cccc1F)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,1,25.73983166,-0.29632,-0.01282,-8.063282048,-0.348850148,10.64983704 01459627_DHBD, O=C(N[C@@H]1CCCC[C@H]1NS(=O)(=O)NC(=O)c1ccc(CCl)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,6,40.60438361,-0.35394,-0.0179,-9.631202916,-0.48708406,9.983625586 01459843_DHBD, O=C(N[C@@H]1CCCC[C@H]1NS(=O)(=O)Nc1ccccc1Nc1cccc2cccnc12)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,6,57.48306078,-0.2798,-0.01157,-7.61374972,-0.314835898,10.81376703 01460041_DHBD, O=C(N[C@@H]1CCCC[C@H]1Nc1c(NCC(F)(F)F)c1=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,4,23.91747149,-0.29227,-0.01574,-7.953075878,-0.428307436,10.2668966 01460242_DHBD, O=C(N[C@@H]1CCCC[C@H]1Nc1c(NS(=O)(=O)C(F)(F)F)c(=O)c(=O)c1=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,5,57.76945135,-0.33844,-0.07075,-9.209426216,-1.92520655,3.052665859 01461163_DHBD, O=C(N[C@H](NC(=S)NCN1CCCCC1)c1ccccn1)C(F)(F)F,1,12.16317119,-0.28458,0.02329,-7.743820212,0.633753506,15.38544642 01461299_DHBD, O=C(N[C@H](NC(=S)Nc1ccccc1SCc1ccccc1)c1ccccn1)C(F)(F)F,1,11.51445267,-0.28957,0.01328,-7.879605098,0.361367392,14.07269511 01461342_DHBD, O=C(N[C@H](NS(=O)(=O)NC1(C2CC2)CC1)c1ccccn1)C(F)(F)F,6,26.71959941,-0.33519,0.00807,-9.120989166,0.219595998,13.38943494 01461533_DHBD, O=C(N[C@H](NS(=O)(=O)Nc1ncccn1)c1ccccn1)C(F)(F)F,6,63.44507708,-0.33945,0.0026,-9.23690973,0.07074964,12.67207732 01461744_DHBD, O=C(N[C@H](Nc1c(NCCc2cccs2)c1=O)c1ccccn1)C(F)(F)F,4,8.603468685,-0.2968,0.01914,-8.07634352,0.520826196,14.84119887 01461780_DHBD, O=C(N[C@H](Nc1c(NC[C@]23C[C@H]4C[C@H](C[C@H](C4)C2)C3)c1=O)c1ccccn1)C(F)(F)F,4,30.30898025,-0.2807,0.00639,-7.63823998,0.173880846,13.16911304 01461868_DHBD, O=C(N[C@H](Nc1c(N[C@@H](NC(=O)C(F)(F)F)c2ccccn2)c1=O)c1ccccn1)C(F)(F)F,4,1.126017612,-0.30099,0.01209,-8.190359286,0.328985826,13.91663376 01461946_DHBD, O=C(N[C@H](Nc1c(Nc2c(Cl)c(Cl)cc(Cl)c2Cl)c(=O)c1=O)c1ccccn1)C(F)(F)F,2,29.91178139,-0.30212,-0.00331,-8.221108168,-0.090069734,11.89701636 01462160_DHBD, O=C(N[C@H](Nc1c(Nc2ccc([N+](=O)[O-])cc2)c1=O)c1ccccn1)C(F)(F)F,4,63.30746083,-0.30048,-0.0348,-8.176481472,-0.94695672,7.767292201 01462170_DHBD, O=C(N[C@H](Nc1c(Nc2ccc3cc4ccccc4cc3c2)c(=O)c1=O)c1ccccn1)C(F)(F)F,2,13.55143691,-0.27192,-0.02402,-7.399323888,-0.653617828,9.181024384 01462271_DHBD, O=C(N[C@H](Nc1c(Nc2ccccc2B(F)F)c(=S)c1=S)c1ccccn1)C(F)(F)F,3,42.0871765,-0.28388,-0.02487,-7.724772232,-0.676747518,9.069551995 01462352_DHBD, O=C(N[C@H](Nc1c(Nc2ncc([N+](=O)[O-])s2)c1=O)c1ccccn1)C(F)(F)F,4,15.47906493,-0.31558,-0.04432,-8.587373612,-1.206009248,6.518801443 01462862_DHBD, O=C(Nc1c(Cl)cccc1Cl)NC(c1ccc(Cl)cc1)c1ccc(Cl)cc1,0,47.4484936,-0.31842,0.0247,-8.664653988,0.67212158,15.57035944 01462955_DHBD, O=C(Nc1c(F)c(F)c(F)c(F)c1F)N[C@@H]1C(=O)N(C[C@]23C[C@H]4C[C@H](C[C@H](C4)C2)C3)c2ccccc2N(c2ccccc2)C1=O,0,44.19458272,-0.30596,0.01911,-8.325599944,0.520009854,14.83726455 01463296_DHBD, O=C(Nc1c(F)cc(O)cc1F)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O,0,37.29373608,-0.27937,0.04157,-7.602048818,1.131177898,17.78275851 01463376_DHBD, O=C(Nc1c(F)cccc1F)N[C@]12CCC[C@@H](CCC1)C21Oc2ccccc2O1,0,47.18719047,-0.2761,0.04355,-7.51306754,1.18505647,18.0424236 01464499_DHBD, O=C(Nc1c(NC(=O)C2CCCCC2)c1=O)c1ccco1,4,63.61843444,-0.30636,-0.00099,-8.336484504,-0.026939286,12.20127041 01464756_DHBD, O=C(Nc1c(NC(=O)c2c(Cl)cc(Cl)cc2Cl)c(=S)c1=S)Oc1ccccc1,3,49.10828589,-0.29433,-0.03661,-8.009131362,-0.996209354,7.529921584 01465040_DHBD, O=C(Nc1c(NC(=O)c2c(F)cccc2F)c1=O)C1=CCCC1,4,1.650877642,-0.31076,-0.00795,-8.456214664,-0.21633063,11.28850826 01466925_DHBD, O=C(Nc1c(NC(=O)c2cccnc2Cl)c1=O)c1cccs1,4,57.38098556,-0.31288,-0.01766,-8.513902832,-0.480553324,10.01510014 01467246_DHBD, O=C(Nc1c(NC(=S)c2ccccc2)c(=O)c1=O)c1ccoc1,2,51.2044736,-0.31296,-0.0402,-8.516079744,-1.09389828,7.05911467 01467252_DHBD, O=C(Nc1c(NC(=S)c2ccccc2)c(=S)c1=S)C1CCCCC1,3,54.95574299,-0.28608,-0.04611,-7.784637312,-1.254717654,6.284053705 01467606_DHBD, O=C(Nc1c(NC(CO)CO)c(=S)c1=S)c1cccnc1Cl,3,22.61431486,-0.30242,-0.05086,-8.229271588,-1.383971804,5.661119766 01467746_DHBD, O=C(Nc1c(NC(c2cc3ccccc3c3ccccc23)c2cc3ccccc3c3ccccc23)c(=S)c1=S)c1ccc(-c2ccccc2)cc1,3,37.45860654,-0.28154,-0.03368,-7.661097556,-0.916479952,7.914173467 01467884_DHBD, O=C(Nc1c(NC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)c(=O)c1=O)c1ccccc1Cl,2,38.21852207,-0.30638,-0.0199,-8.337028732,-0.54150686,9.721337611 01468226_DHBD, O=C(Nc1c(NC(c2ccccc2)(c2ccccc2)[C@@H]2CCCN2Cc2ccccc2)c(=S)c1=S)c1cc(F)c(F)c(F)c1F,3,36.8281461,-0.28082,-0.03831,-7.641505348,-1.042468734,7.306976806 01468387_DHBD, O=C(Nc1c(NC(c2ccccc2)(c2ccccc2)c2ccccc2)c(=S)c1=S)c1cc(F)c(F)c(F)c1F,3,155.9041386,-0.28175,-0.03569,-7.66681195,-0.971174866,7.650574053 01468601_DHBD, O=C(Nc1c(NC2(C3CC3)CC2)c1=O)c1cccc(C(F)(F)F)c1,4,7.89049337,-0.2988,-0.01128,-8.13076632,-0.306944592,10.85179878 01468912_DHBD, O=C(Nc1c(NC2=NCCS2)c1=O)c1ccc(-c2ccc(Cl)cc2C(F)(F)F)o1,4,0.353758866,-0.2997,-0.03279,-8.15525658,-0.892261806,8.030891616 01469218_DHBD, O=C(Nc1c(NC2CCN(Cc3ccccc3)CC2)c(=O)c1=O)c1ccc(Cl)cc1,2,19.3265496,-0.30187,-0.01744,-8.214305318,-0.474566816,10.04395182 01469299_DHBD, O=C(Nc1c(NC2CCN(Cc3ccccc3)CC2)c1=O)c1ccc(Cl)cc1,4,16.96361008,-0.29092,0.00232,-7.916340488,0.063130448,12.63535701 01469357_DHBD, O=C(Nc1c(NC2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)c(=O)c(=O)c1=O)c1ccco1,5,57.02353115,-0.30724,-0.05327,-8.360430536,-1.449551278,5.345062757 01469585_DHBD, O=C(Nc1c(NC2c3ccccc3C=Cc3ccccc32)c(=S)c1=S)c1ccc([N+](=O)[O-])cc1,3,24.75401376,-0.28432,-0.05764,-7.736745248,-1.568465096,4.771963532 01469998_DHBD, O=C(Nc1c(NCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(=O)c(=O)c1=O)c1ccccc1F,5,54.73514033,-0.32232,-0.05683,-8.770778448,-1.546423862,4.878190162 01470252_DHBD, O=C(Nc1c(NCC(F)(F)F)c1=O)OCC(Cl)(Cl)Cl,4,9.504578779,-0.31533,0.02171,-8.580570762,0.590759494,15.17823892 01470371_DHBD, O=C(Nc1c(NCC2CCCCC2)c(=S)c1=S)C1CCCCC1,3,42.09250954,-0.27809,-0.02404,-7.567218226,-0.654162056,9.178401504 01470392_DHBD, O=C(Nc1c(NCC2CCCCC2)c(=S)c1=S)c1cccc(C(F)(F)F)c1,3,10.10229248,-0.29005,-0.04346,-7.89266657,-1.182607444,6.631585272 01470484_DHBD, O=C(Nc1c(NCCC2=CCCCC2)c(=O)c(=O)c1=O)c1ccco1,5,66.77496233,-0.30244,-0.04666,-8.229815816,-1.269683924,6.211924512 01470532_DHBD, O=C(Nc1c(NCCC2=CCCCC2)c(=S)c1=S)C1CCCCC1,3,32.4675831,-0.27891,-0.02448,-7.589531574,-0.666135072,9.12069815 01470628_DHBD, O=C(Nc1c(NCCCCCc2cnc[nH]2)c(=O)c(=O)c1=O)c1ccc(Cl)cc1Cl,5,55.34439682,-0.30739,-0.04365,-8.364512246,-1.18777761,6.606667914 01471054_DHBD, O=C(Nc1c(NCCCN2CCCC2=O)c1=O)c1cc(F)c(F)c(F)c1F,4,14.34253801,-0.30675,-0.0125,-8.34709695,-0.3401425,10.69180312 01471548_DHBD, O=C(Nc1c(NCCCl)c1=O)c1ccc([N+](=O)[O-])cc1,4,16.99451106,-0.31177,-0.05343,-8.483698178,-1.453905102,5.324079719 01471570_DHBD, O=C(Nc1c(NCCCn2ccnc2)c(=O)c(=O)c1=O)C1CCCCC1,5,48.6918509,-0.3124,-0.05203,-8.50084136,-1.415809142,5.507681301 01471812_DHBD, O=C(Nc1c(NCCN(Cc2ccccn2)Cc2ccccn2)c(=S)c1=S)OCC(Cl)(Cl)Cl,3,32.8745594,-0.27429,-0.01468,-7.463814906,-0.399463352,10.40590922 01471922_DHBD, O=C(Nc1c(NCCN2CCCCC2)c(=O)c(=O)c1=O)c1ccccn1,5,44.37877387,-0.30161,-0.0442,-8.207230354,-1.20274388,6.534538721 01472107_DHBD, O=C(Nc1c(NCCN2CCOCC2)c(=O)c1=O)C1=CCCC1,2,2.530697678,-0.29536,-0.00572,-8.037159104,-0.155649208,11.58095935 01472162_DHBD, O=C(Nc1c(NCCN2CCOCC2)c(=S)c1=S)c1ccc(C(F)(F)F)cc1,3,19.31383722,-0.28456,-0.04293,-7.743275984,-1.168185402,6.701091585 01472474_DHBD, O=C(Nc1c(NCCO)c(=S)c1=S)Oc1ccccc1,3,37.48567569,-0.28729,-0.03091,-7.817563106,-0.841104374,8.277442312 01473091_DHBD, O=C(Nc1c(NCCSCc2ccccn2)c(=O)c1=O)c1ccc(Cl)nc1,2,27.34435581,-0.30173,-0.02374,-8.210495722,-0.645998636,9.2177447 01473168_DHBD, O=C(Nc1c(NCCSCc2ccccn2)c1=O)c1ccc(C(F)(F)F)cc1,4,35.28603539,-0.29717,-0.02084,-8.086411738,-0.567085576,9.598062263 01473392_DHBD, O=C(Nc1c(NCCc2c[nH]cn2)c(=O)c1=O)C(Cl)(Cl)Cl,2,35.77175986,-0.30755,-0.01265,-8.36886607,-0.34422421,10.67213152 01473609_DHBD, O=C(Nc1c(NCCc2ccc(Br)s2)c(=S)c1=S)c1ccc(-c2ccccc2)cc1,3,21.93715188,-0.28318,-0.0383,-7.705724252,-1.04219662,7.308288246 01474096_DHBD, O=C(Nc1c(NCCc2ccccc2)c(=S)c1=S)c1ccc(Cl)cc1,3,18.13105831,-0.28881,-0.04219,-7.858924434,-1.148048966,6.798138135 01474215_DHBD, O=C(Nc1c(NCCc2ccccc2Cl)c(=O)c1=O)c1ccc(CCl)cc1,2,17.14889155,-0.3024,-0.02107,-8.22872736,-0.573344198,9.567899146 01474743_DHBD, O=C(Nc1c(NCN2CCCCC2)c(=S)c1=S)c1ccc(F)cc1,3,28.81707169,-0.28042,-0.02921,-7.630620788,-0.794844994,8.50038709 01474806_DHBD, O=C(Nc1c(NCN2CCOCC2)c(=O)c(=O)c1=O)C1CCCCC1,5,65.34187329,-0.31189,-0.04694,-8.486963546,-1.277303116,6.175204196 01474858_DHBD, O=C(Nc1c(NCN2CCOCC2)c(=O)c1=O)c1ccc(C(F)(F)F)cc1,2,13.57705337,-0.30624,-0.03449,-8.333219136,-0.938521186,7.807946837 01475018_DHBD, O=C(Nc1c(NCS(=O)(=O)O)c(=O)c1=O)c1ccc(Br)cc1,2,2.452789192,-0.32848,-0.03992,-8.938400672,-1.086279088,7.095834987 01475058_DHBD, O=C(Nc1c(NCS(=O)(=O)O)c(=S)c1=S)c1ccc(-c2ccccc2)cc1,3,8.253392488,-0.30096,-0.04797,-8.189542944,-1.305330858,6.040125889 01475281_DHBD, O=C(Nc1c(NC[C@@H](O)c2ccccc2)c1=O)c1ccco1,4,4.670954648,-0.29707,-0.00996,-8.083690598,-0.271025544,11.02490884 01475346_DHBD, O=C(Nc1c(NC[C@@H]2CCC3=NN(c4ccccc4)[C]N32)c(=O)c1=O)c1ccc(F)cc1,2,26.35022086,-0.29906,-0.01572,-8.137841284,-0.427763208,10.26951948 01475408_DHBD, O=C(Nc1c(NC[C@@H]2CCC3=NN(c4ccccc4)[C]N32)c1=O)C1=CCCC1,4,10.11947713,-0.29754,0.00651,-8.096479956,0.177146214,13.18485031 01475471_DHBD, O=C(Nc1c(NC[C@@H]2CCCCC2=O)c(=O)c(=O)c1=O)c1cccc(Oc2ccc(C(F)(F)F)cc2Cl)c1,5,44.5052799,-0.31475,-0.05035,-8.56478815,-1.37009399,5.728003199 01476055_DHBD, O=C(Nc1c(NC[C@@H]2C[C@@H]3C[C@H]2[C@H]2[C@H]4C=C[C@H](C4)[C@@H]32)c1=O)c1ccc(-c2ccccc2)cc1,4,11.16090248,-0.28971,-0.01229,-7.883414694,-0.334428106,10.71934335 01476068_DHBD, O=C(Nc1c(NC[C@@H]2C[C@@H]3C[C@H]2[C@H]2[C@H]4C=C[C@H](C4)[C@@H]32)c1=O)c1cccc(Oc2ccc(C(F)(F)F)cc2Cl)c1,4,13.80823644,-0.29265,-0.0078,-7.96341621,-0.21224892,11.30817986 01476375_DHBD, O=C(Nc1c(NCc2c(F)c(F)c(F)c(F)c2F)c1=O)c1cc2ccccc2oc1=O,4,4.847055667,-0.29611,-0.04869,-8.057567654,-1.324923066,5.945702218 01476455_DHBD, O=C(Nc1c(NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(=O)c1=O)c1cc2ccccc2oc1=O,2,12.94012991,-0.3033,-0.05826,-8.25321762,-1.585336164,4.69065426 01476880_DHBD, O=C(Nc1c(NCc2ccc(Br)cc2)c1=O)c1ccccn1,4,21.17720089,-0.29387,-0.02048,-7.996614118,-0.557289472,9.645274099 01477824_DHBD, O=C(Nc1c(NCc2ccccc2)c1=O)c1ccc(-c2ccc(Cl)cc2C(F)(F)F)o1,4,17.29462617,-0.29705,-0.02826,-8.08314637,-0.768994164,8.624973878 01477865_DHBD, O=C(Nc1c(NCc2ccccc2[N+](=O)[O-])c(=O)c(=O)c1=O)c1ccc(-c2ccccc2)cc1,5,52.10594831,-0.30685,-0.04928,-8.34981809,-1.340977792,5.868327266 01477943_DHBD, O=C(Nc1c(NCc2ccccc2[N+](=O)[O-])c(=S)c1=S)c1cc(F)c(F)c(F)c1F,3,33.6940866,-0.28764,-0.04959,-7.827087096,-1.349413326,5.82767263 01478690_DHBD, O=C(Nc1c(NS(=O)(=O)c2ccc(Cl)cc2)c(=O)c(=O)c1=O)c1ccccn1,5,96.86778015,-0.3293,-0.05695,-8.96071402,-1.54968923,4.862452884 01479261_DHBD, O=C(Nc1c(N[C@@H](CCc2ccccc2)P(=O)(Oc2ccccc2)Oc2ccccc2)c1=O)C12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3,4,53.29329252,-0.28437,0.03038,-7.738105818,0.826682332,16.31525729 01479342_DHBD, O=C(Nc1c(N[C@@H](CO)C(=O)O)c(=O)c1=O)OCc1ccccc1,2,40.47230826,-0.30365,0.01218,-8.26274161,0.331434852,13.92843672 01479496_DHBD, O=C(Nc1c(N[C@@H](CO)Cc2ccccc2)c(=O)c1=O)C1CCCCC1,2,29.39935687,-0.29429,0.01571,-8.008042906,0.427491094,14.391375 01479832_DHBD, O=C(Nc1c(N[C@@H](Cc2ccccc2)c2ccccc2)c(=O)c1=O)c1cccc(Oc2ccc(C(F)(F)F)cc2Cl)c1,2,28.42221589,-0.29983,-0.01542,-8.158794062,-0.419599788,10.30886267 01480113_DHBD, O=C(Nc1c(N[C@@H](c2ccc(Cl)cc2)[C@@H](NC(=O)c2ccccc2)c2ccc(Cl)cc2)c(=O)c1=O)c1cccc(Oc2ccc(C(F)(F)F)cc2Cl)c1,2,15.43416784,-0.30613,-0.03147,-8.330225882,-0.856342758,8.204001679 01480306_DHBD, O=C(Nc1c(N[C@@H](c2ccccc2)P(=O)(Oc2ccccc2)Oc2ccccc2)c1=O)c1cccc(Oc2ccc(C(F)(F)F)cc2Cl)c1,4,72.07805027,-0.29883,-0.00739,-8.131582662,-0.201092246,11.36194889 01480748_DHBD, O=C(Nc1c(N[C@@H]2CCCC[C@H]2P(c2ccccc2)c2ccccc2)c(=O)c1=O)OCC(Cl)(Cl)Cl,2,31.03175268,-0.30127,0.00936,-8.197978478,0.254698704,13.55861068 01480770_DHBD, O=C(Nc1c(N[C@@H]2CCCC[C@H]2P(c2ccccc2)c2ccccc2)c(=O)c1=O)c1cccc(Oc2ccc(C(F)(F)F)cc2Cl)c1,2,38.34064989,-0.29948,-0.01633,-8.149270072,-0.444362162,10.18952165 01480783_DHBD, O=C(Nc1c(N[C@@H]2CCCC[C@H]2P(c2ccccc2)c2ccccc2)c(=S)c1=S)C(c1ccccc1)c1ccccc1,3,31.74498507,-0.28269,-0.02884,-7.692390666,-0.784776776,8.548910365 01481518_DHBD, O=C(Nc1c(N[C@H](C[C@@](O)(C[C@@H](O)c2ccccc2)c2ccccc2)c2ccccc2)c(=O)c(=O)c1=O)c1c(F)cccc1F,5,50.77207934,-0.31207,-0.05392,-8.491861598,-1.467238688,5.259819165 01482050_DHBD, O=C(Nc1c(N[C@H]2CCCc3ccccc32)c(=O)c1=O)c1cccs1,2,15.84725209,-0.29755,-0.02356,-8.09675207,-0.641100584,9.241350618 01482142_DHBD, O=C(Nc1c(N[C@H]2CC[C@@H](Oc3ccc(C(=O)O)cc3)CC2)c(=S)c1=S)OCC(Cl)(Cl)Cl,3,16.81415402,-0.29884,-0.03831,-8.131854776,-1.042468734,7.306976806 01482628_DHBD, O=C(Nc1c(N[C@H]2[C@H]3C[C@@H]4C[C@H](C3)C[C@H]2C4)c1=O)c1cccnc1Cl,4,16.40110908,-0.29264,-0.01522,-7.963144096,-0.414157508,10.33509147 01482888_DHBD, O=C(Nc1c(N[C@]23CCC[C@@H](CCC2)C32Oc3ccccc3O2)c(=S)c1=S)c1ccc(-c2ccc(Cl)cc2C(F)(F)F)o1,3,45.06405137,-0.27931,-0.04003,-7.600416134,-1.089272342,7.081409148 01483187_DHBD, O=C(Nc1c(N[N+](=O)[O-])c(=O)c1=O)c1ccccc1Br,2,47.91280277,-0.33839,-0.03907,-9.208065646,-1.063149398,7.207307376 01483888_DHBD, O=C(Nc1c(Nc2c(-c3ccccc3)nc(-c3ccccc3)nc2-c2ccccc2)c1=O)Oc1ccccc1,4,18.25305756,-0.28663,-0.007,-7.799603582,-0.1904798,11.41309505 01484118_DHBD, O=C(Nc1c(Nc2c(Cl)cc(Cl)cc2Cl)c(=O)c(=O)c1=O)c1ccco1,5,63.43964178,-0.31155,-0.05141,-8.47771167,-1.398938074,5.588990573 01484928_DHBD, O=C(Nc1c(Nc2c(F)cc(F)cc2Br)c(=O)c1=O)C12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3,2,45.92662426,-0.30392,0.00039,-8.270088688,0.010612446,12.38224911 01485082_DHBD, O=C(Nc1c(Nc2c(F)cc(F)cc2F)c(=O)c(=O)c1=O)c1ccccn1,5,58.216066,-0.30715,-0.04967,-8.35798151,-1.351590238,5.817181111 01485094_DHBD, O=C(Nc1c(Nc2c(F)cc(F)cc2F)c(=O)c1=O)OCc1ccccc1,2,43.93526934,-0.30614,0.00366,-8.330497996,0.099593724,12.81108995 01485407_DHBD, O=C(Nc1c(Nc2c(F)cccc2F)c(=O)c(=O)c1=O)c1cccs1,5,40.54564752,-0.31647,-0.04886,-8.611591758,-1.329549004,5.92340774 01485992_DHBD, O=C(Nc1c(Nc2cc(-c3ccccn3)[nH]n2)c1=O)c1ccc(Cl)cc1Cl,4,43.42186977,-0.28975,-0.00766,-7.88450315,-0.208439324,11.32654002 01486190_DHBD, O=C(Nc1c(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(=O)c(=O)c1=O)c1ccc(C(F)(F)F)cc1,5,84.10364904,-0.32536,-0.06651,-8.853501104,-1.809830214,3.608716365 01486334_DHBD, O=C(Nc1c(Nc2cc(CN3CCCC3)c(O)c(CN3CCCC3)c2)c(=O)c(=O)c1=O)C(Cl)(Cl)Cl,5,61.55791341,-0.28404,-0.04956,-7.729126056,-1.348596984,5.831606949 01486809_DHBD, O=C(Nc1c(Nc2cc(Cl)c(OC(F)(F)C(F)F)c(Cl)c2)c1=O)c1ccccc1Br,4,60.35382245,-0.30652,-0.00621,-8.340838328,-0.168982794,11.5166988 01486934_DHBD, O=C(Nc1c(Nc2cc(Cl)c(OC(F)(F)[C@@H](F)C(F)(F)F)cc2Cl)c(=S)c1=S)c1cccnc1Cl,3,38.08951664,-0.29148,-0.0426,-7.931578872,-1.15920564,6.744369101 01487199_DHBD, O=C(Nc1c(Nc2cc(Cl)cc(Cl)c2Cl)c(=O)c1=O)c1ccc(Cl)cc1Cl,2,42.47514416,-0.31478,-0.02612,-8.565604492,-0.710761768,8.905622011 01487557_DHBD, O=C(Nc1c(Nc2cc(Cl)ccc2O)c(=S)c1=S)c1ccc(-c2ccccc2)cc1,3,23.31381279,-0.27756,-0.03044,-7.552796184,-0.828315016,8.339079986 01487648_DHBD, O=C(Nc1c(Nc2cc(F)c(F)c(F)c2F)c(=O)c(=O)c1=O)c1cccc(Cl)c1,5,47.4844855,-0.32895,-0.05774,-8.95119003,-1.571186236,4.758849134 01488309_DHBD, O=C(Nc1c(Nc2cc3cccnc3c3ncccc23)c(=O)c1=O)C1CC1,2,63.60394774,-0.29532,-0.01665,-8.036070648,-0.45306981,10.14755557 01488653_DHBD, O=C(Nc1c(Nc2cc[nH]n2)c(=O)c1=O)c1cccc(Cl)c1,2,29.91476353,-0.29669,-0.02062,-8.073350266,-0.561099068,9.626913941 01489140_DHBD, O=C(Nc1c(Nc2ccc(/N=N/c3ccccc3)cc2)c(=O)c1=O)c1cccc2ccccc12,2,36.14002653,-0.28487,-0.02876,-7.751711518,-0.782599864,8.559401884 01490095_DHBD, O=C(Nc1c(Nc2ccc(C(F)(F)F)cc2)c(=S)c1=S)c1cccnc1Cl,3,64.13003143,-0.29955,-0.04659,-8.15117487,-1.267779126,6.221104592 01491352_DHBD, O=C(Nc1c(Nc2ccc(F)cc2)c(=S)c1=S)OCC(Cl)(Cl)Cl,3,44.52997753,-0.29505,-0.03628,-8.02872357,-0.987229592,7.5731991 01491418_DHBD, O=C(Nc1c(Nc2ccc(F)cc2)c1=O)c1ccccc1,4,14.77307874,-0.28879,-0.00929,-7.858380206,-0.252793906,11.11277532 01491584_DHBD, O=C(Nc1c(Nc2ccc(I)cc2)c1=O)c1cccnc1Cl,4,63.01948348,-0.29343,-0.01706,-7.984641102,-0.464226484,10.09378654 01491672_DHBD, O=C(Nc1c(Nc2ccc(N3CCOCC3)c(F)c2)c(=S)c1=S)C1CC1,3,49.74603693,-0.2719,-0.02903,-7.39877966,-0.789946942,8.523993008 01492703_DHBD, O=C(Nc1c(Nc2ccc([N+](=O)[O-])cc2)c1=O)c1cc(F)c(F)c(F)c1F,4,53.86236003,-0.31383,-0.0388,-8.539753662,-1.05580232,7.242716252 01492811_DHBD, O=C(Nc1c(Nc2ccc([N+](=O)[O-])cc2Cl)c(=S)c1=S)C(Cl)(Cl)Cl,3,43.05112865,-0.31056,-0.05493,-8.450772384,-1.494722202,5.127363738 01493918_DHBD, O=C(Nc1c(Nc2ccc3cccnc3n2)c(=O)c1=O)Oc1ccccc1,2,27.98435034,-0.30459,-0.02439,-8.288320326,-0.663686046,9.132501109 01494090_DHBD, O=C(Nc1c(Nc2ccc3oc(=O)ccc3c2)c(=O)c1=O)c1ccc(Cl)cc1,2,56.47735314,-0.30197,-0.02917,-8.217026458,-0.793756538,8.50563285 01495155_DHBD, O=C(Nc1c(Nc2cccc(F)c2F)c(=O)c(=O)c1=O)OCc1ccccc1,5,63.15927612,-0.31119,-0.04716,-8.467915566,-1.283289624,6.146352519 01495785_DHBD, O=C(Nc1c(Nc2cccc3cnccc23)c(=O)c1=O)c1cccc2ccccc12,2,44.10366671,-0.29707,-0.02361,-8.083690598,-0.642461154,9.234793419 01496447_DHBD, O=C(Nc1c(Nc2ccccc2-c2nc3ccccc3c3nc4ccccc4n23)c(=S)c1=S)Oc1ccccc1,3,16.97886156,-0.28082,-0.03774,-7.641505348,-1.026958236,7.381728879 01496580_DHBD, O=C(Nc1c(Nc2ccccc2/N=C/c2c3ccccc3cc3ccccc23)c(=O)c1=O)c1ccc(Cl)cc1Cl,2,34.87452762,-0.28627,-0.05012,-7.789807478,-1.363835368,5.758166316 01498000_DHBD, O=C(Nc1c(Nc2ccccc2C(=O)NCCN2C(=O)c3cccc4cccc(c34)C2=O)c(=O)c1=O)c1ccccc1,2,52.29838847,-0.28947,-0.05001,-7.876883958,-1.360842114,5.772592155 01498130_DHBD, O=C(Nc1c(Nc2ccccc2NS(=O)(=O)c2ccccc2)c(=O)c1=O)c1c(Cl)cccc1Cl,2,75.54720707,-0.31539,-0.01098,-8.582203446,-0.298781172,10.89114198 01498182_DHBD, O=C(Nc1c(Nc2ccccc2NS(=O)(=O)c2ccccc2)c(=S)c1=S)c1ccc(Cl)nc1,3,34.02700452,-0.29807,-0.05234,-8.110901998,-1.424244676,5.467026665 01499113_DHBD, O=C(Nc1c(Nc2nc(-c3ccc(Br)cc3)cs2)c(=O)c1=O)c1cccc(F)c1,2,70.58048402,-0.29858,-0.02356,-8.124779812,-0.641100584,9.241350618 01500007_DHBD, O=C(Nc1c(Nc2nc(=O)n(Cc3ccccc3)c(=O)[nH]2)c1=O)c1cccnc1Cl,4,8.071275498,-0.32542,-0.03243,-8.855133788,-0.882465702,8.078103451 01500800_DHBD, O=C(Nc1c(Nc2nc[nH]n2)c1=O)c1ccc2ccccc2c1,4,56.25126136,-0.29136,-0.01217,-7.928313504,-0.331162738,10.73508063 01500803_DHBD, O=C(Nc1c(Nc2nc[nH]n2)c1=O)c1cccc(F)c1,4,63.22175256,-0.29785,-0.0063,-8.10491549,-0.17143182,11.50489584 01500857_DHBD, O=C(Nc1c(Nc2ncc([N+](=O)[O-])s2)c(=O)c1=O)C(c1ccccc1)c1ccccc1,2,10.73448879,-0.32267,-0.05766,-8.780302438,-1.569009324,4.769340653 01502300_DHBD, O=C(Nc1c(Nc2nnc(/C=C/c3ccccc3)s2)c(=O)c(=O)c1=O)c1ccccn1,5,58.11266821,-0.29609,-0.04928,-8.057023426,-1.340977792,5.868327266 01502837_DHBD, O=C(Nc1c(Nc2nonc2-c2ccc(Cl)cc2)c(=S)c1=S)[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2,3,43.77022837,-0.30454,-0.04154,-8.286959756,-1.130361556,6.883381727 01503847_DHBD, O=C(Nc1cc(CN2CCCC2)c(O)c(CN2CCCC2)c1)Nc1ccccc1B(F)F,0,22.94021313,-0.27454,0.00567,-7.470617756,0.154288638,13.07468937 01503900_DHBD, O=C(Nc1cc(Cl)c(F)c(Cl)c1F)NC1c2ccccc2C=Cc2ccccc21,0,22.61988061,-0.30023,-0.00781,-8.169678622,-0.212521034,11.30686842 01504014_DHBD, O=C(Nc1cc(Cl)c(OC(F)(F)C(F)F)c(Cl)c1)N[C@H]1c2ccccc2C[C@H]1O,0,11.91555813,-0.31371,0.02393,-8.536488294,0.651168802,15.46937857 01504105_DHBD, O=C(Nc1cc(Cl)c(OC(F)(F)C(F)F)c(Cl)c1)Nc1nc[nH]n1,0,28.34050796,-0.31359,0.02309,-8.533222926,0.628311226,15.35921762 01504573_DHBD, O=C(Nc1cc(Cl)ccc1O)NC(c1ccc(Cl)cc1)c1ccc(Cl)cc1,0,23.07203779,-0.29552,0.02478,-8.041512928,0.674298492,15.58085096 01504613_DHBD, O=C(Nc1cc(Cl)ccc1O)N[C@H]1c2ccccc2C[C@H]1O,0,37.40401336,-0.29827,0.03532,-8.116344278,0.961106648,16.96310859 01504887_DHBD, O=C(Nc1cc([N+](=O)[O-])ccc1Cl)N[C@H]1CC[C@@H](Oc2ccc(C(=O)O)cc2)CC1,0,52.6086923,-0.3153,-0.03794,-8.57975442,-1.032400516,7.355500081 01505063_DHBD, O=C(Nc1cc2cccnc2c2ncccc12)N[N+](=O)[O-],0,59.69700472,-0.31646,-0.01904,-8.611319644,-0.518105056,9.83412144 01505116_DHBD, O=C(Nc1cc[n+]([O-])cc1)N[C@H]1c2ccccc2C[C@H]1O,0,24.75742095,-0.27134,0.02312,-7.383541276,0.629127568,15.36315194 01505236_DHBD, O=C(Nc1cc[nH]n1)NC(CO)CO,0,28.72731526,-0.30065,0.07571,-8.18110741,2.060175094,22.26001423 01505416_DHBD, O=C(Nc1ccc(-c2ccc(I)cc2)cc1)N[C@H]1c2ccccc2C[C@H]1O,0,28.12410049,-0.28359,0.01519,-7.716880926,0.413341166,14.32318012 01505496_DHBD, O=C(Nc1ccc(-c2ccc(I)cc2)cc1)Nc1ccccc1/N=C/c1ccc([N+](=O)[O-])cc1,0,25.17940974,-0.28662,-0.05746,-7.799331468,-1.563567044,4.79556945 01505514_DHBD, O=C(Nc1ccc(-c2ccc(I)cc2)cc1)Nc1nc(-c2ccc(Cl)c(Cl)c2Cl)c(-n2cncn2)s1,0,0.640639163,-0.29377,-0.00305,-7.993892978,-0.08299477,11.9311138 01506392_DHBD, O=C(Nc1ccc(C(=O)C(F)(F)F)cc1)Nc1c(Cl)cccc1Cl,0,43.17200096,-0.319,-0.02257,-8.6804366,-0.614161298,9.371183165 01506817_DHBD, O=C(Nc1ccc(C(=O)O)cc1)Nc1ncccc1-c1ccccc1,0,45.59748393,-0.30267,0.00722,-8.236074438,0.196466308,13.27796255 01506887_DHBD, O=C(Nc1ccc(C(F)(F)F)cc1)Nc1c(F)c(F)nc(F)c1F,0,46.11688428,-0.33072,-0.0034,-8.999354208,-0.09251876,11.8852134 01507001_DHBD, O=C(Nc1ccc(CCO)cc1)NC1(C2CC2)CC1,0,32.28071554,-0.28831,0.05314,-7.845318734,1.446013796,19.30009444 01507227_DHBD, O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)Nc1c(F)cccc1F,0,41.51513657,-0.31091,0.01472,-8.460296374,0.400551808,14.26154245 01507344_DHBD, O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)N[C@@H]1CCCC[C@H]1n1cncc1-c1ccccc1,0,27.10189008,-0.30536,-0.02435,-8.309273104,-0.66259759,9.137746868 01507416_DHBD, O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)Nc1ccccc1/N=C/c1c2ccccc2cc2ccccc12,0,27.72920773,-0.2775,-0.0328,-7.5511635,-0.89253392,8.029580176 01507790_DHBD, O=C(Nc1ccc(Cl)cc1)Nc1c(-c2ccccc2)cccc1-c1ccccc1,0,41.28094296,-0.29621,0.02194,-8.060288794,0.597018116,15.20840204 01509232_DHBD, O=C(Nc1ccc(F)c(Cl)c1)Nc1c(F)cc(O)cc1F,0,39.72815617,-0.30117,0.03196,-8.195257338,0.869676344,16.52246479 01509523_DHBD, O=C(Nc1ccc(F)cc1)Nc1ccc2ccccc2c1,0,0.345551208,-0.27981,0.01389,-7.614021834,0.377966346,14.15269294 01510044_DHBD, O=C(Nc1ccc(N2CCOCC2)cc1)Nc1ccccc1C#Cc1ccccc1C(=O)CC(=O)c1ccccc1,0,4.091377414,-0.24901,-0.02414,-6.775910714,-0.656883196,9.165287105 01510072_DHBD, O=C(Nc1ccc(N2CCOCC2)cc1)Nc1nnc(-c2ccccc2F)s1,0,1.290364515,-0.26253,0.00639,-7.143808842,0.173880846,13.16911304 01510134_DHBD, O=C(Nc1ccc(NC(=O)c2ccc(F)cc2)cc1)Nc1c(Cl)cccc1Cl,0,45.27753348,-0.28249,0.00901,-7.686948386,0.245174714,13.51271028 01510147_DHBD, O=C(Nc1ccc(NC(=O)c2ccc(F)cc2)cc1)Nc1cc(CN2CCCC2)c(O)c(CN2CCCC2)c1,0,28.73619081,-0.26942,0.01105,-7.331295388,0.30068597,13.78024402 01510191_DHBD, O=C(Nc1ccc(NC(=O)c2ccc(F)cc2)cc1)Nc1ccc2oc(=O)ccc2c1,0,20.54280739,-0.28443,-0.01591,-7.739738502,-0.432933374,10.24460212 01510441_DHBD, O=C(Nc1ccc(NC(=S)Nc2ccc3cccnc3c2O)cc1)c1ccc(F)cc1,1,49.73692564,-0.27751,-0.00437,-7.551435614,-0.118913818,11.75800373 01510598_DHBD, O=C(Nc1ccc(NS(=O)(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1)c1ccc(F)cc1,6,2.33370668,-0.30061,-0.00706,-8.180018954,-0.192112484,11.40522641 01510606_DHBD, O=C(Nc1ccc(NS(=O)(=O)NCc2ccccc2)cc1)c1ccc(F)cc1,6,25.09471325,-0.2938,0.00313,-7.99470932,0.085171682,12.74158364 01510812_DHBD, O=C(Nc1ccc(Nc2c(NC(=O)c3c(F)cccc3F)c2=O)cc1)c1ccc(F)cc1,4,2.280244355,-0.27696,-0.00363,-7.536469344,-0.098777382,11.85505028 01510824_DHBD, O=C(Nc1ccc(Nc2c(NC(=O)c3ccc(-c4ccc(Cl)cc4C(F)(F)F)o3)c2=O)cc1)c1ccc(F)cc1,4,58.39429779,-0.27878,-0.02432,-7.585994092,-0.661781248,9.141681188 01511281_DHBD, O=C(Nc1ccc(Nc2c(N[C@H](CO)c3ccccc3)c(=O)c(=O)c2=O)cc1)c1ccc(F)cc1,5,59.02850266,-0.28415,-0.03787,-7.73211931,-1.030495718,7.36468016 01511494_DHBD, O=C(Nc1ccc(Nc2c(Nc3ccc(C(=O)O)c(O)c3)c(=O)c2=O)cc1)c1ccc(F)cc1,2,25.80177564,-0.28357,-0.01484,-7.716336698,-0.403817176,10.38492619 01511626_DHBD, O=C(Nc1ccc(Nc2c(Nc3cccc(Cl)c3Cl)c(=O)c2=O)cc1)c1ccc(F)cc1,2,49.34991764,-0.28104,-0.00613,-7.647491856,-0.166805882,11.52719032 01511915_DHBD, O=C(Nc1ccc(O)cc1)Nc1cc2ccc(O)cc2oc1=O,0,0.813556218,-0.27536,-0.00595,-7.492931104,-0.16190783,11.55079623 01511942_DHBD, O=C(Nc1ccc(O)cc1)Nc1ccc(OC(F)(F)F)cc1,0,26.74287032,-0.28548,0.03543,-7.768310472,0.964099902,16.97753443 01512765_DHBD, O=C(Nc1ccc2c(c1)CC[C@@]21OC(=O)NC1=O)NC(c1ccc2ccccc2c1)c1ccc2ccccc2c1,0,27.02588196,-0.288,0.0096,-7.8368832,0.26122944,13.59008524 01512805_DHBD, O=C(Nc1ccc2c(c1)CC[C@@]21OC(=O)NC1=O)N[C@]12CCC[C@@H](CCC1)C21Oc2ccccc2O1,0,29.65564583,-0.29538,0.03549,-8.037703332,0.965732586,16.98540307 01512896_DHBD, O=C(Nc1ccc2c(c1)CC[C@@]21OC(=O)NC1=O)Nc1ncc[nH]1,0,0.049493035,-0.28886,0.02056,-7.860285004,0.559466384,15.02742334 01513204_DHBD, O=C(Nc1ccc2ccccc2c1)Nc1cccc2cccnc12,0,0.315123872,-0.27431,-0.00618,-7.464359134,-0.168166452,11.52063312 01513279_DHBD, O=C(Nc1ccc2ccccc2c1-c1c(P(c2ccccc2)c2ccccc2)ccc2ccccc12)N[C@@H](c1ccc(Cl)cc1)[C@@H](NC(=O)c1ccccc1)c1ccc(Cl)cc1,0,18.61236578,-0.28646,-0.00067,-7.794977644,-0.018231638,12.24323649 01513511_DHBD, O=C(Nc1ccc2cccnc2n1)Nc1ccccc1C#Cc1ccccc1C(=O)CC(=O)c1ccccc1,0,47.30543936,-0.28931,-0.03379,-7.872530134,-0.919473206,7.899747628 01513555_DHBD, O=C(Nc1ccc2oc(=O)ccc2c1)NC1([C@H]2CCCS2(=O)=O)CCCCC1,0,23.94535659,-0.28848,-0.00755,-7.849944672,-0.20544607,11.34096585 01513966_DHBD, O=C(Nc1cccc(/N=N/c2cccc([N+](=O)[O-])c2)c1)Nc1ccccc1/N=C/c1ccc([N+](=O)[O-])cc1[N+](=O)[O-],0,24.50148528,-0.30379,-0.0804,-8.266551206,-2.18779656,1.787126382 01514490_DHBD, O=C(Nc1cccc(Cl)c1Cl)N[C@@H]1C(=O)N(C[C@]23C[C@H]4C[C@H](C[C@H](C4)C2)C3)c2ccccc2N(c2ccccc2)C1=O,0,11.60711896,-0.30681,0.01408,-8.348729634,0.383136512,14.1776103 01514632_DHBD, O=C(Nc1cccc2cc(C(=O)Nc3ccccc3)[nH]c12)NC(CO)CO,0,16.64966706,-0.27831,0.00156,-7.573204734,0.042449784,12.53568758 01514718_DHBD, O=C(Nc1cccc2cc[nH]c12)N[C@H](C[C@@](O)(C[C@@H](O)c1ccccc1)c1ccccc1)c1ccccc1,0,16.36684688,-0.27485,0.04079,-7.47905329,1.109953006,17.6804662 01514790_DHBD, O=C(Nc1cccc2cnccc12)NC(CO)(CO)CO,0,28.50621038,-0.29559,-0.00432,-8.043417726,-0.117553248,11.76456093 01514851_DHBD, O=C(Nc1ccccc1)NC(c1cc2ccccc2c2ccccc12)c1cc2ccccc2c2ccccc12,0,12.53697155,-0.28463,0.00417,-7.745180782,0.113471538,12.87797338 01516338_DHBD, O=C(Nc1ccccc1)Nc1ccc(C(F)(F)F)cc1,0,23.21455988,-0.30139,0.02165,-8.201243846,0.58912681,15.17037028 01516499_DHBD, O=C(Nc1ccccc1)c1cc2cccc(NC(=S)NC[C@@H]3CCCCC3=O)c2[nH]1,1,7.186792514,-0.29487,-0.00424,-8.023825518,-0.115376336,11.77505245 01517507_DHBD, O=C(Nc1ccccc1)c1cc2cccc(Nc3c(Nc4cc(Cl)ccc4O)c(=O)c3=O)c2[nH]1,2,47.89975267,-0.28091,-0.01385,-7.643954374,-0.37687789,10.51475873 01517651_DHBD, O=C(Nc1ccccc1)c1cc2cccc(Nc3c(Nc4ccc5ccc6cccc7ccc4c5c67)c(=O)c3=O)c2[nH]1,2,42.8961273,-0.26654,-0.02578,-7.252926556,-0.701509892,8.950210966 01517911_DHBD, O=C(Nc1ccccc1-c1ccc2ccccc2n1)NC1([C@H]2CCCS2(=O)=O)CCCCC1,0,25.26859412,-0.28941,-0.00294,-7.875251274,-0.080001516,11.94553964 01517996_DHBD, O=C(Nc1ccccc1-c1ccccc1)NC(c1ccc2ccccc2c1)c1ccc2ccccc2c1,0,53.09292011,-0.28751,0.00756,-7.823549614,0.205718184,13.3225515 01518239_DHBD, O=C(Nc1ccccc1/N=C/c1c2ccccc2cc2ccccc12)Nc1ccc(F)c(F)c1F,0,21.83859711,-0.27694,-0.03209,-7.535925116,-0.873213826,8.122692407 01518287_DHBD, O=C(Nc1ccccc1/N=C/c1ccc(Cl)cc1)N[C@@H](CO)C(=O)O,0,42.9172756,-0.28993,-0.01535,-7.889401202,-0.41769499,10.31804275 01518511_DHBD, O=C(Nc1ccccc1/N=C/c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])N[C@H]1[C@H]2C[C@@H]3C[C@H](C2)C[C@H]1C3,0,16.19688298,-0.2902,-0.07089,-7.89674828,-1.929016146,3.034305701 01518691_DHBD, O=C(Nc1ccccc1B(F)F)N[C@@H](Cc1c[nH]cn1)C(=O)O,0,10.64066604,-0.30868,0.03615,-8.399614952,0.98369211,17.0719581 01518877_DHBD, O=C(Nc1ccccc1C#Cc1ccccc1/C([O-])=C/C(=O)c1ccccc1)NC1([C@H]2CCCS2(=O)=O)CCCCC1,0,20.59408,-0.28842,-0.02998,-7.848311988,-0.815797772,8.39940622 01518992_DHBD, O=C(Nc1ccccc1C#Cc1ccccc1B(O)O)N[C@@H](CO)Cc1ccccc1,0,6.5850622,-0.28577,-0.00327,-7.776201778,-0.088981278,11.90226212 01519384_DHBD, O=C(Nc1ccccc1NC(=O)c1ccccc1)N[C@@H](CO)Cc1ccccc1,0,26.64695836,-0.29362,0.01773,-7.989811268,0.482458122,14.65628585 01519459_DHBD, O=C(Nc1ccccc1NC(=O)c1ccccc1)Nc1nonc1CO,0,5.557848717,-0.30026,-0.00618,-8.170494964,-0.168166452,11.52063312 01519579_DHBD, O=C(Nc1ccccc1NC(=S)N[C@H]1[C@H]2C[C@@H]3C[C@H](C2)C[C@H]1C3)c1ccccc1,1,14.60796835,-0.2772,0.01228,-7.54300008,0.334155992,13.94155112 01519616_DHBD, O=C(Nc1ccccc1NC(=S)Nc1cc[n+]([O-])cc1)c1ccccc1,1,43.89839804,-0.28304,-0.01039,-7.701914656,-0.282726446,10.96851693 01519809_DHBD, O=C(Nc1ccccc1NS(=O)(=O)NCc1ccc(Cl)cc1)c1ccccc1,6,21.81203482,-0.31567,-0.00157,-8.589822638,-0.042721898,12.1252069 01519860_DHBD, O=C(Nc1ccccc1NS(=O)(=O)Nc1c(F)cc(F)cc1Br)c1ccccc1,6,22.98656863,-0.30769,-0.00098,-8.372675666,-0.026667172,12.20258185 01519965_DHBD, O=C(Nc1ccccc1NS(=O)(=O)Nc1nccs1)c1ccccc1,6,31.51147011,-0.30103,0.01514,-8.191447742,0.411980596,14.31662293 01520128_DHBD, O=C(Nc1ccccc1Nc1c(NC(=O)c2ccc(-c3ccccc3)cc2)c(=O)c1=O)c1ccccc1,2,24.71741705,-0.28899,-0.02597,-7.863822486,-0.706680058,8.925293609 01520145_DHBD, O=C(Nc1ccccc1Nc1c(NC(=O)c2ccc(Cl)cc2)c(=S)c1=S)c1ccccc1,3,58.12246885,-0.28163,-0.03194,-7.663546582,-0.869132116,8.142364005 01520193_DHBD, O=C(Nc1ccccc1Nc1c(NC(=O)c2ccccc2)c(=S)c1=S)c1ccccc1,3,21.15470011,-0.28035,-0.03455,-7.62871599,-0.94015387,7.800078198 01520594_DHBD, O=C(Nc1ccccc1Nc1c(N[C@H](Cc2c[nH]c3ccccc23)C(=O)O)c1=O)c1ccccc1,4,6.984346177,-0.28036,0.0008,-7.628988104,0.02176912,12.43601815 01520600_DHBD, O=C(Nc1ccccc1Nc1c(N[C@H]2CCCc3ccccc32)c(=O)c1=O)c1ccccc1,2,5.265811865,-0.268,-0.01335,-7.2926552,-0.36327219,10.58033073 01521664_DHBD, O=C(Nc1cccs1)Nc1nc(-c2ccccc2)cs1,0,0.102368975,-0.28098,0.01893,-7.645859172,0.515111802,14.81365864 01521785_DHBD, O=C(Nc1nc(-c2ccc(Br)cc2)cs1)Nc1ccccc1Nc1cccc2cccnc12,0,9.740597857,-0.27807,-0.00549,-7.566673998,-0.149390586,11.61112247 01521839_DHBD, O=C(Nc1nc(-c2ccc(Cl)c(Cl)c2Cl)c(-n2cncn2)s1)N[C@H](CO)c1ccccc1,0,20.01522912,-0.30802,0.00336,-8.381655428,0.091430304,12.77174676 01521920_DHBD, O=C(Nc1nc(-c2ccccc2)cs1)NC(CO)(CO)CO,0,23.06026851,-0.27866,0.02551,-7.582728724,0.694162814,15.67658607 01522221_DHBD, O=C(Nc1nc(-c2ccccc2)nc2ccccc12)N[PH](c1ccccc1)(c1ccccc1)c1ccccc1,0,175.1408886,-0.29498,-0.00675,-8.026818772,-0.18367695,11.44588104 01522622_DHBD, O=C(Nc1nc2ccccc2[nH]1)NS(=O)(=O)c1ccccc1Cl,0,22.64506265,-0.29344,-0.0055,-7.984913216,-0.1496627,11.60981103 01523458_DHBD, O=C(Nc1nccs1)NS(=O)(=O)C(F)(F)F,0,44.65798864,-0.3336,0.01113,-9.07772304,0.302862882,13.79073554 01523505_DHBD, O=C(Nc1nccs1)Nc1c(F)cccc1F,0,33.7428124,-0.30077,0.02725,-8.184372778,0.74151065,15.90477661 01523722_DHBD, O=C(Nc1nnc(-c2ccc(Cl)cc2Cl)s1)N[C@@H]1c2ccccc2C[C@@H]1O,0,5.454204249,-0.30664,0.00261,-8.344103696,0.071021754,12.67338876 01524302_DHBD, O=C(Nc1nncs1)N[C@@H](CO)Cc1ccccc1,0,11.70857762,-0.32483,0.02961,-8.839079062,0.805729554,16.21427642 01524617_DHBD, O=C(Nc1nonc1CO)Nc1c(F)cccc1F,0,41.80621922,-0.32591,0.013,-8.868467374,0.3537482,14.03597479 01525010_DHBD, O=C(O)CCCNC(=S)NCCCC(=O)O,1,7.087012981,-0.29363,0.0577,-7.990083382,1.57009778,19.89811102 01525039_DHBD, O=C(O)CCCNC(=S)NCS(=O)(=O)O,1,31.47790255,-0.33218,0.0208,-9.039082852,0.56599712,15.05889789 01525375_DHBD, O=C(O)CCCNS(=O)(=O)N[C@@H]1CCc2ccccc21,6,11.83901359,-0.32358,0.04375,-8.805064812,1.19049875,18.0686524 01526019_DHBD, O=C(O)CCCNc1c(NCc2ccc(F)cc2)c(=O)c1=O,2,29.17250803,-0.28756,0.024,-7.824910184,0.6530736,15.47855865 01526605_DHBD, O=C(O)CCCNc1c(Nc2cccs2)c1=O,4,17.37205738,-0.27716,0.04068,-7.541911624,1.106959752,17.66604036 01526776_DHBD, O=C(O)CCNC(=O)NC1([C@H]2CCCS2(=O)=O)CCCCC1,0,11.59103173,-0.33311,0.08194,-9.064389454,2.229702116,23.07704127 01527156_DHBD, O=C(O)CCNC(=S)N[C@@H]1c2ccccc2C[C@@H]1O,1,14.35823155,-0.31665,0.03456,-8.61648981,0.940425984,16.86343916 01527626_DHBD, O=C(O)CCNc1c(NC(=O)C2CC2)c(=O)c(=O)c1=O,5,55.99305203,-0.31552,-0.04934,-8.585740928,-1.342610476,5.860458627 01527691_DHBD, O=C(O)CCNc1c(NC(=O)Oc2ccccc2)c(=O)c1=O,2,3.628762722,-0.30654,0.00408,-8.341382556,0.111022512,12.86617043 01527867_DHBD, O=C(O)CCNc1c(NC2=NCCS2)c(=O)c1=O,2,29.03059623,-0.2946,0.00728,-8.01647844,0.198098992,13.28583119 01528067_DHBD, O=C(O)CCNc1c(NC[C@]23C[C@H]4C[C@H](C[C@H](C4)C2)C3)c(=O)c1=O,2,11.09118687,-0.28193,0.0345,-7.671710002,0.9387933,16.85557052 01528118_DHBD, O=C(O)CCNc1c(NCc2cccs2)c(=O)c(=O)c1=O,5,44.35561224,-0.29646,-0.03303,-8.067091644,-0.898792542,7.999417059 01528387_DHBD, O=C(O)CCNc1c(Nc2cc[n+]([O-])cc2)c(=O)c1=O,2,18.72874324,-0.27273,-0.00702,-7.421365122,-0.191024028,11.41047217 01529035_DHBD, O=C(O)CNC(=O)CNC(=O)Nc1ccccc1/N=C/c1ccc([N+](=O)[O-])cc1[N+](=O)[O-],0,28.20441058,-0.3044,-0.06077,-8.28315016,-1.653636778,4.361482852 01529146_DHBD, O=C(O)CNC(=O)CNC(=S)NC1CCN(Cc2ccccc2)CC1,1,13.98399658,-0.29426,0.0384,-8.007226564,1.04491776,17.36703207 01529767_DHBD, O=C(O)CNC(=O)CNc1c(NC(=O)[C@]23C[C@H]4C[C@H](C[C@H](C4)C2)C3)c(=O)c(=O)c1=O,5,44.26821917,-0.31447,-0.05007,-8.557168958,-1.362474798,5.764723516 01530371_DHBD, O=C(O)CNC(=O)CNc1c(Nc2c(F)cc(O)cc2F)c(=O)c(=O)c1=O,5,46.76169803,-0.28604,-0.04136,-7.783548856,-1.125463504,6.906987645 01530428_DHBD, O=C(O)CNC(=O)CNc1c(Nc2cc(Cl)ccc2O)c(=O)c1=O,2,19.07059646,-0.2902,-0.00106,-7.89674828,-0.028844084,12.19209033 01530761_DHBD, O=C(O)CNC(=O)CNc1c(Nc2nc(-c3ccccc3)nc3ccccc23)c(=S)c1=S,3,35.43466946,-0.28714,-0.04319,-7.813481396,-1.175260366,6.666994148 01531316_DHBD, O=C(O)CNC(=S)Nc1c(F)cc(O)cc1F,1,19.34954981,-0.29566,0.03543,-8.045322524,0.964099902,16.97753443 01531467_DHBD, O=C(O)CNS(=O)(=O)NC(=O)c1ccc(-c2ccccc2)cc1,6,43.67068119,-0.32442,-0.02267,-8.827922388,-0.616882438,9.358068767 01531757_DHBD, O=C(O)CNc1c(NC(=O)C2CC2)c(=O)c(=O)c1=O,5,45.11784499,-0.31645,-0.05154,-8.61104753,-1.402475556,5.571941855 01532186_DHBD, O=C(O)CNc1c(NC[C@@H]2C[C@@H]3C[C@H]2[C@H]2[C@H]4C=C[C@H](C4)[C@@H]32)c(=O)c1=O,2,5.350388348,-0.28786,0.0304,-7.833073604,0.82722656,16.31788017 01532330_DHBD, O=C(O)CNc1c(N[C@H](CO)c2ccccc2)c(=O)c1=O,2,26.00862929,-0.29605,0.01874,-8.05593497,0.509941636,14.78874128 01532558_DHBD, O=C(O)CNc1c(Nc2ccc(CCO)cc2)c(=O)c1=O,2,21.12199539,-0.28755,0.01303,-7.82463807,0.354564542,14.03990911 01532601_DHBD, O=C(O)CNc1c(Nc2ccc(NC(=O)c3ccc(F)cc3)cc2)c(=O)c(=O)c1=O,5,41.21437812,-0.28829,-0.03752,-7.844774506,-1.020971728,7.410580556 01532838_DHBD, O=C(O)CNc1c(Nc2nc3ccccc3s2)c(=O)c1=O,2,0.011690498,-0.2923,-0.00544,-7.95389222,-0.148030016,11.61767967 01533159_DHBD, O=C(O)[C@@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)NCCN(Cc1ccccn1)Cc1ccccn1,6,28.24666908,-0.28908,0.02588,-7.866271512,0.704231032,15.72510935 01534086_DHBD, O=C(O)[C@@H](Cc1c[nH]c2ccccc12)Nc1c(Nc2ccccc2/N=C/c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1=O,4,22.18857934,-0.27526,-0.06606,-7.490209964,-1.797585084,3.66773116 01534165_DHBD, O=C(O)[C@@H](Cc1c[nH]c2ccccc12)Nc1c(Nc2nc3ccccc3s2)c(=S)c1=S,3,35.96675067,-0.28162,-0.02425,-7.663274468,-0.65987645,9.150861267 01534177_DHBD, O=C(O)[C@@H](Cc1c[nH]c2ccccc12)Nc1c(Nc2ncc[nH]2)c(=S)c1=S,3,7.842795209,-0.27436,-0.03044,-7.465719704,-0.828315016,8.339079986 01534212_DHBD, O=C(O)[C@@H](Cc1c[nH]c2ccccc12)Nc1c(Nc2nnc(C(F)(F)F)s2)c(=O)c1=O,2,21.81289975,-0.28186,-0.02369,-7.669805204,-0.644638066,9.2243019 01534818_DHBD, O=C(O)[C@@H](Cc1ccccc1)Nc1c(NCCN2CCOCC2)c1=O,4,31.5426343,-0.27826,0.04653,-7.571844164,1.266146442,18.43323269 01535216_DHBD, O=C(O)[C@@H](Cc1ccccc1)Nc1c(Nc2ccc(-c3ccc(I)cc3)cc2)c(=O)c1=O,2,34.05900077,-0.27905,-0.00232,-7.59334117,-0.063130448,12.02684891 01535222_DHBD, O=C(O)[C@@H](Cc1ccccc1)Nc1c(Nc2ccc(-c3cn(Cc4ccccn4)nn3)cc2)c1=O,4,6.470244499,-0.26812,0.02272,-7.295920568,0.618243008,15.31069435 01535622_DHBD, O=C(O)[C@H](CO)NC(=S)NC[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2,1,14.47781743,-0.3178,0.03158,-8.64778292,0.859336012,16.47263008 01536502_DHBD, O=C(O)[C@H](CO)Nc1c(Nc2cc(CN3CCCC3)c(O)c(CN3CCCC3)c2)c1=O,4,22.0285049,-0.2744,0.03837,-7.46680816,1.044101418,17.36309775 01536515_DHBD, O=C(O)[C@H](CO)Nc1c(Nc2cc(Cl)c(Oc3ncc(C(F)(F)F)cc3Cl)c(Cl)c2)c(=O)c(=O)c1=O,5,49.15816411,-0.30515,-0.04749,-8.30355871,-1.292269386,6.103075003 01536615_DHBD, O=C(O)[C@H](CO)Nc1c(Nc2ccc(F)c(F)c2F)c(=O)c(=O)c1=O,5,42.06520661,-0.30183,-0.05749,-8.213216862,-1.564383386,4.79163513 01536652_DHBD, O=C(O)[C@H](CO)Nc1c(Nc2ccc([N+](=O)[O-])cc2)c(=O)c1=O,2,15.41578456,-0.30679,-0.03969,-8.348185406,-1.080020466,7.125998104 01537128_DHBD, O=C(O)[C@H](Cc1c[nH]cn1)NC(=S)Nc1nonc1/C=C/c1ccccc1,1,52.94882801,-0.2886,-0.00142,-7.85321004,-0.038640188,12.1448785 01537207_DHBD, O=C(O)[C@H](Cc1c[nH]cn1)NS(=O)(=O)NS(=O)(=O)c1ncccc1OCC(F)(F)F,6,114.1999472,-0.32103,-0.02105,-8.735675742,-0.57279997,9.570522026 01537587_DHBD, O=C(O)[C@H](Cc1c[nH]cn1)Nc1c(NC[C@@H]2C[C@@H]3C[C@H]2[C@H]2[C@H]4C=C[C@H](C4)[C@@H]32)c(=S)c1=S,3,11.84341627,-0.27452,-0.01003,-7.470073528,-0.272930342,11.01572877 01537797_DHBD, O=C(O)[C@H](Cc1c[nH]cn1)Nc1c(Nc2c(F)c(F)nc(F)c2F)c(=O)c(=O)c1=O,5,59.6507619,-0.31001,-0.05397,-8.435806114,-1.468599258,5.253261966 01538011_DHBD, O=C(O)[C@H](Cc1c[nH]cn1)Nc1c(Nc2ccc3ccccc3c2)c(=S)c1=S,3,9.744083929,-0.28012,-0.03548,-7.622457368,-0.965460472,7.67811429 01538320_DHBD, O=C(O)c1ccc(NC(=S)NC2(C3CC3)CC2)cc1O,1,37.98037385,-0.29627,-0.00025,-8.061921478,-0.00680285,12.29831696 01538586_DHBD, O=C(O)c1ccc(NC(=S)Nc2ccc(C(=O)C(F)(F)F)cc2)cc1O,1,49.82325828,-0.31817,-0.03908,-8.657851138,-1.063421512,7.205995936 01538669_DHBD, O=C(O)c1ccc(NC(=S)Nc2ccccc2-c2ccccc2)cc1O,1,22.13060277,-0.29998,-0.00607,-8.162875772,-0.165173198,11.53505896 01539025_DHBD, O=C(O)c1ccc(NS(=O)(=O)Nc2c(-c3ccccc3)nc(-c3ccccc3)nc2-c2ccccc2)cc1,6,3.774889995,-0.30225,-0.01499,-8.22464565,-0.407898886,10.36525459 01539370_DHBD, O=C(O)c1ccc(Nc2c(NC(=O)c3cc4ccccc4oc3=O)c(=O)c(=O)c2=O)cc1O,5,47.46975364,-0.31432,-0.06026,-8.553087248,-1.639758964,4.428366286 01539388_DHBD, O=C(O)c1ccc(Nc2c(NC(=O)c3ccc(Br)cc3)c2=O)cc1,4,44.67330757,-0.29971,-0.01975,-8.155528694,-0.53742515,9.74100921 01539665_DHBD, O=C(O)c1ccc(Nc2c(NCCC3=CCCCC3)c(=O)c(=O)c2=O)cc1,5,54.43078329,-0.29211,-0.0469,-7.948722054,-1.27621466,6.180449955 01539748_DHBD, O=C(O)c1ccc(Nc2c(NCCN3CCN/C3=N\C(=O)c3ccc(Cl)cc3)c2=O)cc1,4,4.650725037,-0.29503,-0.00724,-8.028179342,-0.197010536,11.38162049 01539987_DHBD, O=C(O)c1ccc(Nc2c(NCc3ccc(Br)cc3)c2=O)cc1,4,33.41296527,-0.29064,-0.00234,-7.908721296,-0.063674676,12.02422603 01540011_DHBD, O=C(O)c1ccc(Nc2c(NCc3ccc4c(c3)OCO4)c2=O)cc1,4,26.50317897,-0.28277,0.00134,-7.694567578,0.036463276,12.5068359 01540053_DHBD, O=C(O)c1ccc(Nc2c(NCc3cccs3)c(=O)c(=O)c2=O)cc1,5,55.1202272,-0.29565,-0.04995,-8.04505041,-1.35920943,5.780460794 01540466_DHBD, O=C(O)c1ccc(Nc2c(Nc3cc(CN4CCCC4)c(O)c(CN4CCCC4)c3)c(=O)c(=O)c2=O)cc1O,5,59.20759847,-0.27853,-0.04629,-7.579191242,-1.259615706,6.260447788 01540899_DHBD, O=C(O)c1ccc(Nc2c(Nc3cccc(CO)c3)c(=O)c2=O)cc1,2,23.41567744,-0.28317,-0.01243,-7.705452138,-0.338237702,10.7009832 01541130_DHBD, O=C(O)c1ccc(Nc2c(Nc3nc(-c4ccc(Cl)c(Cl)c4Cl)c(-n4cncn4)s3)c(=O)c(=O)c2=O)cc1O,5,49.90235473,-0.30371,-0.06979,-8.264374294,-1.899083606,3.178564087 01541153_DHBD, O=C(O)c1ccc(Nc2c(Nc3nc(-c4ccccc4)nc4ccccc34)c(=O)c(=O)c2=O)cc1,5,61.01467063,-0.30265,-0.06413,-8.23553021,-1.745067082,3.920839055 01541486_DHBD, O=C(O)c1ccc(O[C@H]2CC[C@@H](NC(=S)Nc3c4ccccc4nc4ccccc34)CC2)cc1,1,43.02996165,-0.28318,-0.03018,-7.705724252,-0.821240052,8.373177422 01541495_DHBD, O=C(O)c1ccc(O[C@H]2CC[C@@H](NC(=S)Nc3cc(Cl)cc(Cl)c3Cl)CC2)cc1,1,40.91263118,-0.30232,0.0104,-8.226550448,0.28299856,13.69500043 01541634_DHBD, O=C(O)c1ccc(O[C@H]2CC[C@@H](NS(=O)(=O)NC(=O)c3ccccn3)CC2)cc1,6,47.53509968,-0.31799,-0.01125,-8.652953086,-0.30612825,10.8557331 01542105_DHBD, O=C(O)c1ccc(O[C@H]2CC[C@@H](Nc3c(NCC4CCCCC4)c(=S)c3=S)CC2)cc1,3,8.22736667,-0.26725,-0.00328,-7.27224665,-0.089253392,11.90095068 01542504_DHBD, O=C(O)c1ccc(O[C@H]2CC[C@@H](Nc3c(Nc4cc(-c5ccccn5)[nH]n4)c(=O)c3=O)CC2)cc1,2,29.87009126,-0.29093,-0.01304,-7.916612602,-0.354836656,10.62098536 01542684_DHBD, O=C(O)c1ccc(O[C@H]2CC[C@@H](Nc3c(Nc4ccc([N+](=O)[O-])cn4)c(=O)c3=O)CC2)cc1,2,24.50881869,-0.30571,-0.05253,-8.318797094,-1.429414842,5.442109307 01542766_DHBD, O=C(O)c1ccc(O[C@H]2CC[C@@H](Nc3c(Nc4ccccc4-c4ccc5ccccc5n4)c3=O)CC2)cc1,4,37.98421856,-0.2757,-0.02104,-7.50218298,-0.572527856,9.571833466 01542918_DHBD, O=C(O)c1ccc(O[C@H]2CC[C@@H](Nc3c(Nc4nnc(-c5ccc(C(F)(F)F)cc5)s4)c3=O)CC2)cc1,4,32.04420561,-0.29825,-0.02913,-8.11580005,-0.792668082,8.510878609 01543106_DHBD, O=C(c1cc(/N=N/c2cccc(NC(=S)Nc3ccc(O)cc3)c2)cc(C(=O)N2CCCC2)c1)N1CCCC1,1,9.927323685,-0.27232,-0.02892,-7.410208448,-0.786953688,8.538418846 01543171_DHBD, O=C(c1cc(/N=N/c2cccc(NC(=S)Nc3nonc3-c3ccc(Cl)cc3)c2)cc(C(=O)N2CCCC2)c1)N1CCCC1,1,33.38868567,-0.30752,-0.03895,-8.368049728,-1.05988403,7.223044654 01544046_DHBD, O=C(c1cc(/N=N/c2cccc(Nc3c(Nc4ccc5cccnc5n4)c(=O)c3=O)c2)cc(C(=O)N2CCCC2)c1)N1CCCC1,2,26.24102076,-0.28981,-0.02313,-7.886135834,-0.629399682,9.297742533 01544243_DHBD, O=C(c1cc(/N=N/c2cccc(Nc3c(Nc4nnc(-c5ccncc5)s4)c(=S)c3=S)c2)cc(C(=O)N2CCCC2)c1)N1CCCC1,3,10.96857506,-0.2693,-0.03171,-7.32803002,-0.862873494,8.172527122 01544964_DHBD, O=C(c1ccc(Nc2c(NCc3ccc4ccc5cccc6ccc3c4c56)c(=O)c2=O)cc1)C(F)(F)F,2,45.61970004,-0.28261,-0.03855,-7.690213754,-1.04899947,7.275502249 01545011_DHBD, O=C(c1ccc(Nc2c(N[C@@H](CO)Cc3ccccc3)c(=O)c(=O)c2=O)cc1)C(F)(F)F,5,54.9756629,-0.30232,-0.06077,-8.226550448,-1.653636778,4.361482852 01545147_DHBD, O=C(c1ccc(Nc2c(Nc3cc(-c4ccccn4)cc(-c4ccccn4)c3)c(=O)c(=O)c2=O)cc1)C(F)(F)F,5,67.81537495,-0.28982,-0.05438,-7.886407948,-1.479755932,5.199492931 01545353_DHBD, O=C(c1ccc(Nc2c(Nc3cccc(B(O)O)c3)c(=S)c2=S)cc1)C(F)(F)F,3,42.82844264,-0.28916,-0.04878,-7.868448424,-1.327372092,5.933899259 01545380_DHBD, O=C(c1ccc(Nc2c(Nc3cccc4cnccc34)c(=O)c2=O)cc1)C(F)(F)F,2,25.82916116,-0.2943,-0.03856,-8.00831502,-1.049271584,7.274190809 01545457_DHBD, O=C(c1ccc(Nc2c(Nc3nc(-c4ccc(Br)cc4)cs3)c(=S)c2=S)cc1)C(F)(F)F,3,38.09547314,-0.29032,-0.04906,-7.900013648,-1.334991284,5.897178943 01545546_DHBD, O=C(c1ccc(Nc2c(Nc3nncs3)c2=O)cc1)C(F)(F)F,4,49.00262262,-0.30029,-0.02894,-8.171311306,-0.787497916,8.535795967 01545676_DHBD, O=C1CCCC[C@H]1CNC(=S)Nc1c(F)cccc1F,1,37.53465203,-0.29737,0.02577,-8.091854018,0.701237778,15.71068351 01545787_DHBD, O=C1CCCC[C@H]1CNS(=O)(=O)NC(=O)C12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3,6,22.94788884,-0.32361,0.05437,-8.805881154,1.479483818,19.46140155 01546132_DHBD, O=C1CCCC[C@H]1CNc1c(NCCCc2c[nH]cn2)c1=O,4,0.389804047,-0.27,0.04998,-7.347078,1.360025772,18.88567944 01546405_DHBD, O=C1CCCC[C@H]1CNc1c(N[C@H]2[C@H]3C[C@@H]4C[C@H](C3)C[C@H]2C4)c(=O)c(=O)c1=O,5,21.85715019,-0.28167,-0.0205,-7.664635038,-0.5578337,9.642651219 01546443_DHBD, O=C1CCCC[C@H]1CNc1c(Nc2c(Cl)c(Cl)cc(Cl)c2Cl)c(=S)c1=S,3,40.29164533,-0.28126,-0.0259,-7.653478364,-0.70477526,8.934473688 01546608_DHBD, O=C1CCCC[C@H]1CNc1c(Nc2ccc(Cl)cc2)c1=O,4,14.91363057,-0.27801,0.03533,-7.565041314,0.961378762,16.96442003 01546717_DHBD, O=C1CCCC[C@H]1CNc1c(Nc2cccc(F)c2F)c(=O)c(=O)c1=O,5,51.71713934,-0.29454,-0.04172,-8.014845756,-1.135259608,6.859775809 01546759_DHBD, O=C1CCCC[C@H]1CNc1c(Nc2ccccc2/N=C/c2ccc([N+](=O)[O-])cc2)c(=S)c1=S,3,22.35024408,-0.26989,-0.05626,-7.344084746,-1.530913364,4.952942235 01546810_DHBD, O=C1CCCC[C@H]1CNc1c(Nc2nc(-c3ccc(Cl)c(Cl)c3Cl)c(-n3cncn3)s2)c(=O)c1=O,2,13.9784492,-0.29045,-0.01268,-7.90355113,-0.345040552,10.6681972 01548131_DHBD, O=C1CCCN1CCCNc1c(Nc2nc(-c3ccc(Cl)c(Cl)c3Cl)c(-n3cncn3)s2)c(=S)c1=S,3,1.029082232,-0.27122,-0.02761,-7.380275908,-0.751306754,8.71021747 01548721_DHBD, O=C1CC[C@H](C(=O)NC(=S)Nc2ccc([N+](=O)[O-])c[n+]2[O-])N1,1,33.10759634,-0.32745,-0.06215,-8.91037293,-1.69118851,4.18050415 01549008_DHBD, O=C1CC[C@H](C(=O)NS(=O)(=O)Nc2ccc(NC(=O)c3ccc(F)cc3)cc2)N1,6,22.58968345,-0.30644,0.00512,-8.338661416,0.139322368,13.00256017 01549899_DHBD, O=C1CC[C@H](C(=O)Nc2c(Nc3ccc(I)cc3)c2=O)N1,4,0.320306798,-0.29539,0.01583,-8.037975446,0.430756462,14.40711228 01550239_DHBD, O=C1NC(=O)[C@]2(CCc3cc(NC(=S)NC(=O)c4cccc(F)c4)ccc32)O1,1,51.46034139,-0.30605,-0.01971,-8.32804897,-0.536336694,9.746254969 01550715_DHBD, O=C1NC(=O)[C@]2(CCc3cc(NS(=O)(=O)Nc4ccccc4/N=C/c4c5ccccc5cc5ccccc45)ccc32)O1,6,54.72374758,-0.26925,-0.03023,-7.32666945,-0.822600622,8.366620223 01551188_DHBD, O=C1NC(=O)[C@]2(CCc3cc(Nc4c(NCc5ccccc5[N+](=O)[O-])c(=O)c(=O)c4=O)ccc32)O1,5,52.17858467,-0.2983,-0.04979,-8.11716062,-1.354855606,5.801443832 01551407_DHBD, O=C1NC(=O)[C@]2(CCc3cc(Nc4c(Nc5cc(C(F)(F)F)cc(C(F)(F)F)c5)c4=O)ccc32)O1,4,0.558942219,-0.2926,-0.00241,-7.96205564,-0.065579474,12.01504595 01551512_DHBD, O=C1NC(=O)[C@]2(CCc3cc(Nc4c(Nc5ccc(Cl)c(C(F)(F)F)c5)c(=O)c(=O)c4=O)ccc32)O1,5,34.13118965,-0.3025,-0.05656,-8.2314485,-1.539076784,4.913599039 01551971_DHBD, O=C1[C@@H](NC(=S)Nc2cc(-c3ccccn3)cc(-c3ccccn3)c2)C(=O)N(c2ccccc2)c2ccccc2N1C[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2,1,32.78616304,-0.2928,0.00266,-7.96749792,0.072382324,12.67994596 01552218_DHBD, O=C1[C@@H](NS(=O)(=O)Nc2ccc(Cl)cn2)C(=O)N(c2ccccc2)c2ccccc2N1C[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2,6,11.8321742,-0.3121,0.00608,-8.49267794,0.165445312,13.1284584 01552432_DHBD, O=C1[C@@H](Nc2c(NCCNCc3ccccn3)c(=O)c(=O)c2=O)C(=O)N(c2ccccc2)c2ccccc2N1C[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2,5,44.88808561,-0.27638,-0.0177,-7.520686732,-0.48164178,10.00985438 01552644_DHBD, O=C1[C@@H](Nc2c(N[C@H](CO)c3ccccc3)c(=O)c(=O)c2=O)C(=O)N(c2ccccc2)c2ccccc2N1C[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2,5,55.6698154,-0.28844,-0.01797,-7.848856216,-0.488988858,9.974445507 01552730_DHBD, O=C1[C@@H](Nc2c(Nc3c(F)cc(F)cc3F)c(=S)c2=S)C(=O)N(c2ccccc2)c2ccccc2N1C[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2,3,16.584396,-0.27772,-0.01795,-7.557150008,-0.48844463,9.977068387 01552776_DHBD, O=C1[C@@H](Nc2c(Nc3cc(Cl)c(Oc4ncc(C(F)(F)F)cc4Cl)c(Cl)c3)c(=O)c(=O)c2=O)C(=O)N(c2ccccc2)c2ccccc2N1C[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2,5,62.39323212,-0.28738,-0.03242,-7.820012132,-0.882193588,8.079414891 01552913_DHBD, O=C1[C@@H](Nc2c(Nc3ccc([N+](=O)[O-])cc3)c(=O)c2=O)C(=O)N(c2ccccc2)c2ccccc2N1C[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2,2,34.58050105,-0.30098,-0.0321,-8.190087172,-0.87348594,8.121380967 01553344_DHBD, O=C1c2cccc3cccc(c23)C(=O)N1[C@@H]1CCCC[C@H]1NC(=S)Nc1ccccc1/N=C/c1ccc([N+](=O)[O-])cc1[N+](=O)[O-],1,21.86916819,-0.28169,-0.07827,-7.665179266,-2.129836278,2.066463075 01553377_DHBD, O=C1c2cccc3cccc(c23)C(=O)N1[C@@H]1CCCC[C@H]1NC(=S)Nc1nncs1,1,8.359798572,-0.30207,-0.04102,-8.219747598,-1.116211628,6.951576601 01553393_DHBD, O=C1c2cccc3cccc(c23)C(=O)N1[C@@H]1CCCC[C@H]1NS(=O)(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1,6,70.08482121,-0.31034,-0.04166,-8.444785876,-1.133626924,6.867644449 01553546_DHBD, O=C1c2cccc3cccc(c23)C(=O)N1[C@@H]1CCCC[C@H]1NS(=O)(=O)Nc1cccc(B(O)O)c1,6,21.88115565,-0.29482,-0.04328,-8.022464948,-1.177709392,6.655191189 01553575_DHBD, O=C1c2cccc3cccc(c23)C(=O)N1[C@@H]1CCCC[C@H]1NS(=O)(=O)Nc1nc(-c2ccccc2)n[nH]1,6,21.14374686,-0.30257,-0.04265,-8.233353298,-1.16056621,6.737811901 01553873_DHBD, O=C1c2cccc3cccc(c23)C(=O)N1[C@@H]1CCCC[C@H]1Nc1c(NCc2ccccc2)c1=O,4,11.06292705,-0.27773,-0.04186,-7.557422122,-1.139069204,6.841415651 01553970_DHBD, O=C1c2cccc3cccc(c23)C(=O)N1[C@@H]1CCCC[C@H]1Nc1c(N[C@H]2c3ccccc3C[C@H]2O)c(=O)c(=O)c1=O,5,36.36036711,-0.289,-0.06458,-7.8640946,-1.757312212,3.861824261 01554130_DHBD, O=C1c2cccc3cccc(c23)C(=O)N1[C@@H]1CCCC[C@H]1Nc1c(Nc2ccc(/N=N/c3ccccc3)cc2)c(=O)c(=O)c1=O,5,52.02674744,-0.28471,-0.04452,-7.747357694,-1.211451528,6.492572645 01554623_DHBD, O=CC(=CNC(=O)N[C@H](Cc1ccccc1)C(=O)O)c1ccccc1,0,12.45959228,-0.30138,0.00135,-8.200971732,0.03673539,12.50814734 01555052_DHBD, O=CC(=CNC(=S)Nc1ncccn1)c1ccccc1,1,29.86809436,-0.2948,-0.02828,-8.02192072,-0.769538392,8.622350998 01555068_DHBD, O=CC(=CNS(=O)(=O)NC(=O)C(c1ccccc1)c1ccccc1)c1ccccc1,6,1.130315585,-0.30864,-0.01732,-8.398526496,-0.471301448,10.0596891 01555136_DHBD, O=CC(=CNS(=O)(=O)NC=C(C=O)c1ccccc1)c1ccccc1,6,11.53437246,-0.30837,-0.0374,-8.391179418,-1.01770636,7.426317834 01555268_DHBD, O=CC(=CNS(=O)(=O)Nc1ccc(Br)c(C(F)(F)F)c1)c1ccccc1,6,15.92577623,-0.3148,-0.01445,-8.56614872,-0.39320473,10.43607234 01555374_DHBD, O=CC(=CNc1c(NC(=O)/C=C/c2ccccc2)c1=O)c1ccccc1,4,1.445620463,-0.29283,-0.03993,-7.968314262,-1.086551202,7.094523547 01555644_DHBD, O=CC(=CNc1c(NC2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)c(=O)c1=O)c1ccccc1,2,11.08584449,-0.29485,-0.01769,-8.02328129,-0.481369666,10.01116582 01555777_DHBD, O=CC(=CNc1c(NCCc2ccc(Br)s2)c(=S)c1=S)c1ccccc1,3,12.08537012,-0.28409,-0.04636,-7.730486626,-1.261520504,6.251267709 01555885_DHBD, O=CC(=CNc1c(NCc2ccccc2[N+](=O)[O-])c(=S)c1=S)c1ccccc1,3,2.624178645,-0.27756,-0.04713,-7.552796184,-1.282473282,6.150286838 01555944_DHBD, O=CC(=CNc1c(N[C@@H](c2ccccc2)P(=O)(Oc2ccccc2)Oc2ccccc2)c(=O)c1=O)c1ccccc1,2,2.692578241,-0.28754,-0.01943,-7.824365956,-0.528717502,9.782975285 01556552_DHBD, O=CC(=CNc1c(Nc2nonc2/C=C/c2ccccc2)c(=O)c1=O)c1ccccc1,2,22.74997547,-0.29732,-0.03903,-8.090493448,-1.062060942,7.212553135 01556719_DHBD, O=CC(=O)C(=O)NC(=O)N[C@H]1CC[C@@H](Oc2ccc(C(=O)O)cc2)CC1,0,37.41120198,-0.31651,-0.04774,-8.612680214,-1.299072236,6.070289006 01557023_DHBD, O=CC(=O)C(=O)NC(=S)N[C@H]1c2ccccc2C[C@H]1O,1,49.23976634,-0.31201,-0.05188,-8.490228914,-1.411727432,5.527352899 01557047_DHBD, O=CC(=O)C(=O)NC(=S)Nc1cc(Cl)c(F)c(Cl)c1F,1,19.90206168,-0.33619,-0.03175,-9.148200566,-0.86396195,8.167281362 01557088_DHBD, O=CC(=O)C(=O)NC(=S)Nc1ccc([N+](=O)[O-])cc1,1,55.7219627,-0.32949,-0.0661,-8.965884186,-1.79867354,3.6624854 01557305_DHBD, O=CC(=O)C(=O)NS(=O)(=O)N[C@@H](c1ccccc1)P(=O)(Oc1ccccc1)Oc1ccccc1,6,36.40341207,-0.32721,-0.04765,-8.903842194,-1.29662321,6.082091965 01557669_DHBD, O=CC(=O)C(=O)Nc1c(NC(=O)c2ccccc2F)c(=S)c1=S,3,38.48411938,-0.30868,-0.05582,-8.399614952,-1.518940348,5.010645589 01557696_DHBD, O=CC(=O)C(=O)Nc1c(NC(CO)(CO)CO)c(=O)c1=O,2,31.61484271,-0.32616,-0.06754,-8.875270224,-1.837857956,3.473638058 01557757_DHBD, O=CC(=O)C(=O)Nc1c(NC=C(c2ccc(F)cc2)c2ccc(F)cc2)c(=S)c1=S,3,20.15772164,-0.28226,-0.071,-7.680689764,-1.9320094,3.019879863 01557950_DHBD, O=CC(=O)C(=O)Nc1c(NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1=O,4,17.78847248,-0.32132,-0.05849,-8.743567048,-1.591594786,4.660491143 01559053_DHBD, O=CNC(=S)NCCN(Cc1ccccn1)Cc1ccccn1,1,43.27817397,-0.2967,0.01675,-8.07362238,0.45579095,14.52776474 01559679_DHBD, O=CNc1c(NC(=O)c2c(F)cccc2F)c(=O)c1=O,2,40.00518332,-0.32564,-0.02573,-8.861120296,-0.700149322,8.956768166 01560922_DHBD, O=Nc1ccc(NC(=O)N[C@H](Cc2ccccc2)C(=O)O)nc1,0,14.07330295,-0.31314,-0.03995,-8.520977796,-1.08709543,7.091900667 01560995_DHBD, O=Nc1ccc(NC(=O)Nc2ccc([N+](=O)[O-])cn2)nc1,0,37.27042897,-0.32455,-0.05318,-8.83145987,-1.447102252,5.356865715 01561092_DHBD, O=Nc1ccc(NC(=S)NC(=O)c2c(F)cccc2F)nc1,1,56.36656723,-0.30396,-0.04953,-8.271177144,-1.347780642,5.835541269 01561174_DHBD, O=Nc1ccc(NC(=S)NCN2CCOCC2)nc1,1,49.91472544,-0.30022,-0.04309,-8.169406508,-1.172539226,6.680108547 01562431_DHBD, O=Nc1ccc(Nc2c(Nc3cc(Cl)ccc3O)c2=O)nc1,4,17.76574514,-0.29954,-0.04903,-8.150902756,-1.334174942,5.901113263 01562580_DHBD, O=Nc1ccc(Nc2c(Nc3ccc4c(c3)CC[C@@]43OC(=O)NC3=O)c(=O)c(=O)c2=O)nc1,5,65.56839157,-0.3043,-0.06508,-8.28042902,-1.770917912,3.796252267 01562608_DHBD, O=Nc1ccc(Nc2c(Nc3ccc4oc(=O)ccc4c3)c(=O)c(=O)c2=O)nc1,5,76.98145849,-0.30642,-0.07371,-8.338117188,-2.005752294,2.664479657 01562695_DHBD, O=Nc1ccc(Nc2c(Nc3ccccc3B(F)F)c2=O)nc1,4,61.02501786,-0.29502,-0.05076,-8.027907228,-1.381250664,5.674234165 01562745_DHBD, O=Nc1ccc(Nc2c(Nc3cccs3)c(=O)c2=O)nc1,2,41.29875616,-0.28938,-0.05225,-7.874434932,-1.42179565,5.478829624 01563313_DHBD, O=P(Oc1ccccc1)(Oc1ccccc1)[C@@H](Nc1c(N[C@H]2OC[C@@H](O)[C@H](O)[C@H]2O)c(=S)c1=S)c1ccccc1,3,2.962484429,-0.27739,-0.00988,-7.548170246,-0.268848632,11.03540036 01563361_DHBD, O=P(Oc1ccccc1)(Oc1ccccc1)[C@@H](Nc1c(Nc2ccc(F)c(F)c2F)c(=S)c1=S)c1ccccc1,3,17.85739032,-0.28187,-0.02016,-7.670077318,-0.548581824,9.687240175 01564048_DHBD, O=S(=O)(N/C(=N/c1ccccc1)c1ccccc1)Nc1cc(Cl)c(OC(F)(F)C(F)F)c(Cl)c1,6,53.98315578,-0.3095,-0.00255,-8.4219283,-0.06938907,11.99668579 01564148_DHBD, O=S(=O)(NC(=S)NC(c1cc2ccccc2c2ccccc12)c1cc2ccccc2c2ccccc12)C(F)(F)F,1,37.34149424,-0.29347,-0.00198,-7.985729558,-0.053878572,12.07143786 01564301_DHBD, O=S(=O)(NC(=S)NCCc1ccccc1)c1ccccc1Cl,1,32.00545244,-0.3001,-0.00163,-8.16614114,-0.044354582,12.11733826 01564338_DHBD, O=S(=O)(NC(=S)NC[C@@H]1CCCO1)c1ncccc1OCC(F)(F)F,1,40.9417681,-0.3019,-0.00111,-8.21512166,-0.030204654,12.18553313 01564410_DHBD, O=S(=O)(NC(=S)N[C@@H]1CCCC[C@H]1P(c1ccccc1)c1ccccc1)c1ccc(Cl)cc1,1,27.20311004,-0.29349,0.00491,-7.986273786,0.133607974,12.97501994 01564715_DHBD, O=S(=O)(NC(=S)Nc1cccc2cccnc12)c1ccccc1Cl,1,28.64460067,-0.29487,-0.017,-8.023825518,-0.4625938,10.10165517 01565308_DHBD, O=S(=O)(NC1=NCCS1)Nc1nc2c(Cl)cccc2s1,6,21.42741846,-0.3205,-0.0044,-8.7212537,-0.11973016,11.75406941 01565328_DHBD, O=S(=O)(NC1CCCCC1)NC(c1ccc(Cl)cc1)c1ccc(Cl)cc1,6,60.42549782,-0.32547,0.01563,-8.856494358,0.425314182,14.38088348 01565536_DHBD, O=S(=O)(NC=C(c1ccc(F)cc1)c1ccc(F)cc1)Nc1c(-c2ccccc2)nc(-c2ccccc2)nc1-c1ccccc1,6,22.47787702,-0.28829,-0.02039,-7.844774506,-0.554840446,9.657077058 01565727_DHBD, O=S(=O)(NC=Cc1ccccc1)Nc1c(Cl)cccc1Cl,6,10.399831,-0.28766,0.00297,-7.827631324,0.080817858,12.7206006 01565827_DHBD, O=S(=O)(NCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)NC(CO)(CO)CO,6,37.76453324,-0.34498,0.06556,-9.387388772,1.783979384,20.92890276 01566034_DHBD, O=S(=O)(NCC(F)(F)F)Nc1cc[nH]n1,6,20.35763741,-0.32094,0.06427,-8.733226716,1.748876678,20.75972702 01566487_DHBD, O=S(=O)(NCCCCCc1cnc[nH]1)NCc1ccc(F)cc1,6,32.07858843,-0.30127,0.03475,-8.197978478,0.94559615,16.88835652 01566608_DHBD, O=S(=O)(NCCCCCc1cnc[nH]1)Nc1nnc(-c2ccccc2F)s1,6,15.00344337,-0.28783,-0.01121,-7.832257262,-0.305039794,10.86097886 01566795_DHBD, O=S(=O)(NCCCCc1c[nH]cn1)Nc1nncs1,6,36.5878815,-0.30726,0.02734,-8.360974764,0.743959676,15.91657957 01566987_DHBD, O=S(=O)(NCCCc1c[nH]cn1)NC(c1ccccc1)(c1ccccc1)[C@@H]1CCCN1Cc1ccccc1,6,35.387135,-0.29785,0.03842,-8.10491549,1.045461988,17.36965495 01567114_DHBD, O=S(=O)(NCCCc1c[nH]cn1)Nc1ccc2cccnc2n1,6,1.290265811,-0.31162,-0.01612,-8.479616468,-0.438647768,10.21706188 01567135_DHBD, O=S(=O)(NCCCc1c[nH]cn1)Nc1ccccn1,6,59.69514339,-0.3014,0.02867,-8.20151596,0.780150838,16.09100107 01567193_DHBD, O=S(=O)(NCCCl)NCCSCc1[nH]cnc1Br,6,12.1596912,-0.31977,0.04209,-8.701389378,1.145327826,17.85095338 01567250_DHBD, O=S(=O)(NCCCl)Nc1c(F)c(F)c(F)c(F)c1F,6,19.31698734,-0.34569,0.01132,-9.406708866,0.308033048,13.81565289 01567386_DHBD, O=S(=O)(NCCCn1ccnc1)NCN1CCOCC1,6,2.664547915,-0.30427,0.07848,-8.279612678,2.135550672,22.62328308 01567511_DHBD, O=S(=O)(NCCCn1ccnc1)Nc1nc2ccccc2s1,6,2.156990938,-0.30731,0.01726,-8.362335334,0.469668764,14.59464818 01567641_DHBD, O=S(=O)(NCCN(Cc1ccccn1)Cc1ccccn1)Nc1ccc2cccnc2n1,6,60.80523358,-0.2865,-0.01478,-7.7960661,-0.402184492,10.39279483 01567715_DHBD, O=S(=O)(NCCN1CCCCC1)NC[C@@H]1CCCN1,6,90.34559204,-0.28722,0.09525,-7.815658308,2.59188585,24.82256774 01567782_DHBD, O=S(=O)(NCCN1CCCCC1)Nc1ccc(/N=N/c2ccccc2)cc1,6,21.44555531,-0.28756,-0.01734,-7.824910184,-0.471845676,10.05706622 01567836_DHBD, O=S(=O)(NCCN1CCCCC1)Nc1nc2ccccc2[nH]1,6,0.93165802,-0.29805,0.03374,-8.11035777,0.918112636,16.75590109 01567987_DHBD, O=S(=O)(NCCN1CCOCC1)Nc1ccccc1Nc1cccc2cccnc12,6,97.43940747,-0.26289,-0.0079,-7.153604946,-0.21497006,11.29506546 01568007_DHBD, O=S(=O)(NCCN1CCOCC1)Nc1nnc(-c2ccc(Cl)cc2Cl)s1,6,0.294508678,-0.30314,-0.00335,-8.248863796,-0.09115819,11.8917706 01568239_DHBD, O=S(=O)(NCCO)NCN1CCCCC1,6,18.64431431,-0.29484,0.09522,-8.023009176,2.591069508,24.81863342 01568432_DHBD, O=S(=O)(NCCOP1N(c2ccccc2)CCN1c1ccccc1)NCc1ccc2ccc3cccc4ccc1c2c34,6,1.529054853,-0.27643,-0.02095,-7.522047302,-0.57007883,9.583636425 01568705_DHBD, O=S(=O)(NCCSCc1[nH]cnc1Br)Nc1ccccc1Nc1cccc2cccnc12,6,34.88800594,-0.27354,-0.0003,-7.443406356,-0.00816342,12.29175976 01568874_DHBD, O=S(=O)(NCCSCc1c[nH]cn1)Nc1ccccc1-c1nc2ccccc2c2nc3ccccc3n12,6,45.84858564,-0.28924,-0.01456,-7.870625336,-0.396197984,10.4216465 01568885_DHBD, O=S(=O)(NCCSCc1c[nH]cn1)Nc1cccs1,6,46.75859831,-0.31161,0.02891,-8.479344354,0.786681574,16.12247563 01568924_DHBD, O=S(=O)(NCCSCc1ccccn1)NC1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1,6,56.33776532,-0.30863,0.00881,-8.398254382,0.239732434,13.48648149 01569089_DHBD, O=S(=O)(NCCc1c[nH]c2ccccc12)NC(CO)(CO)CO,6,73.36981936,-0.28916,0.03403,-7.868448424,0.926003942,16.79393284 01569437_DHBD, O=S(=O)(NCCc1ccc(Br)s1)NCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,6,32.90614486,-0.30107,0.03701,-8.192536198,1.007093914,17.18474193 01569496_DHBD, O=S(=O)(NCCc1ccc(Br)s1)Nc1c(F)cc(O)cc1F,6,36.7252705,-0.31184,0.02466,-8.485602976,0.671033124,15.56511368 01569665_DHBD, O=S(=O)(NCCc1ccc(O)c(O)c1)Nc1c(F)cc(F)cc1Br,6,28.65758835,-0.30278,0.01038,-8.239067692,0.282454332,13.69237755 01569670_DHBD, O=S(=O)(NCCc1ccc(O)c(O)c1)Nc1cc(-c2ccccn2)[nH]n1,6,33.94865222,-0.29621,0.00328,-8.060288794,0.089253392,12.76125524 01569862_DHBD, O=S(=O)(NCCc1ccc(O)cc1)Nc1ccc(Br)cc1,6,31.08514884,-0.30326,0.03372,-8.252129164,0.917568408,16.75327821 01570099_DHBD, O=S(=O)(NCCc1ccccc1)Nc1nnc(C(F)(F)F)s1,6,66.1233625,-0.34358,-0.00649,-9.349292812,-0.176601986,11.47997848 01570218_DHBD, O=S(=O)(NCCc1ccccc1Cl)Nc1ccc2ccc3cccc4ccc1c2c34,6,26.85633151,-0.26778,-0.01445,-7.286668692,-0.39320473,10.43607234 01570233_DHBD, O=S(=O)(NCCc1ccccc1Cl)Nc1ccccc1-c1ccccc1,6,11.16947412,-0.31206,0.01388,-8.491589484,0.377694232,14.1513815 01570301_DHBD, O=S(=O)(NCCc1ccccn1)NC[C@@H]1CCC2=NN(c3ccccc3)[C]N21,6,18.99896693,-0.30936,0.02338,-8.418118704,0.636202532,15.39724938 01570496_DHBD, O=S(=O)(NCCc1cccs1)N[C@H](C[C@@](O)(C[C@@H](O)c1ccccc1)c1ccccc1)c1ccccc1,6,97.2319369,-0.32104,0.03253,-8.735947856,0.885186842,16.59721686 01570561_DHBD, O=S(=O)(NCCc1cccs1)Nc1cccc(B(O)O)c1,6,53.01576851,-0.31878,0.01852,-8.674450092,0.503955128,14.7598896 01571064_DHBD, O=S(=O)(NC[C@@H]1CCC2=NN(c3ccccc3)[C]N21)NC[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2,6,52.02716736,-0.30449,0.03171,-8.285599186,0.862873494,16.48967879 01571239_DHBD, O=S(=O)(NC[C@@H]1CCCN1)Nc1c(Cl)cccc1Cl,6,82.40026492,-0.33142,0.01987,-9.018402188,0.540690518,14.93693398 01571874_DHBD, O=S(=O)(NCc1c(F)c(F)c(F)c(F)c1F)Nc1ccc2cccnc2n1,6,1.041569957,-0.32284,-0.02275,-8.784928376,-0.61905935,9.347577248 01572037_DHBD, O=S(=O)(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Nc1cccc2cc[nH]c12,6,20.36759242,-0.2972,0.00017,-8.08722808,0.004625938,12.35339744 01572042_DHBD, O=S(=O)(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Nc1ccccc1-c1ccccc1,6,53.51140521,-0.30825,0.00473,-8.38791405,0.128709922,12.95141402 01572096_DHBD, O=S(=O)(NCc1cc2ccccc2c(-c2c(O)ccc3ccccc23)c1O)NCC(F)(F)F,6,19.43678159,-0.29093,-0.00382,-7.916612602,-0.103947548,11.83013293 01572113_DHBD, O=S(=O)(NCc1cc2ccccc2c(-c2c(O)ccc3ccccc23)c1O)N[C@@H](CO)Cc1ccccc1,6,67.22440995,-0.28172,0.00556,-7.665995608,0.151295384,13.06026353 01572186_DHBD, O=S(=O)(NCc1cc2ccccc2c(-c2c(O)ccc3ccccc23)c1O)Nc1cccc(C#Cc2ccccc2)n1,6,3.089243838,-0.28191,-0.01362,-7.671165774,-0.370619268,10.54492185 01572407_DHBD, O=S(=O)(NCc1ccc(Cl)cc1)NCC(F)(F)F,6,1.364654507,-0.33677,0.02116,-9.163983178,0.575793224,15.10610973 01572427_DHBD, O=S(=O)(NCc1ccc(Cl)cc1)NS(=O)(=O)c1ccc(Cl)cc1,6,18.51518727,-0.3328,-0.00331,-9.05595392,-0.090069734,11.89701636 01572820_DHBD, O=S(=O)(NCc1ccc2c(c1)OCO2)Nc1cccc(CO)c1,6,33.75859434,-0.29716,0.04119,-8.086139624,1.120837566,17.73292379 01575694_DHBD, O=S(=O)(Nc1cc(Cl)c(OC(F)(F)C(F)F)c(Cl)c1)Nc1c(F)c(F)nc(F)c1F,6,8.855178826,-0.3406,-0.01953,-9.26820284,-0.531438642,9.769860887 01575851_DHBD, O=S(=O)(Nc1cc(Cl)c(Oc2ncc(C(F)(F)F)cc2Cl)c(Cl)c1)NC(c1ccc2ccccc2c1)c1ccc2ccccc2c1,6,31.43024552,-0.29456,0.00246,-8.015389984,0.066940044,12.65371717 01576102_DHBD, O=S(=O)(Nc1cc(Cl)ccc1Cl)Nc1nonc1CO,6,0.415330536,-0.3329,0.00136,-9.05867506,0.037007504,12.50945878 01576120_DHBD, O=S(=O)(Nc1cc(Cl)ccc1O)N[C@@H](CO)Cc1ccccc1,6,14.69495621,-0.31336,0.0232,-8.526964304,0.63130448,15.37364346 01576422_DHBD, O=S(=O)(Nc1cc[n+]([O-])cc1)Nc1ccc2ccccc2c1,6,18.3821153,-0.28205,-0.00205,-7.67497537,-0.05578337,12.06225778 01576513_DHBD, O=S(=O)(Nc1cc[nH]n1)Nc1c(F)c(F)nc(F)c1F,6,35.23803098,-0.3409,0.00222,-9.27636626,0.060409308,12.62224261 01576598_DHBD, O=S(=O)(Nc1ccc(-c2ccc(I)cc2)cc1)N[C@@H]1CCCC[C@H]1n1cncc1-c1ccccc1,6,46.42949765,-0.2957,0.00941,-8.04641098,0.256059274,13.56516788 01576667_DHBD, O=S(=O)(Nc1ccc(-c2ccc(I)cc2)cc1)Nc1ccccc1-c1ccc2ccccc2n1,6,4.358130233,-0.28625,-0.02536,-7.78926325,-0.690081104,9.005291441 01576931_DHBD, O=S(=O)(Nc1ccc(/N=N/c2ccccc2)cc1)Nc1ccccc1Nc1cccc2cccnc12,6,5.16709113,-0.27943,-0.01642,-7.603681502,-0.446811188,10.17771869 01577472_DHBD, O=S(=O)(Nc1ccc(CCO)cc1)Nc1c(Cl)cc(Cl)cc1Cl,6,0.498087528,-0.30488,0.00037,-8.296211632,0.010068218,12.37962623 01577675_DHBD, O=S(=O)(Nc1ccc(Cl)c(C(F)(F)F)c1)Nc1nonc1-c1ccc(Cl)cc1,6,13.48285798,-0.33115,-0.02205,-9.01105511,-0.60001137,9.439378039 01578362_DHBD, O=S(=O)(Nc1ccc(I)cc1)Nc1nncs1,6,8.308006717,-0.31842,0.00101,-8.664653988,0.027483514,12.46355839 01578975_DHBD, O=S(=O)(Nc1ccc2cc3ccccc3cc2c1)N[C@@H]1c2ccccc2C[C@@H]1O,6,31.58193493,-0.25985,-0.00844,-7.07088229,-0.229664216,11.22424771 01579444_DHBD, O=S(=O)(Nc1cccc(B(O)O)c1)NS(=O)(=O)C(F)(F)F,6,3.914901707,-0.3495,0.01156,-9.5103843,0.314563784,13.84712745 01579514_DHBD, O=S(=O)(Nc1cccc(B(O)O)c1)Nc1ccccc1-c1ccc2ccccc2n1,6,23.70642496,-0.29445,-0.02537,-8.01239673,-0.690353218,9.003980001 01579611_DHBD, O=S(=O)(Nc1cccc(C#Cc2ccccc2)n1)Nc1ccc2cccnc2c1O,6,21.89774731,-0.2903,-0.01618,-7.89946942,-0.440280452,10.20919324 01579866_DHBD, O=S(=O)(Nc1cccc(F)c1F)N[C@H]1OC[C@@H](O)[C@H](O)[C@H]1O,6,8.191696281,-0.33213,0.02533,-9.037722282,0.689264762,15.65298016 01579921_DHBD, O=S(=O)(Nc1cccc2cc[nH]c12)NS(=O)(=O)c1ncccc1OCC(F)(F)F,6,49.41068077,-0.30168,-0.00389,-8.209135152,-0.105852346,11.82095285 01579992_DHBD, O=S(=O)(Nc1cccc2cnccc12)NS(=O)(=O)c1ncccc1OCC(F)(F)F,6,2.612227054,-0.31423,-0.02204,-8.550638222,-0.599739256,9.440689479 01580064_DHBD, O=S(=O)(Nc1ccccc1)Nc1cc(-c2ccccn2)[nH]n1,6,12.22456597,-0.30328,-0.00124,-8.252673392,-0.033742136,12.16848441 01580085_DHBD, O=S(=O)(Nc1ccccc1)Nc1ccc(Br)cn1,6,9.616200396,-0.31083,0.01065,-8.458119462,0.28980141,13.72778642 01580394_DHBD, O=S(=O)(Nc1ccccc1/N=C/c1c2ccccc2cc2ccccc12)Nc1c(-c2ccccc2)cccc1-c1ccccc1,6,41.82704641,-0.26903,-0.02775,-7.320682942,-0.75511635,8.691857311 01580401_DHBD, O=S(=O)(Nc1ccccc1/N=C/c1c2ccccc2cc2ccccc12)Nc1c(F)c(F)nc(F)c1F,6,8.091007568,-0.28296,-0.0386,-7.699737744,-1.05036004,7.26894505 01580704_DHBD, O=S(=O)(Nc1ccccc1C#Cc1ccccc1B(O)O)Nc1c(F)cccc1F,6,22.75992251,-0.29177,-0.01337,-7.939470178,-0.363816418,10.57770785 01580725_DHBD, O=S(=O)(Nc1ccccc1C#Cc1ccccc1B(O)O)Nc1ccccc1/N=C/c1ccccc1,6,34.39861449,-0.28885,-0.00846,-7.86001289,-0.230208444,11.22162483 01580969_DHBD, O=S(=O)(Nc1ccccc1NS(=O)(=O)c1ccccc1)Nc1c(F)cccc1F,6,17.35491969,-0.32523,0.01345,-8.849963622,0.36599333,14.09498959 01581120_DHBD, O=S(=O)(Nc1ccccc1Nc1c(Nc2ccc(Cl)c(C(F)(F)F)c2)c(=S)c1=S)c1ccccc1,3,41.21532302,-0.28084,-0.02639,-7.642049576,-0.718108846,8.870213134 01581244_DHBD, O=S(=O)(Nc1ccccc1Nc1cccc2cccnc12)Nc1cccc2cccnc12,6,46.65000652,-0.26264,-0.00718,-7.146802096,-0.195377852,11.38948913 01581668_DHBD, O=S(=O)(Nc1nc(-c2ccc(Br)cc2)cs1)Nc1ccccc1-c1ccc2ccccc2n1,6,22.76230328,-0.29128,-0.00715,-7.926136592,-0.19456151,11.39342345 01582437_DHBD, O=S(=O)(Nc1nc[nH]n1)Nc1cccc2cc[nH]c12,6,51.82466579,-0.28546,0.03625,-7.767766244,0.98641325,17.0850725 01582447_DHBD, O=S(=O)(Nc1nc[nH]n1)Nc1ccccc1C#Cc1ccccc1B(O)O,6,3.067198884,-0.29891,-0.01266,-8.133759574,-0.344496324,10.67082008 01582496_DHBD, O=S(=O)(Nc1ncc[nH]1)N[C@@H]1CCCC[C@H]1n1cncc1-c1ccccc1,6,4.313743843,-0.2917,0.03277,-7.93756538,0.891717578,16.62869142 01582671_DHBD, O=S(=O)(Nc1ncccn1)Nc1c(F)c(F)c(F)c(F)c1F,6,47.64658517,-0.3393,0.00021,-9.23282802,0.005714394,12.3586432 01582738_DHBD, O=S(=O)(Nc1nccs1)NC(c1ccc2ccccc2c1)c1ccc2ccccc2c1,6,11.86527774,-0.29281,0.00613,-7.967770034,0.166805882,13.1350156 01582858_DHBD, O=S(=O)(Nc1nnc(-c2ccc(C(F)(F)F)cc2)s1)N[C@H]1c2ccccc2C[C@H]1O,6,20.03064895,-0.324,-0.02658,-8.8164936,-0.723279012,8.845295777 01583464_DHBD, O=S(=O)(Nc1nonc1-c1ccc(Cl)cc1)NC1CCN(Cc2ccccc2)CC1,6,51.01983567,-0.30065,-0.01101,-8.18110741,-0.299597514,10.88720766 01583640_DHBD, O=S(=O)(O)CNC(=S)NCCC1=CCCCC1,1,33.8465245,-0.3205,0.02272,-8.7212537,0.618243008,15.31069435 01583723_DHBD, O=S(=O)(O)CNC(=S)Nc1cc(Cl)c(F)c(Cl)c1F,1,28.21393956,-0.31833,-0.00007,-8.662204962,-0.001904798,12.32192288 01583969_DHBD, O=S(=O)(O)CNS(=O)(=O)Nc1ccccc1SCc1ccccc1,6,14.28180025,-0.32532,0.0094,-8.852412648,0.25578716,13.56385644 01584480_DHBD, O=S1(=O)CCC[C@@H]1C1(Nc2c(Nc3cc[n+]([O-])cc3)c(=S)c2=S)CCCCC1,3,17.67352357,-0.26506,-0.0272,-7.212653684,-0.74015008,8.763986504 01584567_DHBD, O=[N+]([O-])NC(=S)NC1CCCCC1,1,173.3399121,-0.31525,-0.02418,-8.57839385,-0.657971652,9.160041346 01584716_DHBD, O=[N+]([O-])NC(=S)Nc1cccc2cnccc12,1,170.1359223,-0.30714,-0.04092,-8.357709396,-1.113490488,6.964690999 01585103_DHBD, O=[N+]([O-])Nc1c(Nc2ccc(F)cc2)c(=S)c1=S,3,48.95718661,-0.30007,-0.05166,-8.165324798,-1.405740924,5.556204576 01585196_DHBD, O=[N+]([O-])c1cc(NC(=S)NCCCN2CCOCC2)ccc1Cl,1,29.00098356,-0.30447,-0.0267,-8.285054958,-0.72654438,8.829558498 01585216_DHBD, O=[N+]([O-])c1cc(NC(=S)NCCc2ccccn2)ccc1Cl,1,29.85258057,-0.28937,-0.02734,-7.874162818,-0.743959676,8.745626346 01585271_DHBD, O=[N+]([O-])c1cc(NC(=S)Nc2c(F)cc(F)cc2F)ccc1Cl,1,50.4918165,-0.31523,-0.03027,-8.577849622,-0.823689078,8.361374464 01585284_DHBD, O=[N+]([O-])c1cc(NC(=S)Nc2cc(Cl)ccc2Cl)ccc1Cl,1,49.17655564,-0.31226,-0.0295,-8.497031764,-0.8027363,8.462355334 01585419_DHBD, O=[N+]([O-])c1cc(NS(=O)(=O)NC[C@]23C[C@H]4C[C@H](C[C@H](C4)C2)C3)ccc1Cl,6,7.319614343,-0.32837,-0.03403,-8.935407418,-0.926003942,7.868273071 01585737_DHBD, O=[N+]([O-])c1cc(Nc2c(Nc3ncc[nH]3)c(=S)c2=S)ccc1Cl,3,25.58285086,-0.28714,-0.03695,-7.813481396,-1.00546123,7.485332629 01586109_DHBD, O=[N+]([O-])c1ccc(/C=N/c2ccccc2NC(=S)Nc2nc(-c3ccccc3)n[nH]2)c([N+](=O)[O-])c1,1,3.106650743,-0.28889,-0.08324,-7.861101346,-2.265076936,1.414677458 01586809_DHBD, O=[N+]([O-])c1ccc(/C=N/c2ccccc2Nc2c(Nc3ccc(C(F)(F)F)cc3)c(=S)c2=S)c([N+](=O)[O-])c1,3,9.004612495,-0.27028,-0.09199,-7.354697192,-2.503176686,0.26716757 01586833_DHBD, O=[N+]([O-])c1ccc(/C=N/c2ccccc2Nc2c(Nc3ccc(O)cc3)c(=S)c2=S)c([N+](=O)[O-])c1,3,30.71233039,-0.27597,-0.06951,-7.509530058,-1.891464414,3.215284404 01586896_DHBD, O=[N+]([O-])c1ccc(/C=N/c2ccccc2Nc2c(Nc3ccccc3NS(=O)(=O)c3ccccc3)c(=S)c2=S)cc1,3,16.54991493,-0.27582,-0.06463,-7.505448348,-1.758672782,3.855267061 01587167_DHBD, O=[N+]([O-])c1ccc(Cl)c(N=C(NS(=O)(=O)NC2([C@H]3CCCS3(=O)=O)CCCCC2)c2ccccc2)c1,6,50.22241824,-0.3206,-0.03219,-8.72397484,-0.875934966,8.109578008 01589140_DHBD, O=[N+]([O-])c1ccc(NC2CCCCC2)c(S(=O)(=O)NC(=S)Nc2nnc(-c3ccncc3)s2)c1,1,12.72681637,-0.31275,-0.03034,-8.51036535,-0.825593876,8.352194384 01589175_DHBD, O=[N+]([O-])c1ccc(NC2CCCCC2)c(S(=O)(=O)NS(=O)(=O)NCCN(Cc2ccccn2)Cc2ccccn2)c1,6,65.76516945,-0.30746,-0.02335,-8.366417044,-0.63538619,9.268890855 01590183_DHBD, O=[N+]([O-])c1ccc(NS(=O)(=O)Nc2ccccc2-c2ccc3ccccc3n2)nc1,6,13.87713126,-0.3028,-0.03283,-8.23961192,-0.893350262,8.025645856 01590627_DHBD, O=[N+]([O-])c1ccc(Nc2c(NS(=O)(=O)c3ccccc3Cl)c(=S)c2=S)nc1,3,38.6898326,-0.30195,-0.05366,-8.21648223,-1.460163724,5.293916602 01590673_DHBD, O=[N+]([O-])c1ccc(Nc2c(N[C@H]3CCCc4ccccc43)c(=S)c2=S)c(Cl)c1,3,26.34051204,-0.28983,-0.05462,-7.886680062,-1.486286668,5.168018374 01590869_DHBD, O=[N+]([O-])c1ccc(Nc2c(Nc3ccc(Cl)cc3)c(=S)c2=S)cc1,3,42.54241952,-0.28809,-0.04838,-7.839332226,-1.316487532,5.986356854 01590883_DHBD, O=[N+]([O-])c1ccc(Nc2c(Nc3ccc(F)cc3)c(=S)c2=S)[n+]([O-])c1,3,43.97454091,-0.28798,-0.06445,-7.836338972,-1.75377473,3.878872979 01590941_DHBD, O=[N+]([O-])c1ccc(Nc2c(Nc3ccc4cccnc4n3)c(=S)c2=S)[n+]([O-])c1,3,35.87860316,-0.28883,-0.05919,-7.859468662,-1.610642766,4.568690352 01591015_DHBD, O=[N+]([O-])c1ccc(Nc2c(Nc3ccccc3C#Cc3cc([N+](=O)[O-])ccc3O)c(=S)c2=S)cc1,3,32.7522948,-0.28662,-0.05118,-7.799331468,-1.392679452,5.61915369 01591080_DHBD, O=[N+]([O-])c1ccc(Nc2c(Nc3nc4ccccc4s3)c(=S)c2=S)nc1,3,58.27928208,-0.29472,-0.05582,-8.019743808,-1.518940348,5.010645589 01591204_DHBD, O=[N+]([O-])c1ccc(O)c(C#Cc2ccccc2NC(=S)NCc2ccc(Br)cc2)c1,1,35.53421198,-0.30064,-0.03595,-8.180835296,-0.97824983,7.616476616 01591813_DHBD, O=[N+]([O-])c1cccc(/N=N/c2cccc(NC(=S)NS(=O)(=O)C(F)(F)F)c2)c1,1,29.86132721,-0.31906,-0.04716,-8.682069284,-1.283289624,6.146352519 01592279_DHBD, O=[N+]([O-])c1cccc(/N=N/c2cccc(Nc3c(Nc4ccc(Cl)c(C(F)(F)F)c4)c(=S)c3=S)c2)c1,3,39.40234521,-0.28655,-0.05216,-7.79742667,-1.419346624,5.490632582 01592290_DHBD, O=[N+]([O-])c1cccc(/N=N/c2cccc(Nc3c(Nc4ccc(OC(F)(F)F)cc4)c(=S)c3=S)c2)c1,3,3.932943289,-0.27815,-0.05339,-7.56885091,-1.452816646,5.329325478 01592593_DHBD, O=[N+]([O-])c1ccccc1CNS(=O)(=O)NC[C@@H]1CCC2=NN(c3ccccc3)[C]N21,6,58.67631593,-0.29831,-0.03817,-8.117432734,-1.038659138,7.325336964 01592853_DHBD, O=[N+]([O-])c1ccccc1CNc1c(Nc2cc[nH]n2)c(=S)c1=S,3,8.297776003,-0.26924,-0.04441,-7.326397336,-1.208458274,6.506998484 01592890_DHBD, O=[N+]([O-])c1ccccc1CNc1c(Nc2ccccc2-c2ccccc2)c(=S)c1=S,3,10.66637408,-0.27027,-0.04754,-7.354425078,-1.293629956,6.096517804 01593019_DHBD, O=[N+]([O-])c1cnc(NC(=S)Nc2c(Cl)c(Cl)cc(Cl)c2Cl)s1,1,61.76762704,-0.32126,-0.04851,-8.741934364,-1.320025014,5.969308136 01593264_DHBD, O=[N+]([O-])c1cnc(NS(=O)(=O)Nc2ccc3ccccc3c2-c2c(P(c3ccccc3)c3ccccc3)ccc3ccccc23)s1,6,12.90354931,-0.28336,-0.04064,-7.710622304,-1.105871296,7.001411316 01593373_DHBD, O=[N+]([O-])c1cnc(Nc2c(NCc3ccc(Br)cc3)c(=S)c2=S)s1,3,39.78005583,-0.29304,-0.05735,-7.974028656,-1.56057379,4.809995289 01593437_DHBD, O=[N+]([O-])c1cnc(Nc2c(Nc3ccc(Br)c(C(F)(F)F)c3)c(=S)c2=S)s1,3,44.16878211,-0.30017,-0.06387,-8.168045938,-1.737992118,3.954936492 01593529_DHBD, O=c1c(N/C(=N/c2ccccc2)c2ccccc2)c(NC2([C@H]3CCCS3(=O)=O)CCCCC2)c(=O)c1=O,5,49.35213534,-0.28603,-0.036,-7.783276742,-0.9796104,7.609919417 01593544_DHBD, O=c1c(N/C(=N/c2ccccc2)c2ccccc2)c(NS(=O)(=O)c2ccc(Cl)cc2)c1=O,2,53.85818179,-0.29459,-0.02141,-8.016206326,-0.582596074,9.523310191 01593559_DHBD, O=c1c(N/C(=N/c2ccccc2)c2ccccc2)c(N[C@@H]2CCCC[C@H]2n2cncc2-c2ccccc2)c(=O)c1=O,5,56.2473643,-0.28811,-0.04373,-7.839876454,-1.189954522,6.596176395 01593646_DHBD, O=c1c(N/C(=N/c2ccccc2)c2ccccc2)c(Nc2cc[n+]([O-])cc2)c(=O)c1=O,5,86.80072551,-0.28944,-0.05603,-7.876067616,-1.524654742,4.983105352 01594210_DHBD, O=c1c(NC(=Nc2cc([N+](=O)[O-])ccc2Cl)c2ccccc2)c(Nc2ccccc2/N=C/c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(=O)c1=O,5,63.72142553,-0.30199,-0.06866,-8.217570686,-1.868334724,3.326756793 01594432_DHBD, O=c1c(NC(=Nc2cc([N+](=O)[O-])ccc2Cl)c2ccccc2)c1Nc1nnc(-c2ccccc2F)s1,4,15.61001385,-0.30343,-0.01815,-8.256755102,-0.49388691,9.950839589 01594853_DHBD, O=c1c(NC(=S)c2ccccc2)c(Nc2c(-c3ccccc3)cccc2-c2ccccc2)c1=O,2,57.61639116,-0.29186,-0.02878,-7.941919204,-0.783144092,8.556779005 01594902_DHBD, O=c1c(NC(=S)c2ccccc2)c(Nc2cc(F)c(F)c(F)c2F)c1=O,2,40.42536634,-0.30815,-0.0456,-8.38519291,-1.24083984,6.350937139 01595062_DHBD, O=c1c(NC(=S)c2ccccc2)c(Nc2nnc(-c3ccc(C(F)(F)F)cc3)s2)c1=O,2,52.24991618,-0.31126,-0.04421,-8.469820364,-1.203015994,6.533227281 01595124_DHBD, O=c1c(NC(=S)c2ccccc2)c1Nc1c(-c2ccccc2)cccc1-c1ccccc1,4,82.18557296,-0.28364,-0.01762,-7.718241496,-0.479464868,10.0203459 01595387_DHBD, O=c1c(NC(CO)CO)c1N[C@H]1OC[C@@H](O)[C@H](O)[C@H]1O,4,35.13738609,-0.28609,0.07378,-7.784909426,2.007657092,22.00690634 01595802_DHBD, O=c1c(NC2([C@H]3CCCS3(=O)=O)CCCCC2)c(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2NC2CCCCC2)c1=O,2,18.32749876,-0.30407,-0.02396,-8.274170398,-0.651985144,9.188893023 01596116_DHBD, O=c1c(NC2=NCCS2)c(Nc2ncccn2)c(=O)c1=O,5,37.44740392,-0.30957,-0.04142,-8.423833098,-1.127096188,6.899119006 01596594_DHBD, O=c1c(NC2CCCCC2)c1NS(=O)(=O)c1ccc(Cl)cc1,4,21.18835751,-0.30416,-0.00524,-8.276619424,-0.142587736,11.64390846 01597009_DHBD, O=c1c(NC=C(c2ccc(F)cc2)c2ccc(F)cc2)c(NCCc2ccc(O)c(O)c2)c1=O,2,11.14564742,-0.26986,0.00062,-7.343268404,0.016871068,12.41241223 01597155_DHBD, O=c1c(NC=C(c2ccc(F)cc2)c2ccc(F)cc2)c(Nc2cc(Cl)cc(Cl)c2Cl)c(=O)c1=O,5,47.69388746,-0.28189,-0.04927,-7.670621546,-1.340705678,5.869638706 01597189_DHBD, O=c1c(NC=C(c2ccc(F)cc2)c2ccc(F)cc2)c(Nc2ccc(Cl)c(C(F)(F)F)c2)c(=O)c1=O,5,73.73506909,-0.28229,-0.05448,-7.681506106,-1.482477072,5.186378532 01597397_DHBD, O=c1c(NC=C(c2ccc(F)cc2)c2ccc(F)cc2)c1NCc1c(F)c(F)c(F)c(F)c1F,4,35.32414219,-0.27356,0.01559,-7.443950584,0.424225726,14.37563772 01597455_DHBD, O=c1c(NC=C(c2ccc(F)cc2)c2ccc(F)cc2)c1Nc1cc(Cl)c(Oc2ncc(C(F)(F)F)cc2Cl)c(Cl)c1,4,54.18894465,-0.27514,-0.00334,-7.486944596,-0.090886076,11.89308204 01597658_DHBD, O=c1c(NC=Cc2ccccc2)c(NC[C@@H]2CCCO2)c1=O,2,9.565712193,-0.27314,0.01325,-7.432521796,0.36055105,14.06876079 01597743_DHBD, O=c1c(NC=Cc2ccccc2)c(Nc2c(Cl)cc(Cl)cc2Cl)c(=O)c1=O,5,46.01315853,-0.28749,-0.04533,-7.823005386,-1.233492762,6.386346015 01597944_DHBD, O=c1c(NC=Cc2ccccc2)c(Nc2nccs2)c(=O)c1=O,5,70.70850559,-0.28405,-0.04729,-7.72939817,-1.286827106,6.1293038 01598105_DHBD, O=c1c(NC=Cc2ccccc2)c1Nc1ccc(F)cc1,4,31.05508029,-0.26731,0.01284,-7.273879334,0.349394376,14.01499175 01598549_DHBD, O=c1c(NCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1Nc1c(F)c(F)nc(F)c1F,4,22.73612593,-0.3135,0.00388,-8.5307739,0.105580232,12.83994163 01598628_DHBD, O=c1c(NCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1Nc1ccccn1,4,10.98135659,-0.28806,0.01391,-7.838515884,0.378510574,14.15531582 01598745_DHBD, O=c1c(NCC(F)(F)F)c(N[N+](=O)[O-])c(=O)c1=O,5,173.7920081,-0.34005,-0.07588,-9.25323657,-2.064801032,2.379897205 01598748_DHBD, O=c1c(NCC(F)(F)F)c(N[PH](c2ccccc2)(c2ccccc2)c2ccccc2)c1=O,2,9.026475134,-0.29032,0.00727,-7.900013648,0.197826878,13.28451975 01598755_DHBD, O=c1c(NCC(F)(F)F)c(Nc2c(Cl)c(Cl)cc(Cl)c2Cl)c(=O)c1=O,5,47.97567481,-0.31178,-0.0507,-8.483970292,-1.37961798,5.682102804 01598763_DHBD, O=c1c(NCC(F)(F)F)c(Nc2c(F)c(F)cc(F)c2F)c(=O)c1=O,5,46.19194693,-0.31266,-0.05332,-8.507916324,-1.450911848,5.338505557 01598771_DHBD, O=c1c(NCC(F)(F)F)c(Nc2c(F)cc(O)cc2F)c(=O)c1=O,5,42.340218,-0.29549,-0.04159,-8.040696586,-1.131722126,6.876824528 01599276_DHBD, O=c1c(NCC2CCCCC2)c(Nc2c(NC3CCCCC3)c(=O)c2=O)c1=O,2,7.592859374,-0.28107,-0.01062,-7.648308198,-0.288985068,10.93835381 01599521_DHBD, O=c1c(NCC2CCCCC2)c1N[C@@H]1CCCC[C@H]1n1cncc1-c1ccccc1,4,1.805510553,-0.27795,0.02729,-7.56340863,0.742599106,15.91002237 01599674_DHBD, O=c1c(NCCC2=CCCCC2)c(NC2(C3CC3)CC2)c1=O,2,12.96444858,-0.28092,0.03714,-7.644226488,1.010631396,17.20179064 01599754_DHBD, O=c1c(NCCC2=CCCCC2)c(NCc2ccccc2)c1=O,2,30.94652132,-0.28314,0.02832,-7.704635796,0.770626848,16.04510068 01599883_DHBD, O=c1c(NCCC2=CCCCC2)c(Nc2ccc(Br)cn2)c1=O,2,15.95506546,-0.28471,0.00409,-7.747357694,0.111294626,12.86748187 01599910_DHBD, O=c1c(NCCC2=CCCCC2)c(Nc2ccc(OC(F)(F)F)cc2)c(=O)c1=O,5,47.02249352,-0.29059,-0.04303,-7.907360726,-1.170906542,6.687977186 01599952_DHBD, O=c1c(NCCC2=CCCCC2)c(Nc2ccccc2)c(=O)c1=O,5,38.88041138,-0.28244,-0.0362,-7.685587816,-0.98505268,7.583690619 01600352_DHBD, O=c1c(NCCCCCc2cnc[nH]2)c(NCc2ccc(F)cc2)c1=O,2,25.98842183,-0.28545,0.02485,-7.76749413,0.67620329,15.59003104 01600420_DHBD, O=c1c(NCCCCCc2cnc[nH]2)c(Nc2c(Cl)c(Cl)cc(Cl)c2Cl)c1=O,2,27.9555559,-0.29363,0.00026,-7.990083382,0.007074964,12.36520039 01600471_DHBD, O=c1c(NCCCCCc2cnc[nH]2)c(Nc2cc3cccnc3c3ncccc23)c1=O,2,37.99496353,-0.28579,-0.01027,-7.776746006,-0.279461078,10.98425421 01601029_DHBD, O=c1c(NCCCCc2c[nH]cn2)c(Nc2c(-c3ccccc3)nc(-c3ccccc3)nc2-c2ccccc2)c(=O)c1=O,5,6.992519172,-0.26925,-0.01766,-7.32666945,-0.480553324,10.01510014 01601285_DHBD, O=c1c(NCCCCc2c[nH]cn2)c1NCCNCc1ccccn1,4,7.084715417,-0.26674,0.02216,-7.258368836,0.603004624,15.23725372 01601301_DHBD, O=c1c(NCCCCc2c[nH]cn2)c1NCS(=O)(=O)O,4,9.092022365,-0.29543,0.06421,-8.039063902,1.747243994,20.75185838 01601403_DHBD, O=c1c(NCCCCc2c[nH]cn2)c1Nc1ccc2ccccc2c1,4,15.44465474,-0.2787,0.00478,-7.58381718,0.130070492,12.95797122 01601437_DHBD, O=c1c(NCCCCc2c[nH]cn2)c1Nc1nc(-c2ccccc2)n[nH]1,4,6.410360973,-0.292,0.02917,-7.9457288,0.793756538,16.15657307 01601496_DHBD, O=c1c(NCCCN2CCOCC2)c(NCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(=O)c1=O,5,37.29460891,-0.29609,-0.04334,-8.057023426,-1.179342076,6.64732255 01601970_DHBD, O=c1c(NCCCN2CCOCC2)c1Nc1cc(Cl)c(OC(F)(F)[C@@H](F)C(F)(F)F)cc1Cl,4,9.768682751,-0.28385,0.01629,-7.72395589,0.443273706,14.46743851 01602153_DHBD, O=c1c(NCCCc2c[nH]cn2)c(NCS(=O)(=O)O)c(=O)c1=O,5,43.3334251,-0.31216,-0.05474,-8.494310624,-1.489552036,5.152281095 01602660_DHBD, O=c1c(NCCCc2c[nH]cn2)c1Nc1ncccc1-c1ccccc1,4,40.164756,-0.27206,0.01489,-7.403133484,0.405177746,14.28383693 01602762_DHBD, O=c1c(NCCCl)c(NCCc2cccs2)c1=O,2,5.301682602,-0.28913,0.0261,-7.867632082,0.71021754,15.75396103 01602811_DHBD, O=c1c(NCCCl)c(NS(=O)(=O)c2ccccc2Cl)c(=O)c1=O,5,50.55183098,-0.32901,-0.06496,-8.952822714,-1.767652544,3.811989546 01602972_DHBD, O=c1c(NCCCl)c(Nc2ccc3ccccc3c2-c2c(P(c3ccccc3)c3ccccc3)ccc3ccccc23)c(=O)c1=O,5,54.42496196,-0.27734,-0.03776,-7.546809676,-1.027502464,7.379105999 01603358_DHBD, O=c1c(NCCCn2ccnc2)c(NCCc2ccc(O)c(O)c2)c(=O)c1=O,5,15.32353629,-0.28856,-0.03337,-7.852121584,-0.908044418,7.954828103 01603520_DHBD, O=c1c(NCCCn2ccnc2)c(Nc2cc[n+]([O-])cc2)c1=O,2,24.86407526,-0.29367,-0.01915,-7.991171838,-0.52109831,9.819695602 01603550_DHBD, O=c1c(NCCCn2ccnc2)c(Nc2ccc(F)c(F)c2F)c1=O,2,14.02741216,-0.29327,-0.00252,-7.980287278,-0.068572728,12.00062011 01603977_DHBD, O=c1c(NCCN(Cc2ccccn2)Cc2ccccn2)c(NCc2cccs2)c1=O,2,16.7798754,-0.26797,0.02172,-7.291838858,0.591031608,15.17955036 01604309_DHBD, O=c1c(NCCN(Cc2ccccn2)Cc2ccccn2)c1N[C@@H]1CCCC[C@H]1P(c1ccccc1)c1ccccc1,4,8.275622866,-0.26634,0.02895,-7.247484276,0.78777003,16.12772139 01604328_DHBD, O=c1c(NCCN(Cc2ccccn2)Cc2ccccn2)c1Nc1c(Cl)cc(Cl)cc1Cl,4,29.17625746,-0.27211,0.01627,-7.404494054,0.442729478,14.46481563 01604365_DHBD, O=c1c(NCCN(Cc2ccccn2)Cc2ccccn2)c1Nc1ccc(Cl)c([N+](=O)[O-])c1,4,5.612015107,-0.29035,-0.03555,-7.90082999,-0.96736527,7.668934211 01604499_DHBD, O=c1c(NCCN2CCCCC2)c(NC[C@@H]2CCCN2)c1=O,2,13.45823823,-0.27712,0.03522,-7.540823168,0.958385508,16.94999419 01604615_DHBD, O=c1c(NCCN2CCCCC2)c(Nc2cc(Cl)c(F)c(Cl)c2F)c(=O)c1=O,5,61.14546786,-0.2954,-0.03834,-8.03824756,-1.043285076,7.303042486 01604702_DHBD, O=c1c(NCCN2CCCCC2)c(Nc2ccc3cccnc3n2)c1=O,2,11.59426528,-0.28529,-0.0167,-7.763140306,-0.45443038,10.14099837 01604766_DHBD, O=c1c(NCCN2CCCCC2)c(Nc2nc(-c3ccccc3)nc3ccccc23)c1=O,2,46.21021136,-0.28251,-0.017,-7.687492614,-0.4625938,10.10165517 01605031_DHBD, O=c1c(NCCN2CCOCC2)c(NCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1=O,2,5.438723342,-0.28997,0.0298,-7.890489658,0.81089972,16.23919378 01605118_DHBD, O=c1c(NCCN2CCOCC2)c(N[C@H]2[C@H]3C[C@@H]4C[C@H](C3)C[C@H]2C4)c(=O)c1=O,5,30.42683723,-0.27527,-0.0223,-7.490482078,-0.60681422,9.406592042 01605127_DHBD, O=c1c(NCCN2CCOCC2)c(N[N+](=O)[O-])c1=O,2,24.22622558,-0.30398,-0.02417,-8.271721372,-0.657699538,9.161352786 01605251_DHBD, O=c1c(NCCN2CCOCC2)c(Nc2ccc3cccnc3c2O)c(=O)c1=O,5,35.51768656,-0.27001,-0.03373,-7.347350114,-0.917840522,7.907616268 01605880_DHBD, O=c1c(NCCNCc2ccccn2)c(Nc2ccccc2NS(=O)(=O)c2ccccc2)c(=O)c1=O,5,45.8523905,-0.27913,-0.03322,-7.595518082,-0.903962708,7.974499701 01606134_DHBD, O=c1c(NCCNCc2ccccn2)c1Nc1nnc(-c2ccc(C(F)(F)F)cc2)s1,4,8.553613015,-0.29337,-0.02181,-7.983008418,-0.593480634,9.470852596 01606224_DHBD, O=c1c(NCCO)c(NCCc2ccc(O)c(O)c2)c(=O)c1=O,5,28.88102258,-0.30203,-0.04142,-8.218659142,-1.127096188,6.899119006 01606811_DHBD, O=c1c(NCCOP2N(c3ccccc3)CCN2c2ccccc2)c(NCCN2CCCCC2)c1=O,2,3.151956881,-0.27273,0.01968,-7.421365122,0.535520352,14.91201663 01607107_DHBD, O=c1c(NCCOP2N(c3ccccc3)CCN2c2ccccc2)c(Nc2cccs2)c(=O)c1=O,5,42.30907484,-0.27439,-0.03991,-7.466536046,-1.086006974,7.097146426 01607469_DHBD, O=c1c(NCCSCc2[nH]cnc2Br)c(NCc2ccco2)c1=O,2,2.694265443,-0.28681,0.03074,-7.804501634,0.836478436,16.36246913 01607568_DHBD, O=c1c(NCCSCc2[nH]cnc2Br)c(Nc2cc(Cl)ccc2Cl)c1=O,2,25.182092,-0.29752,-0.00107,-8.095935728,-0.029116198,12.19077889 01607667_DHBD, O=c1c(NCCSCc2[nH]cnc2Br)c(Nc2ccccc2-c2ccccc2)c(=O)c1=O,5,11.59208014,-0.27112,-0.02334,-7.377554768,-0.635114076,9.270202295 01607693_DHBD, O=c1c(NCCSCc2[nH]cnc2Br)c(Nc2ccccn2)c(=O)c1=O,5,75.1577439,-0.30273,-0.05471,-8.237707122,-1.488735694,5.156215415 01608055_DHBD, O=c1c(NCCSCc2c[nH]cn2)c(NCc2ccccc2[N+](=O)[O-])c(=O)c1=O,5,1.676846865,-0.2778,-0.04888,-7.55932692,-1.330093232,5.920784861 01608287_DHBD, O=c1c(NCCSCc2c[nH]cn2)c(Nc2cccs2)c1=O,2,21.0867427,-0.27976,0.0036,-7.612661264,0.09796104,12.80322131 01608461_DHBD, O=c1c(NCCSCc2c[nH]cn2)c1Nc1ccc(Cl)c(C(F)(F)F)c1,4,12.41516202,-0.28043,0.01703,-7.630892902,0.463410142,14.56448506 01608581_DHBD, O=c1c(NCCSCc2ccccn2)c(NCCN(Cc2ccccn2)Cc2ccccn2)c(=O)c1=O,5,29.9060258,-0.27802,-0.0203,-7.565313428,-0.55239142,9.668880017 01608585_DHBD, O=c1c(NCCSCc2ccccn2)c(NCCN2CCOCC2)c(=O)c1=O,5,31.07764439,-0.29187,-0.03343,-7.942191318,-0.909677102,7.946959464 01608625_DHBD, O=c1c(NCCSCc2ccccn2)c(NC[C@@H]2C[C@@H]3C[C@H]2[C@H]2[C@H]4C=C[C@H](C4)[C@@H]32)c(=O)c1=O,5,33.32078463,-0.29584,-0.03816,-8.050220576,-1.038387024,7.326648404 01608905_DHBD, O=c1c(NCCSCc2ccccn2)c(Nc2ncc[nH]2)c1=O,2,6.342836891,-0.27215,0.01556,-7.40558251,0.423409384,14.3717034 01608980_DHBD, O=c1c(NCCSCc2ccccn2)c1NCc1cc2ccccc2c(-c2c(O)ccc3ccccc23)c1O,4,4.035748526,-0.27655,-0.00091,-7.52531267,-0.024762374,12.21176193 01609036_DHBD, O=c1c(NCCSCc2ccccn2)c1Nc1cc(Cl)c(Oc2ncc(C(F)(F)F)cc2Cl)c(Cl)c1,4,18.79021528,-0.28314,0.00857,-7.704635796,0.233201698,13.45500693 01609043_DHBD, O=c1c(NCCSCc2ccccn2)c1Nc1cc2cccnc2c2ncccc12,4,32.07657701,-0.27453,0.00237,-7.470345642,0.064491018,12.64191421 01609181_DHBD, O=c1c(NCCc2c[nH]c3ccccc23)c(NCN2CCCCC2)c1=O,2,0.295904637,-0.27409,0.03743,-7.458372626,1.018522702,17.2398224 01609383_DHBD, O=c1c(NCCc2c[nH]c3ccccc23)c(Nc2ccc3cc4ccccc4cc3c2)c(=O)c1=O,5,49.46232436,-0.26615,-0.03855,-7.24231411,-1.04899947,7.275502249 01609626_DHBD, O=c1c(NCCc2c[nH]c3ccccc23)c1Nc1ccc([N+](=O)[O-])cc1Cl,4,37.9940642,-0.28139,-0.03433,-7.657015846,-0.934167362,7.828929875 01609783_DHBD, O=c1c(NCCc2c[nH]cn2)c(NCc2ccco2)c(=O)c1=O,5,39.55476233,-0.27282,-0.01485,-7.423814148,-0.40408929,10.38361475 01609909_DHBD, O=c1c(NCCc2c[nH]cn2)c(Nc2ccc(Br)cn2)c1=O,2,16.1433996,-0.28485,-0.00342,-7.75116729,-0.093062988,11.88259052 01610012_DHBD, O=c1c(NCCc2c[nH]cn2)c(Nc2cccs2)c(=O)c1=O,5,39.24048681,-0.2773,-0.03595,-7.54572122,-0.97824983,7.616476616 01610335_DHBD, O=c1c(NCCc2ccc(Br)s2)c(NCc2ccc(Br)cc2)c1=O,2,28.26000972,-0.29004,0.01683,-7.892394456,0.457967862,14.53825626 01610463_DHBD, O=c1c(NCCc2ccc(Br)s2)c(Nc2ccc(-c3ccc(I)cc3)cc2)c(=O)c1=O,5,50.67818938,-0.28723,-0.03855,-7.815930422,-1.04899947,7.275502249 01610489_DHBD, O=c1c(NCCc2ccc(Br)s2)c(Nc2ccc(F)c(F)c2F)c(=O)c1=O,5,52.94944135,-0.2986,-0.04149,-8.12532404,-1.129000986,6.889938927 01610687_DHBD, O=c1c(NCCc2ccc(Br)s2)c1N[C@@H](c1ccccc1)P(=O)(Oc1ccccc1)Oc1ccccc1,4,9.226252677,-0.28475,0.02315,-7.74844615,0.62994391,15.36708626 01611052_DHBD, O=c1c(NCCc2ccc(O)c(O)c2)c(Nc2ccc(Cl)c([N+](=O)[O-])c2)c(=O)c1=O,5,44.68230543,-0.29758,-0.0537,-8.097568412,-1.46125218,5.288670842 01611102_DHBD, O=c1c(NCCc2ccc(O)c(O)c2)c(Nc2cccc(CO)c2)c(=O)c1=O,5,52.54689885,-0.28678,-0.03538,-7.803685292,-0.962739332,7.691228689 01611222_DHBD, O=c1c(NCCc2ccc(O)c(O)c2)c1NCC1CCCCC1,4,27.88399253,-0.27047,0.04584,-7.359867358,1.247370576,18.34274333 01611384_DHBD, O=c1c(NCCc2ccc(O)c(O)c2)c1Nc1nnc(-c2ccc(C(F)(F)F)cc2)s1,4,4.002729323,-0.29169,-0.01963,-7.937293266,-0.534159782,9.756746488 01611618_DHBD, O=c1c(NCCc2ccc(O)cc2)c(Nc2ccc(Br)c(C(F)(F)F)c2)c1=O,2,23.34910624,-0.29427,-0.00946,-8.007498678,-0.257419844,11.09048084 01611839_DHBD, O=c1c(NCCc2ccc(O)cc2)c1N[C@@H](Cc1ccccc1)c1ccccc1,4,0.37181887,-0.27195,0.03809,-7.40014023,1.036482226,17.32637743 01611902_DHBD, O=c1c(NCCc2ccc(O)cc2)c1Nc1ccc(F)cc1,4,8.06408627,-0.27533,0.03191,-7.492114762,0.868315774,16.51590759 01612074_DHBD, O=c1c(NCCc2ccccc2)c(NCc2ccccc2[N+](=O)[O-])c(=O)c1=O,5,46.89425868,-0.28651,-0.04393,-7.796338214,-1.195396802,6.569947598 01612130_DHBD, O=c1c(NCCc2ccccc2)c(Nc2c(-c3ccccc3)cccc2-c2ccccc2)c(=O)c1=O,5,45.61094075,-0.28062,-0.03131,-7.636063068,-0.851988934,8.224984717 01612143_DHBD, O=c1c(NCCc2ccccc2)c(Nc2c(F)c(F)cc(F)c2F)c1=O,2,23.93445528,-0.2955,-0.00332,-8.0409687,-0.090341848,11.89570492 01612360_DHBD, O=c1c(NCCc2ccccc2)c1NC(=Nc1cc([N+](=O)[O-])ccc1Cl)c1ccccc1,4,18.16980577,-0.29735,-0.03349,-8.09130979,-0.911309786,7.939090825 01612414_DHBD, O=c1c(NCCc2ccccc2)c1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1NC1CCCCC1,4,8.111714768,-0.30533,-0.02574,-8.308456762,-0.700421436,8.955456726 01612439_DHBD, O=c1c(NCCc2ccccc2)c1Nc1c(-c2ccccc2)nc(-c2ccccc2)nc1-c1ccccc1,4,32.56122638,-0.2705,-0.00066,-7.3606837,-0.017959524,12.24454793 01612858_DHBD, O=c1c(NCCc2ccccc2Cl)c(Nc2ccccc2C#Cc2cc([N+](=O)[O-])ccc2O)c(=O)c1=O,5,45.36760229,-0.29135,-0.04974,-7.92804139,-1.353495036,5.808001032 01612897_DHBD, O=c1c(NCCc2ccccc2Cl)c(Nc2ncc([N+](=O)[O-])s2)c1=O,2,41.76351203,-0.30981,-0.04989,-8.430363834,-1.357576746,5.788329434 01612923_DHBD, O=c1c(NCCc2ccccc2Cl)c(Nc2nonc2/C=C/c2ccccc2)c1=O,2,20.07417486,-0.29386,-0.02452,-7.996342004,-0.667223528,9.11545239 01613173_DHBD, O=c1c(NCCc2ccccn2)c(NCN2CCCCC2)c(=O)c1=O,5,29.79468861,-0.28591,-0.02523,-7.780011374,-0.686543622,9.022340159 01613310_DHBD, O=c1c(NCCc2ccccn2)c(Nc2cc(Cl)ccc2Cl)c(=O)c1=O,5,58.27454898,-0.29934,-0.04655,-8.145460476,-1.26669067,6.226350351 01613738_DHBD, O=c1c(NCCc2cccs2)c(NCCc2ccccc2Cl)c1=O,2,2.185383636,-0.28422,0.02885,-7.734024108,0.78504889,16.11460699 01613770_DHBD, O=c1c(NCCc2cccs2)c(NCc2ccc(F)cc2)c1=O,2,11.75453182,-0.28297,0.02149,-7.700009858,0.584772986,15.14938724 01614155_DHBD, O=c1c(NCCc2cccs2)c1Nc1cc(Cl)c(OC(F)(F)C(F)F)c(Cl)c1,4,15.46697673,-0.29089,0.01401,-7.915524146,0.381231714,14.16843022 01614233_DHBD, O=c1c(NCCc2cccs2)c1Nc1nc2ccccc2[nH]1,4,21.49908154,-0.27728,0.03517,-7.545176992,0.957024938,16.94343699 01614481_DHBD, O=c1c(NCN2CCCCC2)c(Nc2cccc(Cl)c2Cl)c1=O,2,11.26045622,-0.28811,0.00265,-7.839876454,0.07211021,12.67863452 01614512_DHBD, O=c1c(NCN2CCCCC2)c(Nc2ccccc2C#Cc2ccccc2B(O)O)c(=O)c1=O,5,93.93402373,-0.28273,-0.04422,-7.693479122,-1.203288108,6.531915841 01614613_DHBD, O=c1c(NCN2CCCCC2)c1N[C@@H]1CCc2ccccc21,4,33.70498671,-0.27501,0.04088,-7.483407114,1.112402032,17.69226916 01614750_DHBD, O=c1c(NCN2CCOCC2)c(NC(CO)(CO)CO)c(=O)c1=O,5,44.71547499,-0.30118,-0.03808,-8.195529452,-1.036210112,7.337139923 01614919_DHBD, O=c1c(NCN2CCOCC2)c(Nc2ccc(Cl)cc2)c(=O)c1=O,5,37.22729973,-0.28931,-0.0445,-7.872530134,-1.2109073,6.495195525 01615040_DHBD, O=c1c(NCN2CCOCC2)c(Nc2ncc[nH]2)c1=O,2,37.74993707,-0.29006,0.00749,-7.892938684,0.203813386,13.31337142 01615092_DHBD, O=c1c(NCN2CCOCC2)c1NS(=O)(=O)c1ccc(Cl)cc1,4,1.800002559,-0.30652,-0.00682,-8.340838328,-0.185581748,11.43670096 01615170_DHBD, O=c1c(NCN2CCOCC2)c1Nc1ccc([N+](=O)[O-])cn1,4,31.57386703,-0.30284,-0.04099,-8.240700376,-1.115395286,6.95551092 01615679_DHBD, O=c1c(NCS(=O)(=O)O)c1Nc1ccccc1SCc1ccccc1,4,15.85381426,-0.28363,0.02021,-7.717969382,0.549942394,14.98152294 01615997_DHBD, O=c1c(NC[C@@H](O)c2ccccc2)c(Nc2nc(-c3ccccc3)n[nH]2)c1=O,2,11.79142388,-0.29078,0.01177,-7.912530892,0.320278178,13.87466769 01616029_DHBD, O=c1c(NC[C@@H](O)c2ccccc2)c(Nc2nnc(-c3ccncc3)s2)c1=O,2,53.03374241,-0.30439,-0.0358,-8.282878046,-0.97416812,7.636148214 01616289_DHBD, O=c1c(NC[C@@H]2CCC3=NN(c4ccccc4)[C]N32)c(N[C@H](C[C@@](O)(C[C@@H](O)c2ccccc2)c2ccccc2)c2ccccc2)c(=O)c1=O,5,19.99932006,-0.27091,-0.01026,-7.371840374,-0.279188964,10.98556565 01616318_DHBD, O=c1c(NC[C@@H]2CCC3=NN(c4ccccc4)[C]N32)c(Nc2c(Cl)cc(Cl)cc2Cl)c1=O,2,7.093272441,-0.29285,-0.01025,-7.96885849,-0.27891685,10.98687709 01616374_DHBD, O=c1c(NC[C@@H]2CCC3=NN(c4ccccc4)[C]N32)c(Nc2ccc(-c3cn(Cc4ccccn4)nn3)cc2)c(=O)c1=O,5,45.38464889,-0.28026,-0.0464,-7.626266964,-1.26260896,6.246021949 01616450_DHBD, O=c1c(NC[C@@H]2CCC3=NN(c4ccccc4)[C]N32)c(Nc2cccc3cnccc23)c(=O)c1=O,5,41.9043285,-0.29271,-0.05383,-7.965048894,-1.464789662,5.271622124 01617412_DHBD, O=c1c(NC[C@@H]2CCCO2)c(Nc2ccc(N3CCOCC3)c(F)c2)c1=O,2,17.34069167,-0.25883,0.01682,-7.043126662,0.457695748,14.53694482 01617750_DHBD, O=c1c(NC[C@@H]2C[C@@H]3C[C@H]2[C@H]2[C@H]4C=C[C@H](C4)[C@@H]32)c(NC2c3ccccc3C=Cc3ccccc32)c1=O,2,6.720668588,-0.28575,0.00222,-7.77565755,0.060409308,12.62224261 01617757_DHBD, O=c1c(NC[C@@H]2C[C@@H]3C[C@H]2[C@H]2[C@H]4C=C[C@H](C4)[C@@H]32)c(NCN2CCOCC2)c(=O)c1=O,5,17.85197058,-0.29295,-0.03036,-7.97157963,-0.826138104,8.349571505 01617936_DHBD, O=c1c(NC[C@@H]2C[C@@H]3C[C@H]2[C@H]2[C@H]4C=C[C@H](C4)[C@@H]32)c(Nc2ccc3cccnc3n2)c(=O)c1=O,5,43.11519271,-0.29123,-0.04632,-7.924776022,-1.260432048,6.256513468 01618198_DHBD, O=c1c(NC[C@@H]2C[C@@H]3C[C@H]2[C@H]2[C@H]4C=C[C@H](C4)[C@@H]32)c1Nc1nccs1,4,19.76595612,-0.28264,0.02898,-7.691030096,0.788586372,16.13165571 01618211_DHBD, O=c1c(NC[C@]23C[C@H]4C[C@H](C[C@H](C4)C2)C3)c(NC(=Nc2cc([N+](=O)[O-])ccc2Cl)c2ccccc2)c(=O)c1=O,5,49.72533351,-0.30968,-0.04953,-8.426826352,-1.347780642,5.835541269 01618249_DHBD, O=c1c(NC[C@]23C[C@H]4C[C@H](C[C@H](C4)C2)C3)c(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2NC2CCCCC2)c(=O)c1=O,5,38.85377444,-0.31479,-0.05751,-8.565876606,-1.564927614,4.789012251 01618326_DHBD, O=c1c(NC[C@]23C[C@H]4C[C@H](C[C@H](C4)C2)C3)c(Nc2cc(-c3ccccn3)cc(-c3ccccn3)c2)c(=O)c1=O,5,42.99935575,-0.28648,-0.03604,-7.795521872,-0.980698856,7.604673657 01618472_DHBD, O=c1c(NC[C@]23C[C@H]4C[C@H](C[C@H](C4)C2)C3)c(Nc2cccs2)c(=O)c1=O,5,29.51413794,-0.2874,-0.03742,-7.82055636,-1.018250588,7.423694955 01618641_DHBD, O=c1c(NC[C@]23C[C@H]4C[C@H](C[C@H](C4)C2)C3)c1Nc1ccccc1,4,13.67464749,-0.26769,0.05209,-7.284219666,1.417441826,19.16239325 01618800_DHBD, O=c1c(NCc2c(F)c(F)c(F)c(F)c2F)c(Nc2c(-c3ccccc3)cccc2-c2ccccc2)c1=O,2,47.37507338,-0.28394,0.00827,-7.726404916,0.225038278,13.41566373 01618954_DHBD, O=c1c(NCc2c(F)c(F)c(F)c(F)c2F)c(Nc2ccccc2/N=C/c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(=O)c1=O,5,28.76760473,-0.28365,-0.08381,-7.71851361,-2.280587434,1.339925386 01619309_DHBD, O=c1c(NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(N[C@H]2CN(Cc3ccccc3)C[C@@H]2c2ccccc2)c1=O,2,17.01688509,-0.29001,-0.00592,-7.891578114,-0.161091488,11.55473055 01619484_DHBD, O=c1c(NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(Nc2ccccc2/N=C/c2ccccc2)c1=O,2,41.18609582,-0.28033,-0.03257,-7.628171762,-0.886275298,8.059743293 01619499_DHBD, O=c1c(NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(Nc2cccnc2Cl)c(=O)c1=O,5,53.6246223,-0.30792,-0.04635,-8.378934288,-1.26124839,6.252579148 01619514_DHBD, O=c1c(NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(Nc2nc(=O)n(Cc3ccccc3)c(=O)[nH]2)c1=O,2,9.771682335,-0.32549,-0.02931,-8.857038586,-0.797566134,8.487272691 01619824_DHBD, O=c1c(NCc2cc3ccccc3c(-c3c(O)ccc4ccccc34)c2O)c(N[C@@H]2c3ccccc3C[C@@H]2O)c1=O,2,5.919259743,-0.27664,0.00139,-7.527761696,0.037823846,12.5133931 01620020_DHBD, O=c1c(NCc2cc3ccccc3c(-c3c(O)ccc4ccccc34)c2O)c(Nc2ccccn2)c(=O)c1=O,5,43.40816796,-0.28557,-0.03553,-7.770759498,-0.966821042,7.671557091 01620218_DHBD, O=c1c(NCc2cc3ccccc3c(-c3c(O)ccc4ccccc34)c2O)c1Nc1ccccc1C#Cc1ccccc1B(O)O,4,19.20230381,-0.26597,-0.00227,-7.237416058,-0.061769878,12.03340611 01620315_DHBD, O=c1c(NCc2ccc(Br)cc2)c(NCc2cc3ccccc3c(-c3c(O)ccc4ccccc34)c2O)c(=O)c1=O,5,39.69506376,-0.28536,-0.02397,-7.765045104,-0.652257258,9.187581583 01620349_DHBD, O=c1c(NCc2ccc(Br)cc2)c(N[C@@H]2CCCC[C@H]2n2cncc2-c2ccccc2)c(=O)c1=O,5,27.5516342,-0.29979,-0.04359,-8.157705606,-1.186144926,6.614536553 01620526_DHBD, O=c1c(NCc2ccc(Br)cc2)c(Nc2ccccc2-c2nc3ccccc3c3nc4ccccc4n23)c(=O)c1=O,5,31.05865218,-0.29089,-0.03995,-7.915524146,-1.08709543,7.091900667 01621367_DHBD, O=c1c(NCc2ccc(F)cc2)c(NCC2CCCCC2)c1=O,2,2.374229261,-0.28315,0.02084,-7.70490791,0.567085576,15.06414365 01621368_DHBD, O=c1c(NCc2ccc(F)cc2)c(NCN2CCCCC2)c(=O)c1=O,5,38.18047125,-0.28835,-0.02896,-7.84640719,-0.788042144,8.533173087 01621550_DHBD, O=c1c(NCc2ccc(F)cc2)c(Nc2ccc(I)cc2)c1=O,2,28.12537415,-0.28998,0.00424,-7.890761772,0.115376336,12.88715346 01621937_DHBD, O=c1c(NCc2ccc3c(c2)OCO3)c(NCc2ccccc2[N+](=O)[O-])c1=O,2,2.559360765,-0.29576,-0.03149,-8.048043664,-0.856886986,8.201378799 01622098_DHBD, O=c1c(NCc2ccc3c(c2)OCO3)c(Nc2ccc([N+](=O)[O-])cc2)c1=O,2,17.85179652,-0.29421,-0.03355,-8.005865994,-0.91294247,7.931222185 01622391_DHBD, O=c1c(NCc2ccc3c(c2)OCO3)c1Nc1nnc(-c2ccncc2)s1,4,19.86572619,-0.29587,-0.02469,-8.051036918,-0.671849466,9.093157912 01622600_DHBD, O=c1c(NCc2ccc3ccc4cccc5ccc2c3c45)c(Nc2ccc(F)cc2)c1=O,2,7.135630987,-0.27317,-0.02213,-7.433338138,-0.602188282,9.42888652 01622645_DHBD, O=c1c(NCc2ccc3ccc4cccc5ccc2c3c45)c(Nc2cccc3cc[nH]c23)c(=O)c1=O,5,45.24070588,-0.27443,-0.03502,-7.467624502,-0.952943228,7.738440524 01623574_DHBD, O=c1c(NCc2ccccc2[N+](=O)[O-])c(Nc2c(-c3ccccc3)cccc2-c2ccccc2)c1=O,2,42.2316845,-0.27395,-0.03292,-7.45456303,-0.895799288,8.013842897 01623691_DHBD, O=c1c(NCc2ccccc2[N+](=O)[O-])c(Nc2ccc3ccccc3c2-c2c(P(c3ccccc3)c3ccccc3)ccc3ccccc23)c1=O,2,27.82345233,-0.27075,-0.03838,-7.36748655,-1.044373532,7.297796727 01623721_DHBD, O=c1c(NCc2ccccc2[N+](=O)[O-])c(Nc2ccccc2-c2nc3ccccc3c3nc4ccccc4n23)c1=O,2,7.696997722,-0.28335,-0.03455,-7.71035019,-0.94015387,7.800078198 01624558_DHBD, O=c1c(NCc2cccs2)c(NC[C@@H]2CCCO2)c1=O,2,27.80183296,-0.28444,0.02826,-7.740010616,0.768994164,16.03723204 01624561_DHBD, O=c1c(NCc2cccs2)c(NC[C@]23C[C@H]4C[C@H](C[C@H](C4)C2)C3)c(=O)c1=O,5,28.36960155,-0.2946,-0.03168,-8.01647844,-0.862057152,8.176461442 01624895_DHBD, O=c1c(NCc2cccs2)c1N[C@@H](c1ccccc1)P(=O)(Oc1ccccc1)Oc1ccccc1,4,0.720085811,-0.28426,0.03615,-7.735112564,0.98369211,17.0719581 01625121_DHBD, O=c1c(N[C@@H](CCc2ccccc2)P(=O)(Oc2ccccc2)Oc2ccccc2)c(NC(c2ccccc2)(c2ccccc2)c2ccccc2)c(=O)c1=O,5,48.82735059,-0.28895,-0.02967,-7.86273403,-0.807362238,8.440060856 01625299_DHBD, O=c1c(N[C@@H](Cc2ccccc2)c2ccccc2)c(N[N+](=O)[O-])c1=O,2,28.92726446,-0.3146,-0.02547,-8.56070644,-0.693074358,8.990865602 01625393_DHBD, O=c1c(N[C@@H]2CCCC[C@H]2P(c2ccccc2)c2ccccc2)c(NC2([C@H]3CCCS3(=O)=O)CCCCC2)c1=O,2,15.90011005,-0.28065,0.02836,-7.63687941,0.771715304,16.05034644 01625663_DHBD, O=c1c(N[C@H](CO)c2ccccc2)c(N[C@@H]2CCCC[C@H]2n2cncc2-c2ccccc2)c(=O)c1=O,5,23.21939317,-0.28866,-0.02784,-7.854842724,-0.757565376,8.680054353 01626515_DHBD, O=c1c(Nc2c(-c3ccccc3)nc(-c3ccccc3)nc2-c2ccccc2)c1NC(c1ccccc1)(c1ccccc1)c1ccccc1,4,35.88132184,-0.27264,-0.00164,-7.418916096,-0.044626696,12.11602682 01626752_DHBD, O=c1c(Nc2c(Cl)cc(Cl)cc2Cl)c(N[C@@H](c2ccccc2)P(=O)(Oc2ccccc2)Oc2ccccc2)c1=O,2,30.77308583,-0.29214,0.00475,-7.949538396,0.12925415,12.9540369 01626811_DHBD, O=c1c(Nc2c(Cl)cc(Cl)cc2Cl)c(Nc2cccc3cc[nH]c23)c1=O,2,39.57764045,-0.27897,-0.00053,-7.591164258,-0.014422042,12.26159664 01627050_DHBD, O=c1c(Nc2c(F)c(F)c(F)c(F)c2F)c(NC(c2cc3ccccc3c3ccccc23)c2cc3ccccc3c3ccccc23)c(=O)c1=O,5,41.58818249,-0.30063,-0.04487,-8.180563182,-1.220975518,6.44667225 01627083_DHBD, O=c1c(Nc2c(F)c(F)c(F)c(F)c2F)c(N[C@@H](CCc2ccccc2)P(=O)(Oc2ccccc2)Oc2ccccc2)c1=O,2,49.4738194,-0.30224,0.00255,-8.224373536,0.06938907,12.66552013 01627345_DHBD, O=c1c(Nc2c(F)c(F)cc(F)c2F)c1Nc1cccc2cccnc12,4,57.18493234,-0.28092,-0.01474,-7.644226488,-0.401096036,10.39804059 01627546_DHBD, O=c1c(Nc2c(F)cc(F)cc2Br)c(N[C@@H]2CCCC[C@H]2P(c2ccccc2)c2ccccc2)c(=O)c1=O,5,41.35639726,-0.29477,-0.03427,-8.021104378,-0.932534678,7.836798515 01627701_DHBD, O=c1c(Nc2c(F)cc(F)cc2F)c(NS(=O)(=O)c2ncccc2OCC(F)(F)F)c1=O,2,52.1781864,-0.30724,-0.00573,-8.360430536,-0.155921322,11.57964791 01628125_DHBD, O=c1c(Nc2c(F)cccc2F)c(Nc2cccc3cc[nH]c23)c1=O,2,37.30025891,-0.26856,-0.00311,-7.307893584,-0.084627454,11.92324516 01629042_DHBD, O=c1c(Nc2cc(-c3ccccn3)[nH]n2)c(Nc2nc3ccccc3[nH]2)c(=O)c1=O,5,47.83138138,-0.285,-0.03502,-7.755249,-0.952943228,7.738440524 01629286_DHBD, O=c1c(Nc2cc(-c3ccccn3)cc(-c3ccccn3)c2)c(Nc2c(F)c(F)c(F)c(F)c2F)c1=O,2,41.87240909,-0.29111,-0.00642,-7.921510654,-0.174697188,11.48915856 01629358_DHBD, O=c1c(Nc2cc(-c3ccccn3)cc(-c3ccccn3)c2)c(Nc2ccc3cc4ccccc4cc3c2)c(=O)c1=O,5,57.80022823,-0.26721,-0.04508,-7.271158194,-1.226689912,6.419132012 01629534_DHBD, O=c1c(Nc2cc(-c3ccccn3)cc(-c3ccccn3)c2)c1Nc1cc([N+](=O)[O-])ccc1Cl,4,19.55061011,-0.28359,-0.04227,-7.716880926,-1.150225878,6.787646616 01629754_DHBD, O=c1c(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(Nc2ccc(N3CCOCC3)c(F)c2)c1=O,2,24.22642734,-0.27301,-0.01405,-7.428984314,-0.38232017,10.48852994 01629762_DHBD, O=c1c(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(Nc2ccc([N+](=O)[O-])cn2)c1=O,2,69.16777607,-0.3169,-0.05317,-8.62329266,-1.446830138,5.358177155 01629826_DHBD, O=c1c(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(Nc2nc(-c3ccccc3)cs2)c1=O,2,40.96275823,-0.29412,-0.014,-8.003416968,-0.3809596,10.49508714 01630114_DHBD, O=c1c(Nc2cc(CN3CCCC3)c(O)c(CN3CCCC3)c2)c(Nc2cc(-c3ccccn3)[nH]n2)c1=O,2,31.48519664,-0.255,0.00018,-6.938907,0.004898052,12.35470888 01630121_DHBD, O=c1c(Nc2cc(CN3CCCC3)c(O)c(CN3CCCC3)c2)c(Nc2cc(Cl)cc(Cl)c2Cl)c(=O)c1=O,5,57.07000253,-0.27555,-0.0481,-7.49810127,-1.30886834,6.023077171 01630225_DHBD, O=c1c(Nc2cc(CN3CCCC3)c(O)c(CN3CCCC3)c2)c(Nc2nc(=O)n(Cc3ccccc3)c(=O)[nH]2)c(=O)c1=O,5,63.63285526,-0.29019,-0.05183,-7.896476166,-1.410366862,5.533910098 01630911_DHBD, O=c1c(Nc2cc(Cl)c(OC(F)(F)C(F)F)c(Cl)c2)c1Nc1c(F)c(F)c(F)c(F)c1F,4,17.37628459,-0.30324,0.00454,-8.251584936,0.123539756,12.92649666 01631370_DHBD, O=c1c(Nc2cc(Cl)c(Oc3ncc(C(F)(F)F)cc3Cl)c(Cl)c2)c(Nc2cc(-c3ccccn3)[nH]n2)c1=O,2,55.00364576,-0.28965,-0.01099,-7.88178201,-0.299053286,10.88983054 01631498_DHBD, O=c1c(Nc2cc(Cl)c(Oc3ncc(C(F)(F)F)cc3Cl)c(Cl)c2)c(Nc2ncc([N+](=O)[O-])s2)c1=O,2,39.62684553,-0.30999,-0.05659,-8.435261886,-1.539893126,4.909664719 01631632_DHBD, O=c1c(Nc2cc(Cl)c(Oc3ncc(C(F)(F)F)cc3Cl)c(Cl)c2)c1Nc1cccs1,4,0.045072095,-0.27944,0.0047,-7.603953616,0.12789358,12.9474797 01632431_DHBD, O=c1c(Nc2cc(F)c(F)c(F)c2F)c(NC2([C@H]3CCCS3(=O)=O)CCCCC2)c1=O,2,18.51914537,-0.2889,0.00132,-7.86137346,0.035919048,12.50421302 01632678_DHBD, O=c1c(Nc2cc(F)cc(F)c2Cl)c(N[C@H](CO)c2ccccc2)c(=O)c1=O,5,51.39841924,-0.30166,-0.0457,-8.208590924,-1.24356098,6.33782274 01632910_DHBD, O=c1c(Nc2cc([N+](=O)[O-])ccc2Cl)c(Nc2c(-c3ccccc3)nc(-c3ccccc3)nc2-c2ccccc2)c(=O)c1=O,5,63.23433214,-0.29236,-0.04929,-7.955524904,-1.341249906,5.867015826 01632934_DHBD, O=c1c(Nc2cc([N+](=O)[O-])ccc2Cl)c(Nc2c3ccccc3nc3ccccc23)c1=O,2,49.592603,-0.28658,-0.04669,-7.798243012,-1.270500266,6.207990193 01632967_DHBD, O=c1c(Nc2cc([N+](=O)[O-])ccc2Cl)c(Nc2cccc3cnccc23)c(=O)c1=O,5,61.36887359,-0.29947,-0.05069,-8.148997958,-1.379345866,5.683414244 01634120_DHBD, O=c1c(Nc2ccc(-c3ccc(I)cc3)cc2)c(Nc2cc(CN3CCCC3)c(O)c(CN3CCCC3)c2)c(=O)c1=O,5,56.87821194,-0.27344,-0.04163,-7.440685216,-1.132810582,6.871578768 01634362_DHBD, O=c1c(Nc2ccc(-c3ccc(I)cc3)cc2)c1Nc1cc(F)c(F)c(F)c1F,4,59.44792048,-0.28265,0.00178,-7.69130221,0.048436292,12.56453926 01634405_DHBD, O=c1c(Nc2ccc(-c3ccc(I)cc3)cc2)c1Nc1ccccc1/N=C/c1ccc([N+](=O)[O-])cc1,4,53.71525598,-0.27412,-0.05927,-7.459188968,-1.612819678,4.558198833 01634407_DHBD, O=c1c(Nc2ccc(-c3ccc(I)cc3)cc2)c1Nc1ccccc1/N=C/c1ccccc1,4,56.21737582,-0.26922,-0.01305,-7.325853108,-0.35510877,10.61967392 01634447_DHBD, O=c1c(Nc2ccc(-c3cn(Cc4ccccn4)nn3)cc2)c(NC(CO)CO)c(=O)c1=O,5,26.77042299,-0.28389,-0.0347,-7.725044346,-0.94423558,7.7804066 01634591_DHBD, O=c1c(Nc2ccc(-c3cn(Cc4ccccn4)nn3)cc2)c(Nc2ccc(Cl)c(C(F)(F)F)c2)c1=O,2,20.86840836,-0.28187,-0.01369,-7.670077318,-0.372524066,10.53574177 01635051_DHBD, O=c1c(Nc2ccc(/N=N/c3ccccc3)cc2)c(Nc2ccc3cc4ccccc4cc3c2)c(=O)c1=O,5,59.95403392,-0.2699,-0.05243,-7.34435686,-1.426693702,5.455223706 01635105_DHBD, O=c1c(Nc2ccc(/N=N/c3ccccc3)cc2)c(Nc2ccccc2Nc2cccc3cccnc23)c(=O)c1=O,5,44.17881307,-0.26692,-0.03995,-7.263266888,-1.08709543,7.091900667 01635269_DHBD, O=c1c(Nc2ccc(/N=N/c3ccccc3)cc2)c1Nc1cccc2cccnc12,4,67.50709397,-0.26785,-0.03354,-7.28857349,-0.912670356,7.932533625 01635279_DHBD, O=c1c(Nc2ccc(/N=N/c3ccccc3)cc2)c1Nc1ccccc1B(F)F,4,0.03524053,-0.27613,-0.01779,-7.513883882,-0.484090806,9.998051425 01635435_DHBD, O=c1c(Nc2ccc(Br)c(C(F)(F)F)c2)c(Nc2cc([N+](=O)[O-])ccc2Cl)c(=O)c1=O,5,75.36658629,-0.31237,-0.0576,-8.500025018,-1.56737664,4.777209292 01636209_DHBD, O=c1c(Nc2ccc(Br)cn2)c(N[C@H]2c3ccccc3C[C@H]2O)c(=O)c1=O,5,47.28976769,-0.2904,-0.03974,-7.90219056,-1.081381036,7.119440904 01636281_DHBD, O=c1c(Nc2ccc(Br)cn2)c(Nc2ccc([N+](=O)[O-])cn2)c1=O,2,0.067463812,-0.30559,-0.04815,-8.315531726,-1.31022891,6.016519971 01636850_DHBD, O=c1c(Nc2ccc(C(F)(F)F)cc2)c1Nc1cc(Cl)cc(Cl)c1Cl,4,21.29251555,-0.294,0.00793,-8.0001516,0.215786402,13.37107478 01637121_DHBD, O=c1c(Nc2ccc(CCO)cc2)c(Nc2cccc(/N=N/c3cccc([N+](=O)[O-])c3)c2)c(=O)c1=O,5,72.23449999,-0.2882,-0.05058,-7.84232548,-1.376352612,5.697840082 01637219_DHBD, O=c1c(Nc2ccc(CCO)cc2)c(Nc2nonc2-c2ccc(Cl)cc2)c(=O)c1=O,5,68.20170398,-0.30304,-0.05126,-8.246142656,-1.394856364,5.608662171 01637303_DHBD, O=c1c(Nc2ccc(CCO)cc2)c1Nc1ccc(Cl)c([N+](=O)[O-])c1,4,0.327643607,-0.28181,-0.02788,-7.668444634,-0.758653832,8.674808593 01637365_DHBD, O=c1c(Nc2ccc(CCO)cc2)c1Nc1nnc(-c2ccccc2F)s1,4,0.532103804,-0.28268,-0.00395,-7.692118552,-0.10748503,11.81308421 01637682_DHBD, O=c1c(Nc2ccc(Cl)c(C(F)(F)F)c2)c1Nc1cc(Cl)c(F)c(Cl)c1F,4,47.47874868,-0.29533,-0.00318,-8.036342762,-0.086532252,11.91406508 01637704_DHBD, O=c1c(Nc2ccc(Cl)c(C(F)(F)F)c2)c1Nc1ccc2ccccc2c1-c1c(P(c2ccccc2)c2ccccc2)ccc2ccccc12,4,42.10892315,-0.26937,0.00023,-7.329934818,0.006258622,12.36126607 01638318_DHBD, O=c1c(Nc2ccc(Cl)cc2)c(Nc2ccc(Oc3ccc(C(F)(F)F)cc3Cl)cc2F)c1=O,2,34.36741479,-0.2862,-0.00338,-7.78790268,-0.091974532,11.88783628 01638469_DHBD, O=c1c(Nc2ccc(Cl)cc2)c1N[C@@H]1c2ccccc2C[C@@H]1O,4,13.79452924,-0.27336,0.03664,-7.438508304,0.997025696,17.13621865 01638627_DHBD, O=c1c(Nc2ccc(Cl)cn2)c(NS(=O)(=O)c2ccc(Cl)cc2)c1=O,2,53.11188766,-0.31474,-0.01874,-8.564516036,-0.509941636,9.873464637 01639093_DHBD, O=c1c(Nc2ccc(F)c(Cl)c2)c(Nc2cc[nH]n2)c(=O)c1=O,5,59.95897726,-0.28956,-0.04175,-7.879332984,-1.13607595,6.85584149 01639229_DHBD, O=c1c(Nc2ccc(F)c(Cl)c2)c1NC(CO)CO,4,15.25948724,-0.27763,0.03099,-7.554700982,0.843281286,16.39525512 01639341_DHBD, O=c1c(Nc2ccc(F)c(Cl)c2)c1Nc1nc2c(Cl)cccc2s1,4,37.50275057,-0.28675,0.00539,-7.80286895,0.146669446,13.03796905 01639680_DHBD, O=c1c(Nc2ccc(F)cc2)c(Nc2cc(-c3ccccn3)[nH]n2)c(=O)c1=O,5,54.34719997,-0.28145,-0.03867,-7.65864853,-1.052264838,7.259764971 01639705_DHBD, O=c1c(Nc2ccc(F)cc2)c(Nc2cc(F)cc(F)c2Cl)c1=O,2,55.7457335,-0.29475,-0.00783,-8.02056015,-0.213065262,11.30424554 01640034_DHBD, O=c1c(Nc2ccc(I)cc2)c(NC(CO)CO)c(=O)c1=O,5,54.84605297,-0.29314,-0.05,-7.976749796,-1.36057,5.773903595 01640445_DHBD, O=c1c(Nc2ccc(I)cc2)c1Nc1ccccc1Nc1cccc2cccnc12,4,44.03585183,-0.26653,-0.00583,-7.252654442,-0.158642462,11.56653351 01640559_DHBD, O=c1c(Nc2ccc(N3CCOCC3)c(F)c2)c(Nc2c(Cl)c(Cl)cc(Cl)c2Cl)c1=O,2,53.16026893,-0.27613,-0.01017,-7.513883882,-0.276739938,10.99736861 01640654_DHBD, O=c1c(Nc2ccc(N3CCOCC3)c(F)c2)c(Nc2cccc3cccnc23)c1=O,2,8.08490203,-0.25815,-0.01799,-7.02462291,-0.489533086,9.971822627 01640934_DHBD, O=c1c(Nc2ccc(N3CCOCC3)cc2)c(N[C@H](C[C@@](O)(C[C@@H](O)c2ccccc2)c2ccccc2)c2ccccc2)c1=O,2,23.94655551,-0.26296,0.03044,-7.155509744,0.828315016,16.32312593 01641453_DHBD, O=c1c(Nc2ccc(O)cc2)c(Nc2ccc(Br)cc2)c1=O,2,22.69040893,-0.27546,-0.00101,-7.495652244,-0.027483514,12.19864753 01641508_DHBD, O=c1c(Nc2ccc(O)cc2)c(Nc2cccc(B(O)O)c2)c(=O)c1=O,5,57.17773873,-0.27648,-0.03769,-7.523407872,-1.025597666,7.388286078 01641526_DHBD, O=c1c(Nc2ccc(O)cc2)c(Nc2ccccc2-c2ccccc2)c(=O)c1=O,5,56.00161316,-0.27348,-0.03754,-7.441773672,-1.021515956,7.407957676 01641743_DHBD, O=c1c(Nc2ccc(O)cc2)c1Nc1nc(O)cc(-c2ccccc2)n1,4,0.11009779,-0.26905,-0.00149,-7.32122717,-0.040544986,12.13569842 01641782_DHBD, O=c1c(Nc2ccc(OC(F)(F)F)cc2)c(NC2([C@H]3CCCS3(=O)=O)CCCCC2)c1=O,2,23.84351985,-0.28637,0.00281,-7.792528618,0.076464034,12.69961756 01641869_DHBD, O=c1c(Nc2ccc(OC(F)(F)F)cc2)c(Nc2cc(-c3ccccn3)[nH]n2)c1=O,2,39.09369434,-0.27984,-0.00706,-7.614838176,-0.192112484,11.40522641 01642090_DHBD, O=c1c(Nc2ccc(OC(F)(F)F)cc2)c1N[N+](=O)[O-],4,0.234915028,-0.30878,-0.02015,-8.402336092,-0.54830971,9.688551615 01642325_DHBD, O=c1c(Nc2ccc(Oc3ccc(C(F)(F)F)cc3Cl)cc2F)c(Nc2ccc([N+](=O)[O-])c[n+]2[O-])c(=O)c1=O,5,44.92658667,-0.30798,-0.07204,-8.380566972,-1.960309256,2.883490116 01642600_DHBD, O=c1c(Nc2ccc([N+](=O)[O-])cc2)c(NC(CO)(CO)CO)c(=O)c1=O,5,70.61021068,-0.31261,-0.05891,-8.506555754,-1.603023574,4.605410668 01642703_DHBD, O=c1c(Nc2ccc([N+](=O)[O-])cc2)c(Nc2cc(-c3ccccn3)[nH]n2)c(=O)c1=O,5,58.70260776,-0.29381,-0.05327,-7.994981434,-1.449551278,5.345062757 01642725_DHBD, O=c1c(Nc2ccc([N+](=O)[O-])cc2)c(Nc2cc(F)c(F)c(F)c2F)c(=O)c1=O,5,59.95425445,-0.31228,-0.0699,-8.497575992,-1.90207686,3.164138249 01642839_DHBD, O=c1c(Nc2ccc([N+](=O)[O-])cc2)c(Nc2nc(=O)n(Cc3ccccc3)c(=O)[nH]2)c(=O)c1=O,5,50.07097337,-0.33092,-0.08711,-9.004796488,-2.370385054,0.907150228 01642955_DHBD, O=c1c(Nc2ccc([N+](=O)[O-])cc2)c1Nc1ccc(Cl)c([N+](=O)[O-])c1,4,0.240214103,-0.30327,-0.03683,-8.252401278,-1.002195862,7.501069907 01643107_DHBD, O=c1c(Nc2ccc([N+](=O)[O-])cc2Cl)c(Nc2c(Cl)cc(Cl)cc2Cl)c(=O)c1=O,5,67.04709708,-0.30888,-0.05785,-8.405057232,-1.57417949,4.744423295 01643158_DHBD, O=c1c(Nc2ccc([N+](=O)[O-])cc2Cl)c(Nc2cccc(F)c2F)c(=O)c1=O,5,62.63397773,-0.30379,-0.06165,-8.266551206,-1.67758281,4.246076143 01643379_DHBD, O=c1c(Nc2ccc([N+](=O)[O-])cn2)c(Nc2c(-c3ccccc3)nc(-c3ccccc3)nc2-c2ccccc2)c1=O,2,33.40467214,-0.29421,-0.0431,-8.005865994,-1.17281134,6.678797107 01643413_DHBD, O=c1c(Nc2ccc([N+](=O)[O-])cn2)c(Nc2cc(Cl)ccc2O)c(=O)c1=O,5,55.52046812,-0.31174,-0.05468,-8.482881836,-1.487919352,5.160149735 01643420_DHBD, O=c1c(Nc2ccc([N+](=O)[O-])cn2)c(Nc2cc([N+](=O)[O-])ccc2Cl)c1=O,2,30.91165109,-0.31481,-0.05259,-8.566420834,-1.431047526,5.434240668 01644042_DHBD, O=c1c(Nc2ccc3ccc4cccc5ccc2c3c45)c(NC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)c(=O)c1=O,5,48.75820643,-0.26826,-0.04015,-7.299730164,-1.09253771,7.065671869 01644229_DHBD, O=c1c(Nc2ccc3ccccc3c2)c(N[C@H]2c3ccccc3C[C@H]2O)c(=O)c1=O,5,51.17632589,-0.27302,-0.03524,-7.429256428,-0.958929736,7.709588847 01644453_DHBD, O=c1c(Nc2ccc3ccccc3c2)c1Nc1c(-c2ccccc2)cccc1-c1ccccc1,4,64.54064662,-0.26696,0.00439,-7.264355344,0.119458046,12.90682506 01644523_DHBD, O=c1c(Nc2ccc3ccccc3c2)c1Nc1nc2ccccc2s1,4,55.03860148,-0.27472,0.00674,-7.475515808,0.183404836,13.21501343 01645040_DHBD, O=c1c(Nc2ccc3cccnc3n2)c(Nc2cc(Cl)cc(Cl)c2Cl)c(=O)c1=O,5,78.85347682,-0.29627,-0.04889,-8.061921478,-1.330365346,5.919473421 01645162_DHBD, O=c1c(Nc2ccc3cccnc3n2)c(Nc2nonc2CO)c(=O)c1=O,5,54.63026455,-0.304,-0.05268,-8.2722656,-1.433496552,5.422437709 01645211_DHBD, O=c1c(Nc2ccc3cccnc3n2)c1Nc1c(F)cc(F)cc1Br,4,16.04537297,-0.28784,-0.01139,-7.832529376,-0.309937846,10.83737294 01645259_DHBD, O=c1c(Nc2ccc3cccnc3n2)c1Nc1nc(-c2ccccc2)nc2ccccc12,4,64.59871396,-0.28327,-0.01784,-7.708173278,-0.485451376,9.991494225 01645337_DHBD, O=c1c(Nc2cccc(/N=N/c3cccc([N+](=O)[O-])c3)c2)c(N[C@H](C[C@@](O)(C[C@@H](O)c2ccccc2)c2ccccc2)c2ccccc2)c(=O)c1=O,5,46.96043388,-0.2951,-0.04929,-8.03008414,-1.341249906,5.867015826 01645504_DHBD, O=c1c(Nc2cccc(/N=N/c3cccc([N+](=O)[O-])c3)c2)c(Nc2nc(-c3ccc(Br)cc3)cs2)c(=O)c1=O,5,57.55441921,-0.2961,-0.05593,-8.05729554,-1.521933602,4.996219751 01645844_DHBD, O=c1c(Nc2cccc(B(O)O)c2)c(Nc2ccc(F)c(F)c2F)c1=O,2,42.2051415,-0.28667,0.00405,-7.800692038,0.11020617,12.86223611 01645860_DHBD, O=c1c(Nc2cccc(B(O)O)c2)c(Nc2ccc3ccccc3c2)c1=O,2,24.68760823,-0.27954,-0.00749,-7.606674756,-0.203813386,11.34883449 01645947_DHBD, O=c1c(Nc2cccc(B(O)O)c2)c(Nc2nnc(-c3ccc(C(F)(F)F)cc3)s2)c(=O)c1=O,5,50.93206187,-0.29963,-0.06252,-8.153351782,-1.701256728,4.131980874 01646108_DHBD, O=c1c(Nc2cccc(C#Cc3ccccc3)n2)c(NC(CO)CO)c(=O)c1=O,5,46.89441641,-0.28702,-0.04486,-7.810216028,-1.220703404,6.447983689 01646399_DHBD, O=c1c(Nc2cccc(C#Cc3ccccc3)n2)c1Nc1cc([N+](=O)[O-])ccc1Cl,4,71.93394094,-0.29066,-0.0503,-7.909265524,-1.36873342,5.734560399 01646661_DHBD, O=c1c(Nc2cccc(CO)c2)c(Nc2ccccc2/N=C/c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1=O,2,3.546423381,-0.28933,-0.07141,-7.873074362,-1.943166074,2.966110828 01647027_DHBD, O=c1c(Nc2cccc(Cl)c2Cl)c1N[C@@H](CCc1ccccc1)P(=O)(Oc1ccccc1)Oc1ccccc1,4,14.53757721,-0.28782,0.02724,-7.831985148,0.741238536,15.90346517 01647171_DHBD, O=c1c(Nc2cccc(F)c2F)c(Nc2c(F)cc(F)cc2Br)c1=O,2,47.04024194,-0.29401,0.00325,-8.000423714,0.08843705,12.75732092 01647594_DHBD, O=c1c(Nc2cccc3cnccc23)c(N[C@@H]2CCc3ccccc32)c1=O,2,23.74583851,-0.27974,-0.0044,-7.612117036,-0.11973016,11.75406941 01648126_DHBD, O=c1c(Nc2ccccc2)c1Nc1nc2c(Cl)cccc2s1,4,67.46301729,-0.28771,0.0083,-7.828991894,0.22585462,13.41959805 01648299_DHBD, O=c1c(Nc2ccccc2-c2ccc3ccccc3n2)c1NC(c1cc2ccccc2c2ccccc12)c1cc2ccccc2c2ccccc12,4,42.24923954,-0.26428,-0.01541,-7.191428792,-0.419327674,10.31017411 01648583_DHBD, O=c1c(Nc2ccccc2-c2ccccc2)c1Nc1ccc(F)c(F)c1F,4,70.0125938,-0.2777,0.01993,-7.55660578,0.542323202,14.94480262 01649565_DHBD, O=c1c(Nc2ccccc2/N=C/c2ccc([N+](=O)[O-])cc2)c1Nc1ccccc1/N=C/c1ccc([N+](=O)[O-])cc1[N+](=O)[O-],4,56.344375,-0.27773,-0.07394,-7.557422122,-2.012010916,2.63431654 01649618_DHBD, O=c1c(Nc2ccccc2/N=C/c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(N[C@@H](Cc2ccccc2)c2ccccc2)c(=O)c1=O,5,41.22317895,-0.28869,-0.0704,-7.855659066,-1.91568256,3.098566255 01649758_DHBD, O=c1c(Nc2ccccc2/N=C/c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1NS(=O)(=O)c1ccccc1Cl,4,3.804118077,-0.29598,-0.07281,-8.054030172,-1.981262034,2.782509246 01650621_DHBD, O=c1c(Nc2ccccc2C#Cc2ccccc2B(O)O)c(N[C@@H](c2ccccc2)P(=O)(Oc2ccccc2)Oc2ccccc2)c(=O)c1=O,5,27.88487778,-0.28449,-0.03992,-7.741371186,-1.086279088,7.095834987 01651596_DHBD, O=c1c(Nc2ccccn2)c(N[C@@H](Cc2ccccc2)c2ccccc2)c(=O)c1=O,5,50.16981984,-0.28598,-0.03686,-7.781916172,-1.003012204,7.497135588 01651998_DHBD, O=c1c(Nc2cccnc2Cl)c(N[N+](=O)[O-])c1=O,2,50.96793272,-0.32595,-0.02949,-8.86955583,-0.802464186,8.463666774 01652345_DHBD, O=c1c(Nc2cccs2)c(Nc2nnc(-c3ccc(Cl)cc3Cl)s2)c(=O)c1=O,5,62.34879052,-0.29428,-0.05286,-8.007770792,-1.438394604,5.398831791 01652449_DHBD, O=c1c(Nc2cccs2)c1Nc1ccccc1Nc1cccc2cccnc12,4,9.425309701,-0.25912,-0.00699,-7.051017968,-0.190207686,11.41440649 01652914_DHBD, O=c1c(Nc2nc(-c3ccc(Cl)c(Cl)c3Cl)c(-n3cncn3)s2)c(Nc2ccc([N+](=O)[O-])c[n+]2[O-])c1=O,2,54.45804343,-0.30829,-0.0575,-8.389002506,-1.5646555,4.790323691 01652949_DHBD, O=c1c(Nc2nc(-c3ccc(Cl)c(Cl)c3Cl)c(-n3cncn3)s2)c(Nc2ccccc2B(F)F)c(=O)c1=O,5,40.00476309,-0.30601,-0.09211,-8.326960514,-2.506442054,0.251430291 01652987_DHBD, O=c1c(Nc2nc(-c3ccc(Cl)c(Cl)c3Cl)c(-n3cncn3)s2)c1NC1(C2CC2)CC1,4,15.39028945,-0.28673,0.00081,-7.802324722,0.022041234,12.43732959 01652988_DHBD, O=c1c(Nc2nc(-c3ccc(Cl)c(Cl)c3Cl)c(-n3cncn3)s2)c1NC1([C@H]2CCCS2(=O)=O)CCCCC1,4,2.932936128,-0.28156,0.00347,-7.661641784,0.094423558,12.78617259 01653131_DHBD, O=c1c(Nc2nc(-c3ccccc3)cs2)c(N[C@H](CO)c2ccccc2)c1=O,2,49.1890327,-0.28914,0.00169,-7.867904196,0.045987266,12.5527363 01653163_DHBD, O=c1c(Nc2nc(-c3ccccc3)cs2)c(Nc2c(Cl)cccc2Cl)c1=O,2,36.74591046,-0.2827,-0.00456,-7.69266278,-0.124083984,11.73308638 01653443_DHBD, O=c1c(Nc2nc(-c3ccccc3)n[nH]2)c(N[C@@H]2CCc3ccccc32)c(=O)c1=O,5,39.45365515,-0.29258,-0.05415,-7.961511412,-1.47349731,5.229656048 01653578_DHBD, O=c1c(Nc2nc(-c3ccccc3)n[nH]2)c(Nc2nc(-c3ccccc3)n[nH]2)c(=O)c1=O,5,44.99565693,-0.30033,-0.05241,-8.172399762,-1.426149474,5.457846586 01653659_DHBD, O=c1c(Nc2nc(-c3ccccc3)n[nH]2)c1Nc1c(Cl)cccc1Cl,4,62.31664416,-0.29379,0.00733,-7.994437206,0.199459562,13.29238838 01653768_DHBD, O=c1c(Nc2nc(-c3ccccc3)nc3ccccc23)c(N[C@@H](CO)Cc2ccccc2)c(=O)c1=O,5,43.55780249,-0.29256,-0.04873,-7.960967184,-1.326011522,5.940456459 01653932_DHBD, O=c1c(Nc2nc(=O)n(Cc3ccccc3)c(=O)[nH]2)c(N[C@H]2c3ccccc3C[C@H]2O)c(=O)c1=O,5,28.05048844,-0.32052,-0.06601,-8.721797928,-1.796224514,3.674288359 01653994_DHBD, O=c1c(Nc2nc(=O)n(Cc3ccccc3)c(=O)[nH]2)c(Nc2ccc([N+](=O)[O-])c[n+]2[O-])c1=O,2,0.162886155,-0.32894,-0.07089,-8.950917916,-1.929016146,3.034305701 01654242_DHBD, O=c1c(Nc2nc(O)cc(-c3ccccc3)n2)c(N[C@@H](c2ccccc2)P(=O)(Oc2ccccc2)Oc2ccccc2)c(=O)c1=O,5,63.32999334,-0.29843,-0.04523,-8.120698102,-1.230771622,6.399460414 01654333_DHBD, O=c1c(Nc2nc(O)cc(-c3ccccc3)n2)c(Nc2ccc3cccnc3c2O)c(=O)c1=O,5,62.40773821,-0.28154,-0.03175,-7.661097556,-0.86396195,8.167281362 01654399_DHBD, O=c1c(Nc2nc(O)cc(-c3ccccc3)n2)c(Nc2ncc[nH]2)c(=O)c1=O,5,51.27558432,-0.28402,-0.05598,-7.728581828,-1.523294172,4.989662551 01654529_DHBD, O=c1c(Nc2nc(O)cc(-c3ccccc3)n2)c1Nc1nnc(-c2ccc(C(F)(F)F)cc2)s1,4,0.029656954,-0.29583,-0.02136,-8.049948462,-0.581235504,9.52986739 01654611_DHBD, O=c1c(Nc2nc3c(Cl)cccc3s2)c(N[N+](=O)[O-])c(=O)c1=O,5,174.0713153,-0.31064,-0.08019,-8.452949296,-2.182082166,1.81466662 01654960_DHBD, O=c1c(Nc2nc3ccccc3[nH]2)c(Nc2cccc(Cl)c2Cl)c(=O)c1=O,5,48.86049983,-0.28824,-0.06668,-7.843413936,-1.814456152,3.586421887 01655062_DHBD, O=c1c(Nc2nc3ccccc3[nH]2)c1N[C@@H](CO)Cc1ccccc1,4,43.7325555,-0.29103,0.02437,-7.919333742,0.663141818,15.52708193 01655143_DHBD, O=c1c(Nc2nc3ccccc3[nH]2)c1Nc1nnc(-c2ccc(Cl)cc2Cl)s1,4,2.671281283,-0.28536,-0.00976,-7.765045104,-0.265583264,11.05113764 01655360_DHBD, O=c1c(Nc2nc3ccccc3s2)c1NS(=O)(=O)c1ccccc1Cl,4,30.18104996,-0.30083,-0.00154,-8.186005462,-0.041905556,12.12914122 01655872_DHBD, O=c1c(Nc2ncc([N+](=O)[O-])s2)c(Nc2c(F)c(F)c(F)c(F)c2F)c1=O,2,30.11208379,-0.31737,-0.05372,-8.636082018,-1.461796408,5.286047962 01655875_DHBD, O=c1c(Nc2ncc([N+](=O)[O-])s2)c(Nc2c(F)c(F)nc(F)c2F)c(=O)c1=O,5,33.57258337,-0.33687,-0.07552,-9.166704318,-2.055004928,2.42710904 01656535_DHBD, O=c1c(Nc2ncccc2-c2ccccc2)c(Nc2c3ccccc3nc3ccccc23)c(=O)c1=O,5,64.24663553,-0.28357,-0.04729,-7.716336698,-1.286827106,6.1293038 01656566_DHBD, O=c1c(Nc2ncccc2-c2ccccc2)c1NC(c1ccccc1)(c1ccccc1)c1ccccc1,4,179.1633825,-0.26488,0.0173,-7.207755632,0.47075722,14.59989394 01656935_DHBD, O=c1c(Nc2ncccn2)c1Nc1ccccc1/N=C/c1ccccc1,4,68.06165656,-0.27882,-0.00974,-7.587082548,-0.265039036,11.05376052 01657352_DHBD, O=c1c(Nc2nnc(-c3ccc(C(F)(F)F)cc3)s2)c(N[C@H]2CCCc3ccccc32)c1=O,2,36.68709888,-0.30505,-0.03386,-8.30083757,-0.921378004,7.890567549 01657423_DHBD, O=c1c(Nc2nnc(-c3ccc(C(F)(F)F)cc3)s2)c(Nc2ccc([N+](=O)[O-])cc2Cl)c1=O,2,57.24768329,-0.30711,-0.05264,-8.356893054,-1.432408096,5.427683469 01657632_DHBD, O=c1c(Nc2nnc(-c3ccc(Cl)cc3Cl)s2)c(NS(=O)(=O)c2ncccc2OCC(F)(F)F)c1=O,2,60.23702696,-0.3134,-0.03206,-8.52805276,-0.872397484,8.126626726 01657655_DHBD, O=c1c(Nc2nnc(-c3ccc(Cl)cc3Cl)s2)c(N[C@H]2CN(Cc3ccccc3)C[C@@H]2c2ccccc2)c(=O)c1=O,5,47.77362541,-0.29574,-0.04384,-8.047499436,-1.192947776,6.581750556 01657797_DHBD, O=c1c(Nc2nnc(-c3ccc(Cl)cc3Cl)s2)c1NC(c1ccc2ccccc2c1)c1ccc2ccccc2c1,4,49.04407396,-0.2949,-0.01726,-8.02464186,-0.469668764,10.06755774 01658209_DHBD, O=c1c(Nc2nnc(-c3ccncc3)s2)c(NC2([C@H]3CCCS3(=O)=O)CCCCC2)c1=O,2,7.488489107,-0.29204,-0.02348,-7.946817256,-0.638923672,9.251842137 01658616_DHBD, O=c1c(Nc2nnc(/C=C/c3ccccc3)s2)c(Nc2cc3cccnc3c3ncccc23)c(=O)c1=O,5,54.8210022,-0.28663,-0.0501,-7.799603582,-1.36329114,5.760789196 01658650_DHBD, O=c1c(Nc2nnc(/C=C/c3ccccc3)s2)c(Nc2ccccc2/N=C/c2ccc(Cl)cc2)c(=O)c1=O,5,49.98778741,-0.28139,-0.05516,-7.657015846,-1.500980824,5.097200621 01658816_DHBD, O=c1c(Nc2nnc(C(F)(F)F)s2)c(NC(c2ccccc2)(c2ccccc2)[C@@H]2CCCN2Cc2ccccc2)c1=O,2,21.2185462,-0.29507,-0.01265,-8.029267798,-0.34422421,10.67213152 01658825_DHBD, O=c1c(Nc2nnc(C(F)(F)F)s2)c(NC2CCN(Cc3ccccc3)CC2)c(=O)c1=O,5,47.21539679,-0.3109,-0.06192,-8.46002426,-1.684929888,4.210667267 01658964_DHBD, O=c1c(Nc2nnc(C(F)(F)F)s2)c(Nc2ccccc2/N=C/c2ccccc2)c(=O)c1=O,5,50.75625181,-0.29751,-0.0544,-8.095663614,-1.48030016,5.196870051 01659362_DHBD, O=c1c(Nc2nncs2)c1Nc1cc(Cl)c(F)c(Cl)c1F,4,34.10857887,-0.29694,0.00649,-8.080153116,0.176601986,13.18222744 01659409_DHBD, O=c1c(Nc2nncs2)c1Nc1nnc(-c2ccncc2)s1,4,44.70894442,-0.29881,-0.02477,-8.131038434,-0.674026378,9.082666394 01659678_DHBD, O=c1c(Nc2nonc2/C=C/c2ccccc2)c(Nc2c(-c3ccccc3)nc(-c3ccccc3)nc2-c2ccccc2)c(=O)c1=O,5,61.58609692,-0.29465,-0.05055,-8.01783901,-1.37553627,5.701774402 01659690_DHBD, O=c1c(Nc2nonc2/C=C/c2ccccc2)c(Nc2c(F)c(F)nc(F)c2F)c(=O)c1=O,5,64.49057744,-0.31518,-0.06789,-8.576489052,-1.847381946,3.427737663 01660255_DHBD, O=c1ccc2cc(CNS(=O)(=O)NS(=O)(=O)c3ccc(Cl)cc3)ccc2o1,6,20.55286397,-0.32179,-0.02033,-8.756356406,-0.553207762,9.664945697 01660478_DHBD, O=c1ccc2cc(CNc3c(NCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c3=O)ccc2o1,4,4.170332746,-0.29505,-0.02755,-8.02872357,-0.74967407,8.718086109 01660493_DHBD, O=c1ccc2cc(CNc3c(NCCCCCc4cnc[nH]4)c(=S)c3=S)ccc2o1,3,1.250435087,-0.27722,-0.02587,-7.543544308,-0.703958918,8.938408008 01660588_DHBD, O=c1ccc2cc(CNc3c(NCN4CCCCC4)c(=O)c3=O)ccc2o1,2,1.304824283,-0.29288,-0.02636,-7.969674832,-0.717292504,8.874147454 01660593_DHBD, O=c1ccc2cc(CNc3c(NCN4CCOCC4)c(=S)c3=S)ccc2o1,3,7.912060073,-0.28445,-0.02859,-7.74028273,-0.777973926,8.581696362 01661262_DHBD, O=c1ccc2cc(NC(=S)NC=Cc3ccccc3)ccc2o1,1,33.52004321,-0.28989,-0.02613,-7.888312746,-0.711033882,8.904310571 01662383_DHBD, O=c1ccc2cc(Nc3c(Nc4ccccc4NS(=O)(=O)c4ccccc4)c(=S)c3=S)ccc2o1,3,40.18622919,-0.27942,-0.03462,-7.603409388,-0.942058668,7.790898119 01662490_DHBD, O=c1ccc2cc(Nc3c(Nc4nnc(C(F)(F)F)s4)c(=O)c3=O)ccc2o1,2,58.76522511,-0.30898,-0.03785,-8.407778372,-1.02995149,7.36730304 01663559_DHBD, O=c1oc2cc(O)ccc2cc1Nc1c(NC(=Nc2cc([N+](=O)[O-])ccc2Cl)c2ccccc2)c(=S)c1=S,3,31.55344465,-0.28,-0.04369,-7.619192,-1.188866066,6.601422155 01663637_DHBD, O=c1oc2cc(O)ccc2cc1Nc1c(NCC(F)(F)F)c(=O)c(=O)c1=O,5,45.44035125,-0.2902,-0.04492,-7.89674828,-1.222336088,6.44011505 01663852_DHBD, O=c1oc2cc(O)ccc2cc1Nc1c(N[C@@H](CCc2ccccc2)P(=O)(Oc2ccccc2)Oc2ccccc2)c1=O,4,2.408156629,-0.27209,-0.00971,-7.403949826,-0.264222694,11.05769484 01664068_DHBD, O=c1oc2cc(O)ccc2cc1Nc1c(Nc2ccc(/N=N/c3ccccc3)cc2)c1=O,4,62.4125936,-0.27252,-0.02398,-7.415650728,-0.652529372,9.186270143 01664169_DHBD, O=c1oc2cc(O)ccc2cc1Nc1c(Nc2ccc3ccccc3c2-c2c(P(c3ccccc3)c3ccccc3)ccc3ccccc23)c(=O)c(=O)c1=O,5,52.58476703,-0.27038,-0.03257,-7.357418332,-0.886275298,8.059743293 01664181_DHBD, O=c1oc2cc(O)ccc2cc1Nc1c(Nc2cccc(/N=N/c3cccc([N+](=O)[O-])c3)c2)c(=O)c(=O)c1=O,5,57.28551247,-0.28199,-0.05567,-7.673342686,-1.514858638,5.030317187 01664669_DHBD, OB(O)c1cccc(Nc2c(Nc3cc[nH]n3)c(=S)c2=S)c1,3,30.88031548,-0.26575,-0.01029,-7.23142955,-0.280005306,10.98163133 01664726_DHBD, OB(O)c1cccc(Nc2c(Nc3ncc[nH]3)c(=S)c2=S)c1,3,24.48425408,-0.27379,-0.0179,-7.450209206,-0.48708406,9.983625586 01664902_DHBD, OB(O)c1ccccc1C#Cc1ccccc1NC(=S)Nc1nnc(-c2ccc(C(F)(F)F)cc2)s1,1,24.62028654,-0.29686,-0.02762,-8.077976204,-0.751578868,8.70890603 01664968_DHBD, OB(O)c1ccccc1C#Cc1ccccc1Nc1c(NCc2ccc3ccc4cccc5ccc2c3c45)c(=S)c1=S,3,21.09839855,-0.27233,-0.02468,-7.410480562,-0.671577352,9.094469352 01665349_DHBD, OCC(CO)(CO)Nc1c(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(=S)c1=S,3,50.25068941,-0.29818,-0.03741,-8.113895252,-1.017978474,7.425006395 01665464_DHBD, OCC(CO)NC(=S)NCCSCc1c[nH]cn1,1,10.67547645,-0.30201,0.05055,-8.218114914,1.37553627,18.96043151 01665487_DHBD, OCC(CO)NC(=S)NCc1ccc(Cl)cc1,1,4.830274769,-0.28978,0.02835,-7.885319492,0.77144319,16.049035 01665547_DHBD, OCC(CO)NC(=S)Nc1ccc(Cl)cc1,1,30.62502142,-0.29411,0.02457,-8.003144854,0.668584098,15.55331072 01665802_DHBD, OCCNC(=S)NCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,1,11.93751874,-0.30729,0.04424,-8.361791106,1.203832336,18.13291295 01666108_DHBD, OCCNc1c(Nc2cccc3cnccc23)c(=S)c1=S,3,17.76349483,-0.27354,-0.02659,-7.443406356,-0.723551126,8.843984337 01666145_DHBD, OCCNc1c(Nc2nonc2/C=C/c2ccccc2)c(=S)c1=S,3,11.25037488,-0.28735,-0.0361,-7.81919579,-0.98233154,7.596805018 01666344_DHBD, OCCc1ccc(Nc2c(NCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(=S)c2=S)cc1,3,8.606551426,-0.27883,-0.01709,-7.587354662,-0.465042826,10.08985222 01666463_DHBD, OCCc1ccc(Nc2c(Nc3cccc(CO)c3)c(=S)c2=S)cc1,3,1.445201637,-0.26223,-0.01432,-7.135645422,-0.389667248,10.45312106 01666465_DHBD, OCCc1ccc(Nc2c(Nc3cccc(F)c3F)c(=S)c2=S)cc1,3,41.45655182,-0.26922,-0.01582,-7.325853108,-0.430484348,10.25640508 01666718_DHBD, OC[C@@H](Cc1ccccc1)Nc1c(NCCc2ccc(Br)s2)c(=S)c1=S,3,1.998217432,-0.27314,-0.00815,-7.432521796,-0.22177291,11.26227946 01666785_DHBD, OC[C@@H](Cc1ccccc1)Nc1c(Nc2cc(F)cc(F)c2Cl)c(=S)c1=S,3,35.52675199,-0.28152,-0.02358,-7.660553328,-0.641644812,9.238727738 01667090_DHBD, OC[C@@H](Nc1c(NCc2ccc3c(c2)OCO3)c(=S)c1=S)c1ccccc1,3,13.49030503,-0.27234,-0.01114,-7.410752676,-0.303134996,10.87015894 01667374_DHBD, OCc1cccc(NC(=S)Nc2ncc[nH]2)c1,1,29.14505061,-0.28732,0.01072,-7.818379448,0.291706208,13.7369665 01667602_DHBD, OCc1nonc1NC(=S)NCCc1c[nH]c2ccccc12,1,33.3529744,-0.27965,0.0115,-7.60966801,0.3129311,13.83925881 01667722_DHBD, OCc1nonc1NC(=S)Nc1nc(-c2ccc(Cl)c(Cl)c2Cl)c(-n2cncn2)s1,1,56.18714759,-0.31107,-0.02838,-8.464650198,-0.772259532,8.609236599 01667794_DHBD, OCc1nonc1Nc1c(NC[C@@H]2CCCO2)c(=S)c1=S,3,35.86103353,-0.29124,-0.03194,-7.925048136,-0.869132116,8.142364005 01667998_DHBD, O[C@@H]1Cc2ccccc2[C@@H]1NC(=S)Nc1c(F)c(F)cc(F)c1F,1,46.61795534,-0.30458,0.01184,-8.288048212,0.322182976,13.88384777 01668187_DHBD, O[C@@H]1Cc2ccccc2[C@@H]1Nc1c(Nc2ccc(F)cc2)c(=S)c1=S,3,8.801837679,-0.26809,-0.01546,-7.295104226,-0.420688244,10.30361691 01668669_DHBD, O[C@H](C[C@](O)(C[C@@H](NC(=S)Nc1ccc(F)c(F)c1F)c1ccccc1)c1ccccc1)c1ccccc1,1,16.81491786,-0.30478,0.01804,-8.293490492,0.490893656,14.69694049 01668812_DHBD, O[C@H](C[C@](O)(C[C@@H](Nc1c(Nc2cc(Cl)ccc2Cl)c(=S)c1=S)c1ccccc1)c1ccccc1)c1ccccc1,3,26.24344384,-0.27777,-0.02313,-7.558510578,-0.629399682,9.297742533 01668916_DHBD, O[C@H]1Cc2ccccc2[C@H]1NC(=S)NCCc1ccc(Br)s1,1,31.64112948,-0.2878,0.03876,-7.83144092,1.054713864,17.4142439 01668938_DHBD, O[C@H]1Cc2ccccc2[C@H]1NC(=S)N[C@@H](Cc1ccccc1)c1ccccc1,1,6.821622279,-0.27644,0.04408,-7.522319416,1.199478512,18.11192992 01669043_DHBD, O[C@H]1Cc2ccccc2[C@H]1Nc1c(NC(=S)c2ccccc2)c(=S)c1=S,3,35.6354041,-0.27886,-0.04769,-7.588171004,-1.297711666,6.076846206 01669236_DHBD, O[C@H]1[C@H](O)CO[C@H](NC(=S)NCCc2c[nH]c3ccccc23)[C@@H]1O,1,5.936837171,-0.27366,0.04722,-7.446671724,1.284922308,18.52372204 01669360_DHBD, O[C@H]1[C@H](O)CO[C@H](NC(=S)Nc2nncs2)[C@@H]1O,1,35.64193556,-0.30049,-0.00033,-8.176753586,-0.008979762,12.28782544 01669466_DHBD, O[C@H]1[C@H](O)CO[C@H](Nc2c(Nc3ccc(Cl)c(C(F)(F)F)c3)c(=S)c2=S)[C@@H]1O,3,23.13914461,-0.28742,-0.02991,-7.821100588,-0.813892974,8.408586299 01669764_DHBD, Oc1c(CN2CCCC2)cc(Nc2c(Nc3c(Cl)cccc3Cl)c(=S)c2=S)cc1CN1CCCC1,3,18.10701637,-0.26118,-0.01492,-7.107073452,-0.405994088,10.37443467 01669814_DHBD, Oc1c(CN2CCCC2)cc(Nc2c(Nc3cccc4cccnc34)c(=S)c2=S)cc1CN1CCCC1,3,23.37925906,-0.25398,-0.02408,-6.911151372,-0.655250512,9.173155745 01669839_DHBD, Oc1c(CN2CCCC2)cc(Nc2c(Nc3ncccc3-c3ccccc3)c(=S)c2=S)cc1CN1CCCC1,3,22.84942674,-0.25556,-0.01119,-6.954145384,-0.304495566,10.86360174 01670163_DHBD, Oc1c(Nc2c(Nc3nc[nH]n3)c(=S)c2=S)ccc2cccnc12,3,42.41323328,-0.27703,-0.02184,-7.538374142,-0.594296976,9.466918276 01670634_DHBD, Oc1cc(F)c(NC(=S)Nc2ccc3cc4ccccc4cc3c2)c(F)c1,1,8.058657629,-0.2654,-0.01451,-7.22190556,-0.394837414,10.4282037 01670686_DHBD, Oc1cc(F)c(Nc2c(NC(c3ccc4ccccc4c3)c3ccc4ccccc4c3)c(=S)c2=S)c(F)c1,3,27.67711078,-0.26999,-0.01183,-7.346805886,-0.321910862,10.77966959 01670697_DHBD, Oc1cc(F)c(Nc2c(NCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(=S)c2=S)c(F)c1,3,9.706890844,-0.28272,-0.01616,-7.693207008,-0.439736224,10.21181612 01670833_DHBD, Oc1cc(F)c(Nc2c(Nc3nc(O)cc(-c4ccccc4)n3)c(=S)c2=S)c(F)c1,3,46.42946147,-0.27418,-0.02645,-7.460821652,-0.71974153,8.862344495 01670967_DHBD, Oc1ccc(CCNC(=S)NCc2ccccc2)cc1O,1,10.13033009,-0.28259,0.03859,-7.689669526,1.050087926,17.39194943 01670980_DHBD, Oc1ccc(CCNC(=S)N[C@@H]2c3ccccc3C[C@@H]2O)cc1,1,24.71768337,-0.29413,0.03835,-8.003689082,1.04355719,17.36047487 01671246_DHBD, Oc1ccc(CCNc2c(NCCNCc3ccccn3)c(=S)c2=S)cc1O,3,23.04871754,-0.26838,-0.00494,-7.302995532,-0.134424316,11.68325166 01671485_DHBD, Oc1ccc(CCNc2c(Nc3nc(-c4ccc(Cl)c(Cl)c4Cl)c(-n4cncn4)s3)c(=S)c2=S)cc1O,3,1.989391954,-0.28582,-0.04085,-7.777562348,-1.11158569,6.973871078 01671846_DHBD, Oc1ccc(Cl)cc1Nc1c(Nc2ncc[nH]2)c(=S)c1=S,3,48.80545766,-0.27964,-0.02943,-7.609395896,-0.800831502,8.471535413 01672113_DHBD, Oc1ccc(Nc2c(Nc3c(F)cc(F)cc3F)c(=S)c2=S)cc1,3,36.17314243,-0.27412,-0.01963,-7.459188968,-0.534159782,9.756746488 01672176_DHBD, Oc1ccc(Nc2c(Nc3nc(-c4ccc(Br)cc4)cs3)c(=S)c2=S)cc1,3,41.92249131,-0.27593,-0.02926,-7.508441602,-0.796205564,8.493829891 01672393_DHBD, Oc1ccc2ccccc2c1-c1c(O)c(CNc2c(NCCOP3N(c4ccccc4)CCN3c3ccccc3)c(=S)c2=S)cc2ccccc12,3,1.594277718,-0.27541,-0.01358,-7.494291674,-0.369530812,10.55016761 01672674_DHBD, S=C(NC(=S)c1ccccc1)Nc1ccccc1SCc1ccccc1,1,55.68131622,-0.29965,-0.03034,-8.15389601,-0.825593876,8.352194384 01672758_DHBD, S=C(NC(c1ccccc1)(c1ccccc1)c1ccccc1)N[PH](c1ccccc1)(c1ccccc1)c1ccccc1,1,3.916093781,-0.25781,0.01495,-7.015371034,0.40681043,14.29170557 01672823_DHBD, S=C(NC1=NCCS1)Nc1ccccc1/N=C/c1ccc(Cl)cc1,1,52.14637286,-0.28899,-0.00923,-7.863822486,-0.251161222,11.12064396 01673010_DHBD, S=C(NC=Cc1ccccc1)Nc1nc(-c2ccccc2)cs1,1,48.59010763,-0.28114,-0.00306,-7.650212996,-0.083266884,11.92980236 01673288_DHBD, S=C(NCCCCCc1cnc[nH]1)N[PH](c1ccccc1)(c1ccccc1)c1ccccc1,1,8.08024,-0.2645,0.01849,-7.1974153,0.503138786,14.75595528 01673464_DHBD, S=C(NCCCCc1c[nH]cn1)Nc1ncccn1,1,54.45312046,-0.27866,0.02471,-7.582728724,0.672393694,15.57167088 01673500_DHBD, S=C(NCCCN1CCOCC1)NCCc1ccccc1Cl,1,7.783109472,-0.26908,0.03266,-7.322043512,0.888724324,16.61426558 01673785_DHBD, S=C(NCCCl)Nc1ccc(Br)cn1,1,52.50493113,-0.2968,0.01183,-8.07634352,0.321910862,13.88253633 01674022_DHBD, S=C(NCCN(Cc1ccccn1)Cc1ccccn1)Nc1ccccc1/N=C/c1c2ccccc2cc2ccccc12,1,28.31763299,-0.27174,-0.04285,-7.394425836,-1.16600849,6.711583104 01674516_DHBD, S=C(NCCSCc1[nH]cnc1Br)NC[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2,1,0.004970251,-0.29296,0.04679,-7.971851744,1.273221406,18.46733012 01674522_DHBD, S=C(NCCSCc1[nH]cnc1Br)NCc1ccco1,1,8.398279845,-0.29483,0.02995,-8.022737062,0.81498143,16.25886538 01674610_DHBD, S=C(NCCSCc1c[nH]cn1)NCCC1=CCCCC1,1,12.66231684,-0.27224,0.05395,-7.408031536,1.46805503,19.40632107 01674614_DHBD, S=C(NCCSCc1c[nH]cn1)NCCSCc1[nH]cnc1Br,1,27.35025761,-0.30147,0.03933,-8.203420758,1.070224362,17.48899598 01675031_DHBD, S=C(NCCc1c[nH]cn1)Nc1nnc(-c2ccncc2)s1,1,13.11283596,-0.2981,-0.0057,-8.11171834,-0.15510498,11.58358223 01675344_DHBD, S=C(NCCc1ccccc1Cl)Nc1nc2ccccc2[nH]1,1,12.66167577,-0.28524,0.01734,-7.761779736,0.471845676,14.6051397 01675382_DHBD, S=C(NCCc1ccccn1)NC[C@@H]1CCCN1,1,19.70456544,-0.28812,0.03413,-7.840148568,0.928725082,16.80704724 01675812_DHBD, S=C(NC[C@@H]1CCC2=NN(c3ccccc3)[C]N21)Nc1ccccc1/N=C/c1ccc(Cl)cc1,1,32.01030131,-0.29697,-0.01318,-8.080969458,-0.358646252,10.60262521 01676257_DHBD, S=C(NCc1ccc(Br)cc1)Nc1ccc2cccnc2n1,1,55.30012794,-0.29193,-0.01267,-7.943824002,-0.344768438,10.66950864 01676352_DHBD, S=C(NCc1ccc(Cl)cc1)Nc1ccc2cc3ccccc3cc2c1,1,38.77523896,-0.26452,-0.01341,-7.197959528,-0.364904874,10.57246209 01676553_DHBD, S=C(NCc1ccc2ccc3cccc4ccc1c2c34)Nc1ccccc1,1,24.09757958,-0.27097,-0.01634,-7.373473058,-0.444634276,10.18821021 01676795_DHBD, S=C(NCc1cccs1)NC[C@@H]1CCC2=NN(c3ccccc3)[C]N21,1,16.0502821,-0.29751,0.03295,-8.095663614,0.89661563,16.65229734 01677333_DHBD, S=C(Nc1cc(-c2ccccn2)cc(-c2ccccn2)c1)NC1CCCCC1,1,35.03184514,-0.28315,0.00764,-7.70490791,0.207895096,13.33304302 01677728_DHBD, S=C(Nc1ccc(-c2cn(Cc3ccccn3)nn2)cc1)Nc1nncs1,1,25.96204122,-0.29303,-0.00307,-7.973756542,-0.083538998,11.92849092 01677730_DHBD, S=C(Nc1ccc(-c2cn(Cc3ccccn3)nn2)cc1)Nc1nonc1/C=C/c1ccccc1,1,35.85257702,-0.28427,-0.02082,-7.735384678,-0.566541348,9.600685143 01677753_DHBD, S=C(Nc1ccc(/N=N/c2ccccc2)cc1)Nc1c(Cl)c(Cl)cc(Cl)c1Cl,1,55.76079534,-0.29063,-0.0333,-7.908449182,-0.90613962,7.964008182 01677757_DHBD, S=C(Nc1ccc(/N=N/c2ccccc2)cc1)Nc1cc(-c2ccccn2)[nH]n1,1,35.40496994,-0.28208,-0.01643,-7.675791712,-0.447083302,10.17640725 01677905_DHBD, S=C(Nc1ccc(Br)cn1)N[C@]12CCC[C@@H](CCC1)C21Oc2ccccc2O1,1,50.60349726,-0.28674,0.01843,-7.802596836,0.501506102,14.74808664 01678441_DHBD, S=C(Nc1ccc2ccccc2c1-c1c(P(c2ccccc2)c2ccccc2)ccc2ccccc12)N[C@@H]1CCCC[C@H]1P(c1ccccc1)c1ccccc1,1,6.983114778,-0.27284,0.0044,-7.424358376,0.11973016,12.9081365 01678710_DHBD, S=C(Nc1ccccc1)NC(c1ccccc1)(c1ccccc1)c1ccccc1,1,34.79089015,-0.27932,0.02751,-7.600688248,0.748585614,15.93887405 01679675_DHBD, S=C(Nc1nc2ccccc2s1)N[C@@H]1CCc2ccccc21,1,9.634503057,-0.29242,0.01504,-7.957157588,0.409259456,14.30350853 01680111_DHBD, S=C(Nc1nnc(/C=C/c2ccccc2)s1)N[C@@H]1CCCC[C@H]1n1cncc1-c1ccccc1,1,6.78362904,-0.28525,-0.01563,-7.76205185,-0.425314182,10.28132244 01680143_DHBD, S=C(Nc1nnc(/C=C/c2ccccc2)s1)Nc1cccnc1Cl,1,28.61645614,-0.28816,-0.02613,-7.841237024,-0.711033882,8.904310571 01680242_DHBD, S=C(Nc1nonc1-c1ccc(Cl)cc1)Nc1nc(-c2ccccc2)nc2ccccc12,1,51.47570881,-0.30189,-0.02723,-8.214849546,-0.740966422,8.760052185 01680429_DHBD, S=c1c(NC2=NCCS2)c(N/C(=N/c2ccccc2)c2ccccc2)c1=S,3,52.90082153,-0.28729,-0.0295,-7.817563106,-0.8027363,8.462355334 01680447_DHBD, S=c1c(NC2=NCCS2)c(N[C@]23CCC[C@@H](CCC2)C32Oc3ccccc3O2)c1=S,3,21.55628726,-0.27365,-0.01934,-7.44639961,-0.526268476,9.794778244 01680612_DHBD, S=c1c(NC=Cc2ccccc2)c(NCc2ccc3c(c2)OCO3)c1=S,3,19.75845667,-0.26956,-0.02143,-7.335104984,-0.583140302,9.520687311 01680788_DHBD, S=c1c(NCCC2=CCCCC2)c(NC2(C3CC3)CC2)c1=S,3,28.7847844,-0.23783,-0.00285,-6.471687262,-0.07755249,11.95734259 01680991_DHBD, S=c1c(NCCCCCc2cnc[nH]2)c(Nc2cccnc2Cl)c1=S,3,10.93855402,-0.28576,-0.0408,-7.775929664,-1.11022512,6.980428278 01681055_DHBD, S=c1c(NCCCCc2c[nH]cn2)c(NCc2ccccc2)c1=S,3,22.37574405,-0.26628,-0.00268,-7.245851592,-0.072926552,11.97963707 01681454_DHBD, S=c1c(NCCCl)c(Nc2cccc3cccnc23)c1=S,3,3.216828536,-0.26355,-0.02688,-7.17156447,-0.731442432,8.80595258 01681528_DHBD, S=c1c(NCCCn2ccnc2)c(NCc2ccco2)c1=S,3,2.548992101,-0.27613,-0.01189,-7.513883882,-0.323543546,10.77180095 01681820_DHBD, S=c1c(NCCN2CCOCC2)c(NCN2CCOCC2)c1=S,3,8.410777627,-0.27067,-0.00508,-7.365309638,-0.138233912,11.6648915 01681827_DHBD, S=c1c(NCCN2CCOCC2)c(NCc2ccc(Cl)cc2)c1=S,3,7.603604656,-0.27786,-0.01371,-7.560959604,-0.373068294,10.53311889 01682595_DHBD, S=c1c(NCCc2c[nH]cn2)c(NCN2CCOCC2)c1=S,3,1.038972733,-0.26396,0.00255,-7.182721144,0.06938907,12.66552013 01682747_DHBD, S=c1c(NCCc2ccc(Br)s2)c(Nc2ccc3ccccc3c2)c1=S,3,14.38165673,-0.27626,-0.02441,-7.517421364,-0.664230274,9.129878229 01682789_DHBD, S=c1c(NCCc2ccccc2)c(NC(c2ccc3ccccc3c2)c2ccc3ccccc3c2)c1=S,3,18.89918858,-0.27039,-0.0079,-7.357690446,-0.21497006,11.29506546 01682835_DHBD, S=c1c(NCCc2ccccc2)c(Nc2c(Cl)c(Cl)cc(Cl)c2Cl)c1=S,3,24.20914428,-0.2794,-0.02339,-7.60286516,-0.636474646,9.263645096 01683003_DHBD, S=c1c(NCCc2ccccn2)c(NC(c2ccccc2)(c2ccccc2)[C@@H]2CCCN2Cc2ccccc2)c1=S,3,7.277733714,-0.26471,-0.00503,-7.203129694,-0.136873342,11.6714487 01683707_DHBD, S=c1c(NC[C@@H]2C[C@@H]3C[C@H]2[C@H]2[C@H]4C=C[C@H](C4)[C@@H]32)c(Nc2ccc3cccnc3n2)c1=S,3,35.07736181,-0.27901,-0.03668,-7.592252714,-0.998114152,7.520741505 01684293_DHBD, S=c1c(NCc2ccccc2)c(Nc2nc(-c3ccc(Br)cc3)cs2)c1=S,3,14.08146111,-0.27638,-0.02637,-7.520686732,-0.717564618,8.872836014 01684482_DHBD, S=c1c(NCc2cccs2)c(Nc2nc(-c3ccc(Br)cc3)cs2)c1=S,3,22.71880474,-0.27583,-0.03054,-7.505720462,-0.831036156,8.325965587 01684662_DHBD, S=c1c(Nc2c(Cl)c(Cl)cc(Cl)c2Cl)c(N[C@H]2[C@H]3C[C@@H]4C[C@H](C3)C[C@H]2C4)c1=S,3,39.72445646,-0.27499,-0.02023,-7.482862886,-0.550486622,9.678060096 01684695_DHBD, S=c1c(Nc2c(Cl)cc(Cl)cc2Cl)c(Nc2c(-c3ccccc3)cccc2-c2ccccc2)c1=S,3,53.68313049,-0.27341,-0.01753,-7.439868874,-0.477015842,10.03214886 01684879_DHBD, S=c1c(Nc2cc(-c3ccccn3)cc(-c3ccccn3)c2)c(Nc2ccccc2/N=C/c2ccccc2)c1=S,3,40.38263942,-0.26178,-0.02043,-7.123400292,-0.555928902,9.651831298 01685136_DHBD, S=c1c(Nc2ccc(-c3ccc(I)cc3)cc2)c(Nc2ccccn2)c1=S,3,33.33380037,-0.27359,-0.02909,-7.444766926,-0.791579626,8.516124369 01685384_DHBD, S=c1c(Nc2ccc(Br)cc2)c(Nc2ncccn2)c1=S,3,54.64283123,-0.28275,-0.02951,-7.69402335,-0.803008414,8.461043894 01685444_DHBD, S=c1c(Nc2ccc(Br)cn2)c(Nc2nc(-c3ccccc3)cs2)c1=S,3,33.75935408,-0.28093,-0.03226,-7.644498602,-0.877839764,8.100397929 01686616_DHBD, S=c1c(Nc2ccccc2SCc2ccccc2)c(Nc2c(-c3ccccc3)cccc2-c2ccccc2)c1=S,3,4.674057588,-0.26391,-0.01247,-7.181360574,-0.339326158,10.69573744 01686650_DHBD, S=c1c(Nc2ccccn2)c(N[C@@H]2CCCC[C@H]2n2cncc2-c2ccccc2)c1=S,3,35.10710623,-0.27427,-0.02127,-7.463270678,-0.578786478,9.541670349 01686671_DHBD, S=c1c(Nc2ccccn2)c(Nc2ccc(Cl)cn2)c1=S,3,47.72429234,-0.27721,-0.02173,-7.543272194,-0.591303722,9.481344115 01686889_DHBD, S=c1c(Nc2nc(-c3ccc(Cl)c(Cl)c3Cl)c(-n3cncn3)s2)c(Nc2cc(Cl)cc(Cl)c2Cl)c1=S,3,43.3860932,-0.29326,-0.03942,-7.980015164,-1.072673388,7.16140698 01687214_DHBD, S=c1c(Nc2nc3ccccc3s2)c(Nc2nonc2-c2ccc(Cl)cc2)c1=S,3,37.98057311,-0.29652,-0.04343,-8.068724328,-1.181791102,6.635519591 01687355_DHBD, S=c1c(Nc2ncccc2-c2ccccc2)c(N[C@H]2CN(Cc3ccccc3)C[C@@H]2c2ccccc2)c1=S,3,15.8072538,-0.26847,-0.01965,-7.305444558,-0.53470401,9.754123608 01687953_DHBD, [O-][n+]1ccc(NC(=S)Nc2nnc(-c3ccc(C(F)(F)F)cc3)s2)cc1,1,24.98666031,-0.29428,-0.03127,-8.007770792,-0.850900478,8.230230476 01688012_DHBD, [O-][n+]1ccc(Nc2c(NC[C@@H]3CCCN3)c(=S)c2=S)cc1,3,31.32719538,-0.271,-0.03164,-7.3742894,-0.860968696,8.181707201