This file contains experimental and calculated values of the endpoint for visible sets



SMILES is used in the model

Data from SMILES-file (#TrainingSet.txt)
Threshold=1
The number of active SMILES attributes (ASA) =291

CORRELATION BALANCE is used

Sk are used
SSk are used
SSSk are used




IMPORTANT: In the case of classic scheme W%=N101/Nall, otherwise W%=N111/Nall
Percent of ASA with presence in all sets (W%) =86

Defect of Split = 327.36

Intercept (c0) and slope (c1) calculated for each set individually:
Training set   : c0=  -5.77362 c1=   1.60980
InvTraining set: c0=  -6.77661 c1=   1.69764
Calibration set: c0=   4.58331 c1=   0.98496

Slope and intesept calculated with training set give the model:

Endpoint =  -5.7736231 ( 0.1578216) +    1.6098010 ( 0.0087221) * DCW(1,15)

Statistical characteristics of the model:

N is the number of compounds in the set;
R is correlation coefficient;
Q is cross-validated correlation coefficient;
CCC is concordance correlation coefficient;
IIC is index of ideality of correlation;
CII is correlation intensity index;
s is standard error of estimation;
MAE is mean absolute error;
F is Fischer F-ratio

Blk is the number of SMILES attributes in given SMILES, which are blocked
All is the number of all SMILES attributes in given SMILES string

External validation characteristics for the model taken from
REFERNCES
[1] Golbraikh A., Tropsha A. J.Mol.Graph.Model. 20(2002)269; // R02, k,kk
[2] Roy P.P., Roy K. Chem. Biol. Drug Des. 73(2009) 442; // Rm2
[3] PK Ojha,I Mitra, RN Das,K Roy,Chemometr Intell Lab 107(2011)194-205
    // Average of Rm2 and absolute difference Rm2(x,y)-Rm2(y,x)
    // x,y are experimental and predicted values of endpoint
[4] I-Kuei Lin, L. A concordance correlation coefficient to
    evaluate reproducibility (1989) Biometrics, 45 (1), 255-268.
[5] Toropova, A.P.,Toropov, A.A. The index of ideality of correlation:
    A criterion of predictability of QSAR models for skin permeability?
    (2017) Science of the Total Environment, 586, 466-472.

The range of endpoint:
Min=  5.6 Max= 36.3 Middle= 21.0

n           =      90
r2          =    0.5573
r02         =    0.5475
rr02        =    0.3814
(r2-r02)/r2 =    0.0175 should be < 0.1 [1]
(r2-rr02)/r2=    0.3156 should be < 0.1 [1]
k           =    1.0288 should be 0.85 <  k < 1.15 [1]
kk          =    0.9447 should be 0.85 < kk < 1.15 [1]
Rm2(test)   =    0.5022 should be > 0.5 [2]

n           =      90
r2          =    0.5573
r02         =    0.3814
rr02        =    0.5475
(r2-r02)/r2 =    0.3156 should be < 0.1 [1]
(r2-rr02)/r2=    0.0175 should be < 0.1 [1]
k           =    0.9447 should be 0.85 <  k < 1.15 [1]
kk          =    1.0288 should be 0.85 < kk < 1.15 [1]
R*m2(test)  =    0.3236 should be > 0.5 [2]

Average Rm2 = 0.4129 should be larger 0.5 [3]
Delta Rm2 = 0.1786 should be lower 0.2 [3]
$$$
        :  n :  R2   :  CCC  :  IIC  :  CII  :  Q2   : 5-fold:  Q2F1 :  Q2F2 :  Q2F3 : <Rm2> :  RMSE  :    MAE :  F     
       A:  92: 0.8190: 0.9005: 0.7602: 0.8778: 0.8106: 0.8096:       :       :       :       :    2.97:    2.09:      407
       P:  87: 0.7821: 0.8676: 0.7312: 0.8486: 0.7726: 0.7710:       :       :       :       :    3.31:    2.52:      305
       C:  90: 0.5573: 0.7248: 0.5834: 0.8051: 0.5359: 0.5281: 0.3198: 0.3082: 0.6669: 0.4129:    4.04:    3.29:      111

Active Training set (A) indicated by    +;
Passive training set (P) indicated by -;
Calibration set (C) indicated by #

B a l a n c e   o f   c o r r e l a t i o n s :
    Active training set - Passive training set - Calibration set

DefectSMILES should be less than value of [ 2 x Average Defect SMILES ] =       5.9970
 AD = Applicability domain

 :SMILES                                                                                        :   DCW(1,15):        Expr:        Calc:   Expr-Calc:DefectSMILES:     AD      : ID 
+:CCc1nc(OCC)cc(OP(=S)(OC)OC)n1                                                                 :     15.2582:     17.9200:     18.7891:     -0.8691:      1.1620:     YES     : 1
+:Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@@H]1Cl                                        :     16.6755:     20.3100:     21.0706:     -0.7606:      2.1186:     YES     : 7
+:CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC                                                              :     11.6110:     21.5400:     12.9178:      8.6222:      1.1484:     YES     : 11
+:CCOP(=S)(OCC)SCCl                                                                             :      9.3647:     10.5300:      9.3016:      1.2284:      1.0755:     YES     : 14
+:c1ccccc1Nc2ccccc2                                                                             :     12.3441:     14.5500:     14.0978:      0.4522:      2.0711:     YES     : 17
+:[O-][N+](=O)c1cc(cc([N+]([O-])=O)c1N(CC(=C)C)CC)C(F)(F)F                                      :     13.1303:     15.0000:     15.3635:     -0.3635:      2.2272:     YES     : 20
+:Clc2ccccc2CN1OCC(C)(C)C1=O                                                                    :     15.4591:     17.0000:     19.1125:     -2.1125:      3.1435:     YES     : 24
+:Cc1cc(OP(=S)(OCC)OCC)nc(n1)C(C)C                                                              :     14.8431:     17.1400:     18.1208:     -0.9808:      0.1736:     YES     : 25
+:Clc1ccc(NC(=O)N(C)OC)cc1Cl                                                                    :     19.0272:     22.4400:     24.8565:     -2.4165:      0.0945:     YES     : 27
+:O=C2OC(=NN2c1cc(OC(C)C)c(Cl)cc1Cl)C(C)(C)C                                                    :     24.2570:     25.0600:     33.2752:     -8.2152:      4.2022:     YES     : 38
+:O=C(Nc1ccccc1)c2ccccc2I                                                                       :     15.6418:     29.1400:     19.4066:      9.7334:      4.0944:     YES     : 46
+:OC(Cn1cncn1)(CCc2ccc(Cl)cc2)C(C)(C)C                                                          :     21.8827:     29.5100:     29.4532:      0.0568:      1.1944:     YES     : 49
+:CC=1OCCS(=O)(=O)C=1C(=O)Nc2ccccc2                                                             :     19.3420:     31.0000:     25.3632:      5.6368:      4.1655:     YES     : 52
+:Cl\C(Cl)=C/C3C(C(=O)OC(C#N)c2cccc(Oc1ccccc1)c2)C3(C)C                                         :     21.1311:     33.1900:     28.2432:      4.9468:      3.4220:     YES     : 55
+:CC(C)CN(CC(C)C)C(=O)SCC                                                                       :     11.2757:      9.4900:     12.3780:     -2.8880:      0.1186:     YES     : 57
+:ClC(Cl)(Cl)c1cccc(Cl)n1                                                                       :     11.8742:     10.8900:     13.3415:     -2.4515:      0.0862:     YES     : 59
+:Clc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl                                                                  :     12.9987:     14.6900:     15.1518:     -0.4618:      0.0616:     YES     : 62
+:S=P(SC1OCCOC1SP(=S)(OCC)OCC)(OCC)OCC                                                          :     16.8928:     17.5100:     21.4205:     -3.9105:      6.1954:     NO      : 70
+:Clc1cc(cc(Cl)c1N)[N+]([O-])=O                                                                 :     14.9823:     17.8900:     18.3448:     -0.4548:      1.0938:     YES     : 72
+:CC(C)OC(=O)\C=C(/C)\C=C\C[C@@H](C)CCCC(C)(C)OC                                                :     17.8030:     21.7100:     22.8856:     -1.1756:      5.3764:     YES     : 85
+:CN(C)S(=O)(=O)N(SC(Cl)(Cl)F)c1ccccc1                                                          :     20.0937:     21.6800:     26.5733:     -4.8933:      4.1274:     YES     : 87
+:CS(=O)(=O)Oc1cc2c(cc1)OC(OCC)C2(C)C                                                           :     18.0930:     21.8400:     23.3525:     -1.5125:      2.1570:     YES     : 88
+:Clc2cc(Cl)ccc2Oc1ccc(cc1)[N+]([O-])=O                                                         :     20.0114:     26.1200:     26.4407:     -0.3207:      0.1188:     YES     : 106
+:CSc1cc(Cl)c(cc1Cl)OP(=O)(OCC)OCC                                                              :     19.6858:     26.5200:     25.9167:      0.6033:      4.1064:     YES     : 108
+:Fc1ccc(cc1Cl)N(C(=O)c2ccccc2)[C@@H](C)C(=O)OC(C)C                                             :     20.7403:     26.7000:     27.6141:     -0.9141:      2.2015:     YES     : 110
+:Clc1ccc(SCSP(=S)(OCC)OCC)cc1                                                                  :     18.8562:     27.1900:     24.5810:      2.6090:      2.1083:     YES     : 112
+:O=S(=O)(Cc1ccc(Cl)cc1)c2ccc(Cl)cc2                                                            :     21.2830:     28.8800:     28.4878:      0.3922:      2.1088:     YES     : 115
+:CCOP(=S)(OCC)SCN1c2ccc(Cl)cc2OC1=O                                                            :     22.5576:     31.2200:     30.5396:      0.6804:      2.1969:     YES     : 120
+:OC(c1ccccc1Cl)(c2cncnc2)c3ccc(Cl)cc3                                                          :     22.8268:     31.6500:     30.9730:      0.6770:      0.1793:     YES     : 122
+:O=C(N(CCOc1c(Cl)cc(Cl)cc1Cl)C(C)C)n2ccnc2                                                     :     23.6047:     33.0700:     32.2252:      0.8448:      1.1863:     YES     : 123
+:CCOP(=S)(OCC)Oc1ccc2c(c1)OC(=O)C(Cl)=C2C                                                      :     23.8296:     33.2200:     32.5873:      0.6327:      0.2008:     YES     : 124
+:COP(=O)(OC)O\C=C(\Cl)Cl                                                                       :      7.6796:      7.8000:      6.5890:      1.2110:      4.1607:     YES     : 126
+:O=C(SCCC)N(CCC)CCC                                                                            :     11.5528:      9.8200:     12.8241:     -3.0041:      0.0960:     YES     : 127
+:Nc1cc(Cl)cc(Cl)c1                                                                             :     12.0056:     11.2000:     13.5529:     -2.3529:      0.0540:     YES     : 128
+:Oc2ccccc2c1ccccc1                                                                             :     12.4961:     12.4700:     14.3426:     -1.8726:      0.0644:     YES     : 130
+:O=C1NC(=O)[C@@H]2CC=CC[C@H]12                                                                 :     12.6731:     13.3900:     14.6275:     -1.2375:      3.1411:     YES     : 131
+:O=C(Oc1ccccc1C(C)CC)NC                                                                        :     13.9044:     14.6000:     16.6097:     -2.0097:      0.0834:     YES     : 132
+:Cc2cc(C)nc(Nc1ccccc1)n2                                                                       :     16.4233:     17.2800:     20.6646:     -3.3846:      2.1292:     YES     : 136
+:CC(C)OP(=O)(SCc1ccccc1)OC(C)C                                                                 :     16.8254:     18.4400:     21.3119:     -2.8719:      1.1223:     YES     : 137
+:Cl[C@@H]1[C@H](Cl)[C@H](Cl)[C@H](Cl)[C@@H](Cl)[C@H]1Cl                                        :     16.6755:     20.7800:     21.0706:     -0.2906:      2.1186:     YES     : 146
+:Clc2ccc(OS(=O)(=O)c1ccccc1)cc2                                                                :     18.8016:     22.5400:     24.4931:     -1.9531:      4.0980:     YES     : 151
+:Fc3ccc(NC(=O)c2cccnc2Oc1cccc(c1)C(F)(F)F)c(F)c3                                               :     19.9771:     28.4500:     26.3855:      2.0645:      2.2908:     YES     : 166
+:CCC\C(=N\OCC)C1=C(O)CC(CC(C)SCC)CC1=O                                                         :     24.9450:     29.6300:     34.3829:     -4.7529:      5.2508:     YES     : 170
+:Cl\C(Cl)=C/[C@@H]3[C@H](C(=O)O[C@@H](C#N)c2cccc(Oc1ccccc1)c2)C3(C)C                           :     24.4776:     33.3500:     33.6304:     -0.2804:      3.4167:     YES     : 177
+:O=S(CCSP(=S)(OCC)OCC)CC                                                                       :     13.1844:      8.4100:     15.4506:     -7.0406:      1.1106:     YES     : 182
+:Clc1cc(Cl)c(Cl)c(Cl)c1Cl                                                                      :     12.8286:     11.1100:     14.8779:     -3.7679:      0.0535:     YES     : 183
+:Cc1cc(OC(=O)NC)cc(C)c1Br                                                                      :     12.4852:     13.2500:     14.3250:     -1.0750:      3.0849:     YES     : 186
+:S=P(Oc1cnccn1)(OCC)OCC                                                                        :     13.5330:     14.0400:     16.0118:     -1.9718:      0.1431:     YES     : 188
+:COP1(=S)Oc2ccccc2CO1                                                                          :     12.7453:     16.1400:     14.7437:      1.3963:      6.0907:     NO      : 192
+:CN(C)C(=O)NC1CCCCCCC1                                                                         :     14.1198:     17.9500:     16.9564:      0.9936:      1.1247:     YES     : 198
+:Nc1nc(NC(C)CC)nc(Cl)n1                                                                        :     15.5767:     18.3200:     19.3018:     -0.9818:      0.1537:     YES     : 201
+:Clc1c(N)cc(Cl)c(Cl)c1Cl                                                                       :     15.8797:     18.5500:     19.7895:     -1.2395:      0.0629:     YES     : 202
+:Cc1cc(ccc1S(=O)(C)=O)OP(=O)(NC(C)C)OCC                                                        :     23.2468:     31.3400:     31.6491:     -0.3091:      2.1610:     YES     : 211
+:Clc4ccc(N1C(=O)c3cc(F)ccc3N=C1n2cncn2)c(Cl)c4                                                 :     19.6254:     32.6200:     25.8193:      6.8007:     13.2652:     NO      : 213
+:Clc3ccc(CCC(Cn1cncn1)(C#N)c2ccccc2)cc3                                                        :     25.0601:     34.0200:     34.5682:     -0.5482:      1.2802:     YES     : 214
+:Oc1ccc(CC(C)NC)cc1                                                                            :     15.5547:     21.0100:     19.2664:      1.7436:      0.0633:     YES     : 216
+:CC(C)(C)C1=NN=C(SC)N(/N=C/C(C)C)C1=O                                                          :     16.8276:     21.0600:     21.3154:     -0.2554:      5.3065:     YES     : 217
+:Cc3cc(C)nn3c1nc2ccccc2n1                                                                      :     15.7028:     21.7300:     19.5048:      2.2252:      8.1217:     NO      : 220
+:Clc1cc(C)c(OCC(=O)OCCOCCCC)cc1                                                                :     18.1385:     22.6100:     23.4258:     -0.8158:      0.1304:     YES     : 225
+:OC(C)(c1ccc(Cl)cc1)c2ccc(Cl)cc2                                                               :     16.4020:     23.2900:     20.6303:      2.6597:      0.0985:     YES     : 228
+:CCCCSP(=O)(SCCCC)SCCCC                                                                        :     17.9704:     24.0800:     23.1552:      0.9248:      0.1372:     YES     : 230
+:CCOP(=S)(OCC)N2C(=O)c1ccccc1C2=O                                                              :     18.2845:     24.8200:     23.6608:      1.1592:      1.1538:     YES     : 234
+:Clc1ccc(cc1)C2SC(=O)N(C2C)C(=O)NC3CCCCC3                                                      :     22.2010:     26.4800:     29.9656:     -3.4856:      5.2001:     YES     : 239
+:Clc2ccc(c1cc(Cl)c(Cl)cc1Cl)c(Cl)c2Cl                                                          :     19.4265:     26.8400:     25.4992:      1.3408:      0.1249:     YES     : 240
+:FC(F)(F)c1cc(ccc1)C(c2ccccc2)(c3ccccc3)n4cncn4                                                :     21.2194:     28.3900:     28.3854:      0.0046:     11.2539:     NO      : 246
+:Clc1c(cc(Cl)c(Cl)c1Cl)c2cc(Cl)c(Cl)cc2Cl                                                      :     22.2248:     29.0500:     30.0040:     -0.9540:      0.1391:     YES     : 249
+:O=C1C=3CCCC=3NC(=O)N1C2CCCCC2                                                                 :     18.8385:     29.7000:     24.5527:      5.1473:      8.2112:     NO      : 252
+:O=[N+]([O-])c1c(C)c(C)c(C)c(c1C(C)(C)C)[N+]([O-])=O                                           :     17.3275:     20.4000:     22.1202:     -1.7202:      0.1324:     YES     : 257
+:ClC3=C(Cl)[C@@]4(Cl)[C@@H]2[C@@H]([C@@H]1C[C@H]2C=C1)[C@]3(Cl)C4(Cl)Cl                        :     13.4048:     19.6700:     15.8054:      3.8646:     16.2394:     NO      : 265
+:O=C1N(C(=O)OC1(C)C=C)c2cc(Cl)cc(Cl)c2                                                         :     17.0848:     20.2900:     21.7295:     -1.4395:      0.1905:     YES     : 267
+:Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@@H](Cl)[C@@H](Cl)[C@H]1Cl                                       :     16.1857:     21.1600:     20.2822:      0.8778:      2.1167:     YES     : 269
+:[O-][N+](=O)c1c(C)c(C)cc([N+]([O-])=O)c1NC(CC)CC                                              :     18.2645:     22.5900:     23.6286:     -1.0386:      1.1358:     YES     : 274
+:O=C(Nc1ccccc1)C=2SCCOC=2C                                                                     :     18.2236:     26.2300:     23.5628:      2.6672:      7.1200:     NO      : 281
+:COP(=S)(OC)SCN2C(=O)c1ccccc1C2=O                                                              :     16.9304:     30.4600:     21.4810:      8.9790:      1.1600:     YES     : 292
+:O=C(OCC)c1cn2nc(cc2nc1C)OP(=S)(OCC)OCC                                                        :     21.1953:     31.6000:     28.3467:      3.2533:      1.2004:     YES     : 293
+:ClC1=C(OP(=O)(OC)OC)[C@H]2CC=C[C@@H]12                                                        :     13.2676:     13.7800:     15.5846:     -1.8046:      2.1828:     YES     : 298
+:CCCN(CC1CC1)c2c(cc(cc2[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O                                      :     16.1207:     17.3600:     20.1775:     -2.8175:      2.2696:     YES     : 303
+:Clc1ccc(NC(=O)CC)cc1Cl                                                                        :     17.4745:     22.6800:     22.3569:      0.3231:      0.0756:     YES     : 310
+:ClCC(=O)N(COCCCC)c1c(cccc1CC)CC                                                               :     17.5918:     23.8200:     22.5457:      1.2743:      1.1322:     YES     : 313
+:Clc2ccccc2C(C(Cl)Cl)c1ccc(Cl)cc1                                                              :     18.8538:     24.9400:     24.5773:      0.3627:      0.1098:     YES     : 315
+:ClC1=C(Cl)[C@@]2(Cl)C(Cl)(Cl)[C@]1(Cl)[C@H]3[C@@H]2[C@H]4C[C@@H]3[C@@H]5O[C@H]45              :     19.1139:     25.1500:     24.9959:      0.1541:     17.2547:     NO      : 316
+:Fc1ccc(cc1Cl)N(C(=O)c2ccccc2)[C@@H](C)C(=O)OC                                                 :     19.2433:     25.9000:     25.2043:      0.6957:      2.1844:     YES     : 318
+:S=P(OCC)(Oc1ccc(C#N)cc1)c2ccccc2                                                              :     21.3925:     28.4300:     28.6640:     -0.2340:      0.2021:     YES     : 320
+:O=C(SCC)N1CCCCCC1                                                                             :     11.6297:     11.9200:     12.9479:     -1.0279:      0.1385:     YES     : 326
+:[O-][N+](=O)c1ccc(cc1)Oc2ccc(cc2[N+]([O-])=O)C(F)(F)F                                         :     19.8263:     26.5900:     26.1427:      0.4473:      0.2005:     YES     : 337
+:N#Cc3cncc3c1cccc2OC(F)(F)Oc12                                                                 :     22.6639:     28.9300:     30.7107:     -1.7807:      7.2196:     NO      : 340
+:Clc1ccc(cc1)[C@H](C(C)C)C(=O)O[C@H](C#N)c3cccc(Oc2ccccc2)c3                                   :     24.4108:     34.6500:     33.5229:      1.1271:      1.3044:     YES     : 344
+:CC(C)(C)C(=O)N(Cc1ccccc1)C(C)C                                                                :     14.4514:     15.3000:     17.4903:     -2.1903:      0.1271:     YES     : 346
+:Clc2cc(Cl)ccc2c1ccc(Cl)cc1                                                                    :     15.5611:     18.1500:     19.2766:     -1.1266:      0.0789:     YES     : 348
+:Cc1csc(C)c1N(C(C)COC)C(=O)CCl                                                                 :     12.7117:     19.5500:     14.6897:      4.8603:      7.1344:     NO      : 351
+:O=P(N(C)C)(N(C)C)n1nc(nc1N)c2ccccc2                                                           :     19.2310:     27.0200:     25.1844:      1.8356:      4.2134:     YES     : 363
+:Cc1cc(ccc1S(=O)C)OP(=O)(NC(C)C)OCC                                                            :     22.3489:     31.0300:     30.2036:      0.8264:      2.1505:     YES     : 368
-:CC(C)OC(=O)Nc1ccccc1                                                                          :     12.1507:     11.3600:     13.7865:     -2.4265:      1.0830:     YES     : 15
-:CCN(C(=O)SCC)C1CCCCC1                                                                         :     14.1416:     13.5600:     16.9915:     -3.4315:      1.1227:     YES     : 16
-:CCOP(=S)(OCC)Oc1cnc2ccccc2n1                                                                  :     18.0094:     23.1000:     23.2179:     -0.1179:      1.1271:     YES     : 29
-:S=P(SCSP(=S)(OCC)OCC)(OCC)OCC                                                                 :     14.5947:     26.6900:     17.7209:      8.9691:      2.1483:     YES     : 41
-:COc1ccc(cc1)C(c2ccc(OC)cc2)C(Cl)(Cl)Cl                                                        :     20.9985:     29.3800:     28.0298:      1.3502:      1.1460:     YES     : 48
-:FC(F)(F)c1cc(ccc1)N2N=CC(NC)=C(Cl)C2=O                                                        :     18.8899:     29.9900:     24.6353:      5.3547:      6.2099:     NO      : 50
-:O=C(SCCC)N(CCCC)CC                                                                            :     11.5528:     10.1800:     12.8241:     -2.6441:      0.0960:     YES     : 58
-:COc1cc(Cl)c(cc1Cl)OC                                                                          :     14.4674:     11.8500:     17.5161:     -5.6661:      2.0584:     YES     : 60
-:Clc1c([N+]([O-])=O)c(Cl)c(Cl)cc1Cl                                                            :     13.4338:     13.5400:     15.8521:     -2.3121:      0.0740:     YES     : 61
-:[O-][N+](=O)c1cc(cc([N+]([O-])=O)c1N(CCC)CCC)C(F)(F)F                                         :     14.7210:     15.2300:     17.9243:     -2.6943:      1.2172:     YES     : 65
-:CCOP(=S)(OCC)OP(=S)(OCC)OCC                                                                   :     14.9761:     15.5500:     18.3349:     -2.7849:      0.1324:     YES     : 67
-:CSc1nc(NC)nc(NC(C)C)n1                                                                        :     13.8435:     19.6400:     16.5117:      3.1283:      3.1276:     YES     : 76
-:CCN(CC)c1nc(C)cc(OP(=S)(OC)OC)n1                                                              :     17.8581:     20.3000:     22.9744:     -2.6744:      1.1631:     YES     : 79
-:OC(c1ccc(Cl)cc1)(c2ccc(Cl)cc2)C(Cl)(Cl)Cl                                                     :     18.4208:     21.3300:     23.8802:     -2.5502:      0.1287:     YES     : 82
-:CCN(CC)c1nc(C)cc(OP(=S)(OCC)OCC)n1                                                            :     18.2803:     21.5900:     23.6541:     -2.0641:      1.1685:     YES     : 84
-:CN(C)S(=O)(=O)N(SC(Cl)(Cl)F)c1ccc(C)cc1                                                       :     22.0253:     23.4500:     29.6827:     -6.2327:      4.1371:     YES     : 92
-:CC1(OC(=O)N(C1=O)c2cc(Cl)cc(Cl)c2)C(=O)OCC                                                    :     18.2231:     23.8300:     23.5620:      0.2680:      0.1887:     YES     : 93
-:Clc1cc(I)c(Cl)cc1OP(=S)(OC)OC                                                                 :     16.2263:     24.3300:     20.3476:      3.9824:      8.0962:     NO      : 95
-:Brc1cc(Cl)c(OP(=O)(OCC)SCCC)cc1                                                               :     19.0171:     24.6500:     24.8402:     -0.1902:      3.1109:     YES     : 97
-:CC(C)(C)/N=C2\SCN(c1ccccc1)C(=O)N2C(C)C                                                       :     17.4944:     24.8700:     22.3889:      2.4811:     10.2014:     NO      : 99
-:Clc1ccc(cc1)S(=O)(=O)Oc2ccc(Cl)cc2                                                            :     21.7086:     25.0500:     29.1729:     -4.1229:      3.1088:     YES     : 101
-:CSc1nc(NCCCOC)nc(NC(C)C)n1                                                                    :     18.4171:     25.6300:     23.8742:      1.7558:      4.1609:     YES     : 103
-:Clc1cc(OCCOC(=O)C(C)(Cl)Cl)c(Cl)cc1Cl                                                         :     19.5104:     25.6800:     25.6342:      0.0458:      0.1333:     YES     : 104
-:Clc1ccc(cc1)C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl                                                        :     20.7091:     27.2200:     27.5639:     -0.3439:      0.1288:     YES     : 111
-:O=P(Sc1ccccc1)(Sc2ccccc2)OCC                                                                  :     15.3796:     27.9400:     18.9845:      8.9555:      9.0987:     NO      : 114
-:ClC2=C(Cl)[C@]3(Cl)C1COS(=O)(=O)OCC1[C@@]2(Cl)C3(Cl)Cl                                        :     22.4010:     29.0500:     30.2876:     -1.2376:      9.2586:     NO      : 116
-:OC(c1ccc(Br)cc1)(c2ccc(Br)cc2)C(=O)OC(C)C                                                     :     15.7057:     29.3000:     19.5093:      9.7907:     12.1342:     NO      : 117
-:COP(=S)(OC)SCN1N=Nc2ccccc2C1=O                                                                :     21.4612:     31.4100:     28.7746:      2.6354:      4.2063:     YES     : 121
-:[O-][N+](=O)c1cc(cc([N+]([O-])=O)c1N(CCCC)CC)C(F)(F)F                                         :     13.4986:     15.2300:     15.9564:     -0.7264:      2.2084:     YES     : 133
-:CC(C)n1nc(OP(=S)(OCC)OCC)nc1Cl                                                                :     14.0996:     18.5400:     16.9239:      1.6161:      1.1630:     YES     : 138
-:C[C@@H]2CN(CC(C)Cc1ccc(cc1)C(C)(C)C)C[C@H](C)O2                                               :     17.8446:     19.2200:     22.9526:     -3.7326:      3.1830:     YES     : 139
-:ClCC(=O)N(CCOCCC)c1c(cccc1CC)CC                                                               :     17.0015:     24.6700:     21.5954:      3.0746:      1.1262:     YES     : 160
-:O=C(OC)\C(=N\OC)c2ccccc2COc1ccccc1C                                                           :     23.2436:     25.0400:     31.6439:     -6.6039:      7.1859:     NO      : 161
-:CCCc1cc2OCOc2cc1COCCOCCOCCCC                                                                  :     19.9733:     27.4600:     26.3793:      1.0807:      5.1749:     YES     : 164
-:CC(C)Oc1cccc(c1)NC(=O)c2ccccc2C                                                               :     20.7447:     27.9100:     27.6212:      0.2888:      1.1259:     YES     : 165
-:O=C(OCC)NCCOc1ccc(cc1)Oc2ccccc2                                                               :     22.4117:     29.5700:     30.3047:     -0.7347:      2.1190:     YES     : 169
-:Clc1ccc(cc1)N(C(C)C)C(=O)CSP(=S)(OC)OC                                                        :     21.5538:     30.6800:     28.9237:      1.7563:      1.1562:     YES     : 171
-:CN(c1ccccc1)C(=O)COc2nc3ccccc3s2                                                              :     22.8849:     31.2900:     31.0666:      0.2234:      7.1341:     NO      : 172
-:Clc1ccc(cc1)Oc2ccc(c(Cl)c2)C4(Cn3ncnc3)OCC(C)O4                                               :     23.9215:     35.4000:     32.7352:      2.6648:     15.1912:     NO      : 178
-:O=C4C=1CCCCC=1C(=O)N4c2cc3c(cc2F)OCC(=O)N3CC#C                                                :     21.3877:     35.5000:     28.6563:      6.8437:     17.2741:     NO      : 179
-:O=C(OCCCCC)COc1cc(c(F)cc1Cl)N3C(=O)C=2CCCCC=2C3=O                                             :     26.4253:     36.3400:     36.7659:     -0.4259:     10.2642:     NO      : 180
-:CN(C)P(F)(=O)N(C)C                                                                            :      7.1934:      5.6200:      5.8063:     -0.1863:      3.0848:     YES     : 181
-:Clc1ccc(C[C@@H](Cl)C(=O)OC)cc1                                                                :     13.3214:     13.5700:     15.6712:     -2.1012:      0.0789:     YES     : 187
-:CNC(=O)N(C)c1nc2ccccc2s1                                                                      :     14.4704:     16.3400:     17.5208:     -1.1808:      6.0951:     NO      : 193
-:Clc2ccc(Cl)cc2c1ccc(Cl)cc1                                                                    :     15.5611:     18.1900:     19.2766:     -1.0866:      0.0789:     YES     : 200
-:Clc2ccc(Cl)cc2c1cc(Cl)ccc1Cl                                                                  :     16.3542:     19.4800:     20.5534:     -1.0734:      0.0862:     YES     : 207
-:O=C1NCCN1C(=O)NCC(C)C                                                                         :     18.9264:     19.2400:     24.6941:     -5.4541:      3.1423:     YES     : 208
-:O=S(C)(=O)c1cc(c(c(c1)[N+]([O-])=O)N(CCC)CCC)[N+]([O-])=O                                     :     22.2573:     30.9200:     30.0562:      0.8638:      2.1758:     YES     : 210
-:Clc1cccc(c1Cl)c2cncc2C#N                                                                      :     22.2197:     32.3700:     29.9956:      2.3744:      1.1433:     YES     : 212
-:Cc1cc(OP(=S)(OCC)OCC)nc(n1)N(C)C                                                              :     16.3447:     20.5900:     20.5381:      0.0519:      1.1676:     YES     : 215
-:CCOP(=S)(OCC)SCS(=O)(=O)CC                                                                    :     16.1723:     23.1500:     20.2606:      2.8894:      2.1075:     YES     : 227
-:FC(F)(F)c1cccc(c1)N2CC(CCl)C(Cl)C2=O                                                          :     16.3356:     24.3100:     20.5235:      3.7865:      5.1843:     YES     : 231
-:ClC(Cl)C(c1ccc(CC)cc1)c2ccc(cc2)CC                                                            :     18.9826:     24.8100:     24.7847:      0.0253:      0.1289:     YES     : 233
-:O=S(=O)(CCSP(=S)(OCC)OCC)CC                                                                   :     18.1863:     26.1600:     23.5027:      2.6573:      2.1196:     YES     : 238
-:Cc1cc(ccc1S(=O)C)OP(=S)(OC)OC                                                                 :     20.0765:     28.0600:     26.5456:      1.5144:      2.1218:     YES     : 245
-:O=C(O)COc1nc(F)c(Cl)c(N)c1Cl                                                                  :     20.7550:     28.4500:     27.6378:      0.8122:      1.1347:     YES     : 247
-:O=C1C(=NN=C(C)N1N)c2ccccc2                                                                    :     20.8313:     28.6300:     27.7607:      0.8693:      1.1991:     YES     : 248
-:Clc2c(C(=O)NCc1ccc(cc1)C(C)(C)C)n(C)nc2CC                                                     :     21.0621:     29.3200:     28.1322:      1.1878:      2.1970:     YES     : 251
-:[O-][N+](=O)c1cc2c(c(c1C)[N+]([O-])=O)C(C)(C)CC2(C)C                                          :     15.8239:     19.4600:     19.6998:     -0.2398:      1.1728:     YES     : 253
-:ClCC(=O)N(CC=C)CC=C                                                                           :      8.8707:      8.7800:      8.5065:      0.2735:      1.0970:     YES     : 259
-:ClC(Cl)(Cl)c1nc(OCC)sn1                                                                       :     10.9599:     10.4200:     11.8696:     -1.4496:      6.0937:     NO      : 260
-:CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n2cncn2                                                          :     19.0871:     22.2200:     24.9527:     -2.7327:      1.1575:     YES     : 272
-:CN(C)C(=O)SCCCCOc1ccccc1                                                                      :     18.8474:     23.7900:     24.5669:     -0.7769:      1.1017:     YES     : 276
-:CC(C)(C)c1ccc(OCC(C)OS(=O)OCCCl)cc1                                                           :     17.8864:     25.6000:     23.0199:      2.5801:      6.1259:     NO      : 279
-:Clc1ccc(cc1)C(C(Cl)Cl)c2ccc(Cl)cc2                                                            :     19.0838:     26.5900:     24.9475:      1.6425:      0.1156:     YES     : 282
-:CSc1ccc(OP(=S)(OCC)SCCC)cc1                                                                   :     18.1043:     26.8700:     23.3707:      3.4993:      3.1155:     YES     : 283
-:Clc1ccc(c(Cl)c1)[C@]3(Cn2ncnc2)OC[C@@H](CC)O3                                                 :     18.0429:     26.8100:     23.2718:      3.5382:      7.1735:     NO      : 284
-:O=S(C)c1ccc(OP(=S)(OCC)OCC)cc1                                                                :     19.0148:     27.9400:     24.8364:      3.1036:      1.1211:     YES     : 286
-:CCCN(CCC)C(=O)SCC                                                                             :     10.4172:      8.5400:     10.9960:     -2.4560:      1.0855:     YES     : 295
-:N#Cc1c(Cl)cccc1Cl                                                                             :     11.9208:      9.7500:     13.4165:     -3.6665:      1.0784:     YES     : 296
-:Clc1cc(NC(=O)N(C)OC)ccc1Br                                                                    :     18.2341:     24.3700:     23.5797:      0.7903:      3.0873:     YES     : 314
-:Clc2ccccc2C(c1ccc(Cl)cc1)C(Cl)(Cl)Cl                                                          :     19.5804:     25.5600:     25.7470:     -0.1870:      0.1205:     YES     : 317
-:CCOP(=S)(OCC)Oc1ncn(n1)c2ccccc2                                                               :     20.1276:     28.2300:     26.6277:      1.6023:      1.1709:     YES     : 319
-:S=P(OCC)(Oc1ccc(cc1)[N+]([O-])=O)c2ccccc2                                                     :     21.4440:     30.0600:     28.7469:      1.3131:      0.1509:     YES     : 322
-:CN(C)C2=NC(=O)N(C1CCCCC1)C(=O)N2C                                                             :     20.6045:     30.1400:     27.3956:      2.7444:      3.1949:     YES     : 323
-:c1cc(ccc1)c2ccccc2                                                                            :     12.0005:      9.0000:     13.5447:     -4.5447:      0.0636:     YES     : 325
-:Cl[C@@H]1[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@H](Cl)[C@@H]1Cl                                       :     16.1857:     17.4800:     20.2822:     -2.8022:      2.1167:     YES     : 327
-:ClC2=C(Cl)C3(Cl)C1C=CC(Cl)C1C2(Cl)C3(Cl)Cl                                                    :     16.2611:     18.4900:     20.4035:     -1.9135:      3.2501:     YES     : 330
-:COP(=S)(OC)SCC(=O)N(C)C=O                                                                     :     16.0860:     21.4200:     20.1217:      1.2983:      0.1173:     YES     : 332
-:Cc2ccc(/N=C/N(C)/C=N/c1ccc(C)cc1C)c(C)c2                                                      :     18.5587:     30.2900:     24.1022:      6.1878:     14.2493:     NO      : 341
-:CCC\C(=N\OCC)C=1C(=O)CC(CC=1O)C2CCCSC2                                                        :     22.0801:     33.0500:     29.7710:      3.2790:      9.2436:     NO      : 343
-:Clc1c(OC)c(Cl)c(Cl)c(Cl)c1Cl                                                                  :     13.0638:     15.1900:     15.2566:     -0.0666:      0.0777:     YES     : 345
-:n1c3ccccc3nc1c2ccco2                                                                          :     14.3726:     22.1000:     17.3633:      4.7367:      9.0917:     NO      : 357
-:O=C(c1ccc(Br)cc1)c2ccc(Br)cc2                                                                 :     15.6035:     25.3000:     19.3448:      5.9552:     12.0772:     NO      : 359
-:CC1CS\C(=N/P(=O)(OCC)OCC)S1                                                                   :     16.7035:     25.2900:     21.1157:      4.1743:     10.1443:     NO      : 360
-:Cc1cc(ccc1S(=O)(C)=O)OP(=S)(OC)OC                                                             :     20.9744:     28.5500:     27.9911:      0.5589:      2.1322:     YES     : 365
-:BrC2CC(Cn1cncn1)(OC2)c3ccc(Cl)cc3Cl                                                           :     20.3110:     29.9000:     26.9230:      2.9770:      7.1904:     NO      : 367
#:Clc1nc(NCC)nc(NCC)n1                                                                          :     15.2077:     17.8500:     18.7077:     -0.8577:      2.1167:     YES     : 2
#:COP(=S)(NCC)OC(\C)=C/C(=O)OC(C)C                                                              :     14.2783:     17.9700:     17.2115:      0.7585:      2.2758:     YES     : 3
#:Clc1cc(Cl)ccc1OP(=S)(OCC)OCC                                                                  :     17.6629:     18.8000:     22.6601:     -3.8601:      2.1012:     YES     : 4
#:Clc2nc(NC1CC1)nc(NC(C)C)n2                                                                    :     16.8705:     20.1800:     21.3844:     -1.2044:      2.1845:     YES     : 6
#:O=C2c1ccccc1C(=O)c3ccccc23                                                                    :     16.4947:     21.4900:     20.7795:      0.7105:      2.1167:     YES     : 10
#:ClC(Cl)C(=O)N(CC=C)CC=C                                                                       :     10.3831:      9.7400:     10.9411:     -1.2011:      0.1127:     YES     : 13
#:CSc1nc(NC(C)C)nc(NC(C)C)n1                                                                    :     14.7594:     20.1300:     17.9861:      2.1439:      3.1516:     YES     : 19
#:CCSCSP(=S)(OCC)OCC                                                                            :     10.4478:     15.4600:     11.0453:      4.4147:      2.0858:     YES     : 21
#:Nc1nc(NC(C)C)nc(Cl)n1                                                                         :     13.7140:     16.7600:     16.3032:      0.4568:      0.1445:     YES     : 23
#:ClC2=C(Cl)[C@]3(Cl)[C@H]1C[C@@H](Cl)[C@H](Cl)[C@H]1[C@@]2(Cl)C3(Cl)Cl                         :     20.9054:     23.2900:     27.8799:     -4.5899:      5.2580:     YES     : 30
#:O=C(OCC)C(SP(=S)(OC)OC)c1ccccc1                                                               :     17.4772:     23.3000:     22.3612:      0.9388:      1.1277:     YES     : 31
#:Clc1cc(Cl)ccc1OP(=S)(OCC)SCCC                                                                 :     20.0476:     24.0400:     26.4991:     -2.4591:      2.1141:     YES     : 33
#:Clc1cc(cc(Cl)c1)N2C(=O)C3(C)CC3(C)C2=O                                                        :     20.8377:     24.3600:     27.7709:     -3.4109:      2.2164:     YES     : 36
#:O=C1SC(=NN1CSP(=S)(OC)OC)OC                                                                   :     15.5937:     24.4900:     19.3291:      5.1609:      4.1662:     YES     : 37
#:Clc2cc(Cl)ccc2Oc1ccc(OC(C)C(=O)OC)cc1                                                         :     22.0383:     28.0800:     29.7037:     -1.6237:      0.1597:     YES     : 43
#:Cl\C(Cl)=C/[C@@H]3[C@@H](C(=O)OCc2cccc(Oc1ccccc1)c2)C3(C)C                                    :     20.2543:     31.6800:     26.8317:      4.8483:      4.3273:     YES     : 54
#:Cl\C=C(\Cl)CSC(=O)N(C(C)C)C(C)C                                                               :      9.6830:     15.2900:      9.8141:      5.4759:      4.2235:     YES     : 64
#:Clc1cc(NC(=O)OC(C)C)ccc1                                                                      :     16.5755:     15.4900:     20.9097:     -5.4197:      0.0868:     YES     : 66
#:CC(C)(C)SCSP(=S)(OCC)OCC                                                                      :     10.0575:     16.8300:     10.4169:      6.4131:      1.1134:     YES     : 69
#:Clc1nc(NC(C)C)nc(NC(C)C)n1                                                                    :     16.4663:     17.6700:     20.7338:     -3.0638:      0.1544:     YES     : 71
#:S=P(Oc1ccc(cc1)C#N)(OC)OC                                                                     :     16.2346:     18.7300:     20.3609:     -1.6309:      0.1819:     YES     : 74
#:Clc1cc(Cl)c(Cl)nc1OP(=S)(OC)OC                                                                :     18.0320:     19.3800:     23.2544:     -3.8744:      2.1292:     YES     : 75
#:ClCC(=O)N(CCOC)c1c(C)cccc1C                                                                   :     14.7395:     19.8000:     17.9541:      1.8459:      1.0945:     YES     : 77
#:ClCC(=O)N(COC)c1c(cccc1CC)CC                                                                  :     15.7778:     20.0300:     19.6254:      0.4046:      1.1121:     YES     : 78
#:CCCOP(=S)(OP(=S)(OCCC)OCCC)OCCC                                                               :     18.1820:     20.6200:     23.4958:     -2.8758:      0.1673:     YES     : 81
#:ClC1=C(Cl)[C@@]3(Cl)C(Cl)(Cl)[C@]1(Cl)[C@@H]2[C@@H]4O[C@]4(Cl)[C@H](Cl)[C@H]23                :     21.3194:     21.6300:     28.5464:     -6.9164:     13.2527:     NO      : 83
#:Clc1cc(ccc1OP(=O)(NC)OC)C(C)(C)C                                                              :     19.5776:     22.9300:     25.7423:     -2.8123:      2.1364:     YES     : 89
#:ClC2=C(Cl)[C@]3(Cl)[C@H]1C[C@H](Cl)[C@H](Cl)[C@H]1[C@@]2(Cl)C3(Cl)Cl                          :     21.3951:     23.5500:     28.6683:     -5.1183:      5.2599:     YES     : 91
#:O=P(OC)(OC)OC(\C)=C\C(=O)OC(C)c1ccccc1                                                        :     25.6534:     23.9400:     35.5233:    -11.5833:      2.2712:     YES     : 94
#:Clc1cc(C(=C\Cl)\OP(=O)(OOC)OOC)c(Cl)cc1Cl                                                     :     21.4547:     24.3600:     28.7642:     -4.4042:     10.1982:     NO      : 96
#:OC(CCCC)(Cn1cncn1)c2ccc(Cl)cc2Cl                                                              :     20.9665:     24.9200:     27.9783:     -3.0583:      0.1971:     YES     : 100
#:O[C@H]([C@H](Cc1ccc(Cl)cc1)n2cncn2)C(C)(C)C                                                   :     15.9732:     25.2100:     19.9401:      5.2699:      2.1761:     YES     : 102
#:OC(c1ccc(Cl)cc1)(c2ccc(Cl)cc2)C(=O)OC(C)C                                                     :     18.7936:     25.8500:     24.4803:      1.3697:      0.1433:     YES     : 105
#:Clc1ccc(cc1Cl)N(C(=O)c2ccccc2)[C@@H](C)C(=O)OCC                                               :     22.6066:     29.4000:     30.6185:     -1.2185:      0.1919:     YES     : 118
#:COP(=S)(OC)O\C=C(/C)C(=O)OC                                                                   :      9.3273:     11.8600:      9.2414:      2.6186:      4.1923:     YES     : 129
#:Cl/C(Cl)=C(/Cl)CSC(=O)N(C(C)C)C(C)C                                                           :     11.1414:     17.1200:     12.1618:      4.9582:      8.2045:     NO      : 135
#:CSc1nc(NCC)nc(NC(C)C)n1                                                                       :     14.2891:     20.1100:     17.2290:      2.8810:      4.1285:     YES     : 143
#:O=[N+]([O-])c1ccc(cc1Cl)OP(=S)(OC)OC                                                          :     20.8337:     22.8600:     27.7644:     -4.9044:      1.1142:     YES     : 153
#:O=C2CC(OC(=O)C1C(/C=C(\C)C)C1(C)C)C(C)=C2CC#C                                                 :     21.4031:     23.1100:     28.6811:     -5.5711:      7.3309:     NO      : 154
#:CCOP(=S)(OCC)SCC(=O)N(C)C(=O)OCC                                                              :     16.1866:     23.4600:     20.2835:      3.1765:      0.1460:     YES     : 156
#:FC(F)C(F)(F)OCC(Cn1cncn1)c2ccc(Cl)cc2Cl                                                       :     14.9465:     23.3500:     18.2873:      5.0627:      3.2526:     YES     : 157
#:Clc2cccc(F)c2CN(CC)c1c(cc(cc1[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O                               :     22.1018:     24.1000:     29.8059:     -5.7059:      1.2565:     YES     : 158
#:CC(C)(C)C(O)C(Oc1ccc(Cl)cc1)n2cncn2                                                           :     21.0807:     24.2200:     28.1621:     -3.9421:      1.1668:     YES     : 159
#:C[Si](Cn1cncn1)(c2ccc(F)cc2)c3ccc(F)cc3                                                       :     20.6721:     26.1900:     27.5043:     -1.3143:      1.2373:     YES     : 163
#:CC(C)(C)c1ccc(cc1)CCOc3ncnc2ccccc23                                                           :     23.7092:     28.9700:     32.3935:     -3.4235:      7.1418:     NO      : 167
#:CC(C)(C)N2N=CC(SCc1ccc(cc1)C(C)(C)C)=C(Cl)C2=O                                                :     19.9629:     31.8600:     26.3627:      5.4973:      4.2283:     YES     : 174
#:Clc2cc(ccc2Oc1cc(C(=O)OCC(=O)OCC)c(cc1)[N+]([O-])=O)C(F)(F)F                                  :     18.9978:     32.0100:     24.8091:      7.2009:      0.2619:     YES     : 175
#:CC(C)COP(=O)(OCC(C)C)OCC(C)C                                                                  :     12.9734:     11.6500:     15.1109:     -3.4609:      0.1211:     YES     : 184
#:Nc1c(Cl)c(C)cc(Cl)c1Cl                                                                        :     13.0551:     14.2200:     15.2424:     -1.0224:      0.0725:     YES     : 189
#:COc1nc(NCC)nc(NCC)n1                                                                          :     15.4320:     16.6900:     19.0688:     -2.3788:      3.1179:     YES     : 194
#:COc1nc(NCC)nc(NC(C)C)n1                                                                       :     16.2203:     16.7000:     20.3378:     -3.6378:      2.1324:     YES     : 195
#:Clc1nc(NCC)nc(n1)N(CC)CC                                                                      :     16.1033:     17.5300:     20.1495:     -2.6195:      2.1340:     YES     : 197
#:O=[N+]([O-])c1cc(cc(c1)C(=O)OC(C)C)C(=O)OC(C)C                                                :     18.8131:     21.6900:     24.5117:     -2.8217:      1.1551:     YES     : 219
#:CC(C)NP(=O)(OCC)Oc1ccccc1C(=O)OC(C)C                                                          :     16.4044:     22.0400:     20.6342:      1.4058:      3.1324:     YES     : 221
#:Clc1cc(ccc1OP(=S)(OC)OC)[N+]([O-])=O                                                          :     19.3667:     22.4400:     25.4030:     -2.9630:      2.1148:     YES     : 224
#:S=P(N)(Oc1ccccc1C(=O)OC(C)C)OC                                                                :     15.5848:     22.8700:     19.3147:      3.5553:      1.1308:     YES     : 226
#:Clc1cc(Cl)ccc1C(/OP(=O)(OCC)OCC)=C\Br                                                         :     18.3055:     24.6200:     23.6946:      0.9254:      7.1736:     NO      : 232
#:OC(Cn1cncn1)(c2ccccc2F)c3ccc(F)cc3                                                            :     22.3388:     25.3100:     30.1874:     -4.8774:      3.2104:     YES     : 236
#:O=C(OCc2cc(Cc1ccccc1)oc2)[C@@H]3[C@H](/C=C(\C)C)C3(C)C                                        :     17.4238:     27.2600:     22.2753:      4.9847:     12.3132:     NO      : 241
#:O=C(OCC#C)[C@@H](C)Oc1ccc(cc1)Oc2ncc(Cl)cc2F                                                  :     18.0440:     27.7400:     23.2736:      4.4664:      4.1895:     YES     : 244
#:[O-][N+](=O)c1ccc(OP(=O)(OC)OC)cc1                                                            :     18.1148:     19.8300:     23.3876:     -3.5576:      0.1052:     YES     : 256
#:COc1nc(NCC)nc(N[C@H](C)CC)n1                                                                  :     17.7169:     18.3600:     22.7471:     -4.3871:      2.1458:     YES     : 263
#:O=C(Oc1cc(C)c(c(C)c1)N(C)C)NC                                                                 :     18.5788:     18.8300:     24.1345:     -5.3045:      1.1033:     YES     : 264
#:Cc1cc(ccc1SC)OP(=S)(OC)OC                                                                     :     14.3413:     21.5300:     17.3129:      4.2171:      1.1134:     YES     : 270
#:[O-][N+](=O)c1ccc(OP(=O)(OCC)OCC)cc1                                                          :     18.5370:     21.5700:     24.0673:     -2.4973:      0.1106:     YES     : 271
#:S=P(Oc1ccc(cc1)[N+]([O-])=O)(OCC)OCC                                                          :     18.8700:     22.3200:     24.6033:     -2.2833:      0.1253:     YES     : 273
#:CCN(CC)C(=O)C(C)Oc2cccc1ccccc12                                                               :     18.9713:     24.8400:     24.7664:      0.0736:      2.1236:     YES     : 277
#:CCCCN(CCCC)SN(C)C(=O)Oc1cccc2CC(C)(C)Oc12                                                     :     22.4712:     28.7000:     30.4005:     -1.7005:      5.1993:     YES     : 287
#:Cl[C@@]53[C@@]1(Cl)[C@@]4(Cl)[C@@]2(Cl)[C@]1(Cl)C(Cl)(Cl)[C@]5(Cl)[C@]2(Cl)[C@]3(Cl)C4(Cl)Cl~~:     28.5165:     28.7200:     40.1323:    -11.4123:     24.3049:     NO      : 288
#:CCOP(=S)(OCC)OC=1C=CC(=O)N(N=1)c2ccccc2                                                       :     21.8831:     30.1700:     29.4539:      0.7161:      5.1994:     YES     : 291
#:O=P(OC)(OC)OC(/C)=C/C(=O)OC                                                                   :     10.5038:     11.2300:     11.1353:      0.0947:      3.2539:     YES     : 297
#:CCCSP(=O)(SCCC)OCC                                                                            :     13.1812:     14.4000:     15.4455:     -1.0455:      0.0980:     YES     : 299
#:CSc1nc(NCC)nc(NC(C)(C)C)n1                                                                    :     14.7666:     20.6100:     17.9977:      2.6123:      4.1427:     YES     : 306
#:Clc2cc(OP(=S)(OC)c1ccccc1)c(Cl)cc2Br                                                          :     20.1884:     30.1900:     26.7257:      3.4643:      3.1290:     YES     : 321
#:CCOP(=S)(OCC)SCN1N=Nc2ccccc2C1=O                                                              :     22.4324:     32.0100:     30.3381:      1.6719:      4.2137:     YES     : 324
#:O=C1C(=NN=C(SC)N1N)C(C)(C)C                                                                   :     16.0963:     20.3300:     20.1382:      0.1918:      1.2138:     YES     : 331
#:O=C2CC(OC(=O)[C@@H]1[C@@H](/C=C(\C)C)C1(C)C)C(C)=C2CC=C                                       :     17.5730:     22.2900:     22.5154:     -0.2254:      6.3287:     NO      : 333
#:Clc2ccccc2/C(=C(/Cl)Cl)c1ccc(Cl)cc1                                                           :     16.0978:     22.6400:     20.1406:      2.4994:      7.1619:     NO      : 334
#:OC(c1ccc(Cl)cc1)(c2ccc(Cl)cc2)C(=O)OCC                                                        :     17.0620:     25.9000:     21.6927:      4.2073:      0.1276:     YES     : 336
#:OC(\C(=C/c1ccc(Cl)cc1Cl)n2cncn2)C(C)(C)C                                                      :     21.2993:     27.0300:     28.5140:     -1.4840:      5.2777:     YES     : 338
#:COc1c(cc(c(C)c1[N+]([O-])=O)[N+]([O-])=O)C(C)(C)C                                             :     17.6098:     18.6200:     22.5746:     -3.9546:      1.1411:     YES     : 349
#:CCCN(CCC)C(=O)SCc1ccccc1                                                                      :     14.0942:     19.5100:     16.9152:      2.5948:      2.0967:     YES     : 350
#:Clc1ccc(NC(=O)C(C)(C)CCC)cc1                                                                  :     18.7851:     20.0200:     24.4667:     -4.4467:      0.1076:     YES     : 352
#:ClC2=C(Cl)[C@@]3(Cl)C1C(C(Cl)OC1Cl)[C@]2(Cl)C3(Cl)Cl                                          :     22.5388:     20.5500:     30.5093:     -9.9593:      5.2585:     YES     : 353
#:Clc1cc(OP(=S)(CC)OCC)c(Cl)cc1Cl                                                               :     18.0316:     21.1000:     23.2536:     -2.1536:      0.1149:     YES     : 354
#:Clc1c(C(=O)OC)c(Cl)c(Cl)c(C(=O)OC)c1Cl                                                        :     15.7963:     21.2500:     19.6553:      1.5947:      0.1202:     YES     : 355
#:ClC2=C(Cl)[C@@]3(Cl)[C@@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H]1[C@]2(Cl)C3(Cl)Cl                :     22.9929:     23.6200:     31.2404:     -7.6204:      6.2694:     NO      : 358
#:Clc2cc(c1cc(Cl)c(Cl)cc1Cl)c(Cl)cc2Cl                                                          :     19.8667:     25.6400:     26.2078:     -0.5678:      0.1241:     YES     : 361
#:OC(C(Cc1ccc(Cl)cc1Cl)n2cncn2)C(C)(C)C                                                         :     18.4082:     25.9500:     23.8600:      2.0900:      1.2045:     YES     : 362
#:O=P(Oc1ccccc1)(Oc2ccccc2)Oc3ccccc3                                                            :     20.7196:     28.6500:     27.5808:      1.0692:      3.1517:     YES     : 366
