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) =23

Correlation Intensity Index (CII) has been involved
for the Monte Carlo optimization, CII-weight = 0.5000)
CII style is 0

CORRELATION BALANCE is used

Sk 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%) =100

Defect of Split = 0.0652

Intercept (c0) and slope (c1) calculated for each set individually:
Training set   : c0=   0.97711 c1=   0.75513
InvTraining set: c0=   1.53699 c1=   0.66542
Calibration set: c0=   1.04115 c1=   0.76506

Slope and intesept calculated with training set give the model:

Endpoint =   0.9771061 ( 0.0323338) +    0.7551307 ( 0.0076028) * 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=  2.1 Max=  7.8 Middle=  4.9

n           =      48
r2          =    0.9537
r02         =    0.9526
rr02        =    0.9536
(r2-r02)/r2 =    0.0000 should be < 0.1 [1]
(r2-rr02)/r2=    0.0000 should be < 0.1 [1]
k           =    0.9722 should be 0.85 <  k < 1.15 [1]
kk          =    1.0247 should be 0.85 < kk < 1.15 [1]
Rm2(test)   =    0.9218 should be > 0.5 [2]

n           =      48
r2          =    0.9537
r02         =    0.9536
rr02        =    0.9526
(r2-r02)/r2 =    0.0000 should be < 0.1 [1]
(r2-rr02)/r2=    0.0000 should be < 0.1 [1]
k           =    1.0247 should be 0.85 <  k < 1.15 [1]
kk          =    0.9722 should be 0.85 < kk < 1.15 [1]
R*m2(test)  =    0.9426 should be > 0.5 [2]

Average Rm2 = 0.9322 should be larger 0.5 [3]
Delta Rm2 = 0.0208 should be lower 0.2 [3]

        :  n :  R2   :  CCC  :  IIC  :  CII  :  Q2   :  Q2F1 :  Q2F2 :  Q2F3 : <Rm2> :  RMSE  :    MAE :  F     
ActivTRN:  46: 0.7730: 0.8720: 0.6763: 0.8613: 0.7557:       :       :       :       :   0.554:   0.417:      150
Pass TRN:  47: 0.7739: 0.8656: 0.4427: 0.8578: 0.7570:       :       :       :       :   0.545:   0.442:      154
Calib   :  48: 0.9537: 0.9724: 0.8770: 0.9636: 0.9505: 0.9471: 0.9465: 0.9300: 0.9322:   0.292:   0.228:      948

Training set is indicated by    +;
Invisisble training set is indicated by -;
Calibration set is 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 2 x Average Defect SMILES =       0.0621
 :SMILES                                                    :   DCW(1,15):        Expr:        Calc:DefectSMILES: Dom.Applic.:   Expr-Calc:Blk/All: ID 
+:[jap][24h]Clc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl                    :     5.82789:      4.8200:      5.3779:      0.0217: Non-outlier:     -0.5579:  0/ 24: 118-74-1
+:[jap][24h]Cc1ccccc1[N+](=O)[O-]                           :     3.55190:      3.6300:      3.6593:      0.0286: Non-outlier:     -0.0293:  0/ 17: 88-72-2
+:[jap][24h]Cc1ccc(cc1)[N+](=O)[O-]                         :     3.56754:      3.4500:      3.6711:      0.0300: Non-outlier:     -0.2211:  0/ 19: 99-99-0
+:[jap][24h]O=[N+]([O-])c1ccc(N)cc1                         :     3.27506:      3.0400:      3.4502:      0.0302: Non-outlier:     -0.4102:  0/ 19: 100-01-6
+:[che][24h]Nc1cc(Cl)c(Cl)cc1                               :     3.35495:      4.0400:      3.5105:      0.0193: Non-outlier:      0.5295:  0/ 17: 95-76-1
+:[che][24h]O=[N+]([O-])c1ccccc1[N+]([O-])=O                :     4.26097:      4.0400:      4.1947:      0.0429: Non-outlier:     -0.1547:  0/ 22: 528-29-0
+:[che][24h]O=C(OC)N(OC)c3ccccc3COc1ccn(n1)c2ccc(Cl)cc2     :     8.82418:      7.7400:      7.6405:      0.0820: Outlier    :      0.0995:  0/ 44: 175013-18-0
+:[che][24h]O=C(OC)/C(=N\OC)c2ccccc2COc1ccccc1C             :     6.38309:      5.7100:      5.7972:      0.0569: Non-outlier:     -0.0872:  0/ 37: 143390-89-0
+:[che][24h]Clc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl                    :     5.74786:      4.8200:      5.3175:      0.0227: Non-outlier:     -0.4975:  0/ 24: 118-74-1
+:[jap][48h]Clc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl                    :     5.98124:      4.8900:      5.4937:      0.0244: Non-outlier:     -0.6037:  0/ 24: 118-74-1
+:[jap][48h]Cc1ccccc1[N+](=O)[O-]                           :     3.70525:      3.6300:      3.7751:      0.0313: Non-outlier:     -0.1451:  0/ 17: 88-72-2
+:[jap][48h]O=C(OC)/C(=N\OC)c2ccccc2COc1ccccc1C             :     6.61647:      6.1100:      5.9734:      0.0586: Non-outlier:      0.1366:  0/ 37: 143390-89-0
+:[che][48h]O=[N+]([O-])c1ccc(O)cc1                         :     3.45531:      3.9500:      3.5863:      0.0332: Non-outlier:      0.3637:  0/ 19: 100-02-7
+:[che][48h]O=[N+]([O-])c1ccccc1N                           :     3.33275:      3.2200:      3.4938:      0.0325: Non-outlier:     -0.2738:  0/ 17: 88-74-4
+:[che][48h]Clc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl                    :     5.90121:      4.8900:      5.4333:      0.0254: Non-outlier:     -0.5433:  0/ 24: 118-74-1
+:[jap][72h]Clc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl                    :     6.16046:      4.9100:      5.6291:      0.0205: Non-outlier:     -0.7191:  0/ 24: 118-74-1
+:[jap][72h]Clc1cc(Cl)c(N)cc1                               :     3.76756:      4.0100:      3.8221:      0.0170: Non-outlier:      0.1879:  0/ 17: 554-00-7
+:[jap][72h]Nc1cc(Cl)c(Cl)cc1                               :     3.76756:      4.6700:      3.8221:      0.0170: Non-outlier:      0.8479:  0/ 17: 95-76-1
+:[jap][72h]Cc1ccc(cc1)[N+](=O)[O-]                         :     3.90011:      3.4800:      3.9222:      0.0288: Non-outlier:     -0.4422:  0/ 19: 99-99-0
+:[jap][72h]O=[N+]([O-])c1ccc(N)cc1                         :     3.60763:      3.1000:      3.7013:      0.0290: Non-outlier:     -0.6013:  0/ 19: 100-01-6
+:[che][72h]O=[N+]([O-])c1ccccc1[N+]([O-])=O                :     4.59354:      4.6700:      4.4458:      0.0416: Non-outlier:      0.2242:  0/ 22: 528-29-0
+:[che][72h]O=[N+]([O-])c1cc(ccc1Cl)[N+]([O-])=O            :     5.17707:      5.8800:      4.8865:      0.0435: Non-outlier:      0.9935:  0/ 25: 97-00-7
+:[che][72h]O=C(OC)/C(=C\OC)c3ccccc3Oc2cc(Oc1ccccc1C#N)ncn2~:     6.62523:      5.9600:      5.9800:      0.0955: Outlier    :     -0.0200:  0/ 49: 131860-33-8
+:[jap][96h]Clc1cc(Cl)c(N)cc1                               :     3.86423:      4.1000:      3.8951:      0.0156: Non-outlier:      0.2049:  0/ 17: 554-00-7
+:[jap][96h]Nc1cc(Cl)c(Cl)cc1                               :     3.86423:      4.7500:      3.8951:      0.0156: Non-outlier:      0.8549:  0/ 17: 95-76-1
+:[jap][96h]Cc1ccccc1[N+](=O)[O-]                           :     3.98114:      3.7500:      3.9834:      0.0259: Non-outlier:     -0.2334:  0/ 17: 88-72-2
+:[jap][96h]O=[N+]([O-])c1ccccc1N                           :     3.68867:      3.2800:      3.7625:      0.0262: Non-outlier:     -0.4825:  0/ 17: 88-74-4
+:[jap][96h]O=[N+]([O-])c1ccc(N)cc1                         :     3.70431:      3.1400:      3.7743:      0.0276: Non-outlier:     -0.6343:  0/ 19: 100-01-6
+:[jap][96h]O=[N+]([O-])c1cc(ccc1Cl)[N+]([O-])=O            :     5.35377:      6.6100:      5.0199:      0.0411: Non-outlier:      1.5901:  0/ 25: 97-00-7
+:[che][96h]Clc1cc(Cl)c(N)cc1                               :     3.78420:      4.1000:      3.8347:      0.0166: Non-outlier:      0.2653:  0/ 17: 554-00-7
+:[che][96h]O=[N+]([O-])c1ccc(N)cc1                         :     3.62428:      3.1400:      3.7139:      0.0286: Non-outlier:     -0.5739:  0/ 19: 100-01-6
+:[che][96h]O=[N+]([O-])c1cc(ccc1Cl)[N+]([O-])=O            :     5.27374:      6.6100:      4.9595:      0.0421: Non-outlier:      1.6505:  0/ 25: 97-00-7
+:[che][96h]O=C(OC)/C(=N\OC)c2ccccc2COc1ccccc1C             :     6.81233:      6.1900:      6.1213:      0.0543: Non-outlier:      0.0687:  0/ 37: 143390-89-0
+:[che][96h]Clc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl                    :     6.17710:      4.9400:      5.6416:      0.0201: Non-outlier:     -0.7016:  0/ 24: 118-74-1
+:[jap][12h]CC(C)(C)c1ccc(O)cc1                             :     3.14955:      4.0330:      3.3554:      0.0202: Non-outlier:      0.6776:  0/ 21: 98-54-4
+:[jap][12h]Clc1ccccc1                                      :     2.84419:      3.2000:      3.1248:      0.0121: Non-outlier:      0.0752:  0/ 11: 108-90-7
+:[jap][12h]Clc1ccccc1Cl                                    :     3.41206:      3.7900:      3.5537:      0.0125: Non-outlier:      0.2363:  0/ 12: 95-50-1
+:[jap][12h]Clc1cc(Cl)c(N)cc1                               :     3.35325:      3.7300:      3.5092:      0.0165: Non-outlier:      0.2208:  0/ 17: 554-00-7
+:[jap][12h][O-][N+](=O)c1ccccc1                            :     3.26779:      3.2900:      3.4447:      0.0259: Non-outlier:     -0.1547:  0/ 16: 98-95-3
+:[jap][12h]O=[N+]([O-])c1ccc(CCl)cc1                       :     4.05368:      4.3200:      4.0382:      0.0287: Non-outlier:      0.2818:  0/ 20: 100-14-1
+:[jap][12h]Oc1ccccc1OC                                     :     2.51231:      2.6500:      2.8742:      0.0135: Non-outlier:     -0.2242:  0/ 13: 90-05-1
+:[jap][12h]Oc1cccc(O)c1                                    :     2.32558:      2.0700:      2.7332:      0.0139: Non-outlier:     -0.6632:  0/ 14: 108-46-3
+:[jap][12h]O=[N+]([O-])c1ccccc1[N+]([O-])=O                :     4.25927:      4.0500:      4.1934:      0.0402: Non-outlier:     -0.1434:  0/ 22: 528-29-0
+:[jap][12h]O=[N+]([O-])c1cccc(c1)[N+]([O-])=O              :     4.27491:      4.0200:      4.2052:      0.0416: Non-outlier:     -0.1852:  0/ 24: 99-65-0
+:[jap][12h]Cc1ccc(cc1[N+](=O)[O-])[N+]([O-])=O             :     4.47728:      4.0600:      4.3580:      0.0425: Non-outlier:     -0.2980:  0/ 25: 121-14-2
+:[jap][12h]O=[N+]([O-])c1cc(ccc1O)[N+]([O-])=O             :     4.29172:      4.3100:      4.2179:      0.0420: Non-outlier:      0.0921:  0/ 25: 51-28-5
-:[jap][24h]Clc1cc(Cl)c(N)cc1                               :     3.43498:      3.8100:      3.5710:      0.0183: Non-outlier:      0.2390:  0/ 17: 554-00-7
-:[jap][24h]Nc1cc(Cl)c(Cl)cc1                               :     3.43498:      4.0400:      3.5710:      0.0183: Non-outlier:      0.4690:  0/ 17: 95-76-1
-:[jap][24h]Clc1cc(Cl)cc(Cl)c1N                             :     4.00286:      4.3400:      3.9998:      0.0187: Non-outlier:      0.3402:  0/ 18: 634-93-5
-:[jap][24h]O=C(OC)/C(=N\OC)c2ccccc2COc1ccccc1C             :     6.46311:      5.7100:      5.8576:      0.0559: Non-outlier:     -0.1476:  0/ 37: 143390-89-0
-:[che][24h]Clc1cc(Cl)c(Cl)cc1                              :     4.01293:      4.7400:      4.0074:      0.0185: Non-outlier:      0.7326:  0/ 17: 120-82-1
-:[che][24h]O=[N+]([O-])c1ccc(O)cc1                         :     3.30195:      3.9300:      3.4705:      0.0305: Non-outlier:      0.4595:  0/ 19: 100-02-7
-:[che][24h]Clc1cc(Cl)cc(Cl)c1N                             :     3.92283:      4.3400:      3.9394:      0.0197: Non-outlier:      0.4006:  0/ 18: 634-93-5
-:[jap][48h]Clc1cc(Cl)c(N)cc1                               :     3.58834:      3.9300:      3.6868:      0.0210: Non-outlier:      0.2432:  0/ 17: 554-00-7
-:[jap][48h]O=[N+]([O-])c1ccccc1[N+]([O-])=O                :     4.49436:      4.2800:      4.3709:      0.0446: Non-outlier:     -0.0909:  0/ 22: 528-29-0
-:[jap][48h]O=[N+]([O-])c1cc(ccc1Cl)[N+]([O-])=O            :     5.07788:      5.7500:      4.8116:      0.0464: Non-outlier:      0.9384:  0/ 25: 97-00-7
-:[jap][48h]O=C(OC)N(OC)c3ccccc3COc1ccn(n1)c2ccc(Cl)cc2     :     9.05756:      7.7900:      7.8168:      0.0837: Outlier    :     -0.0268:  0/ 44: 175013-18-0
-:[che][48h]Cc1ccc(cc1)[N+](=O)[O-]                         :     3.64087:      3.4700:      3.7264:      0.0337: Non-outlier:     -0.2564:  0/ 19: 99-99-0
-:[che][48h]O=[N+]([O-])c1ccccc1[N+]([O-])=O                :     4.41433:      4.2800:      4.3105:      0.0456: Non-outlier:     -0.0305:  0/ 22: 528-29-0
-:[che][48h]O=[N+]([O-])c1cc(ccc1Cl)[N+]([O-])=O            :     4.99785:      5.7500:      4.7511:      0.0474: Non-outlier:      0.9989:  0/ 25: 97-00-7
-:[che][48h]O=C(OC)/C(=C\OC)c3ccccc3Oc2cc(Oc1ccccc1C#N)ncn2~:     6.44602:      5.9500:      5.8447:      0.0994: Outlier    :      0.1053:  0/ 49: 131860-33-8
-:[jap][72h]Clc1cc(Cl)c(Cl)cc1                              :     4.42554:      4.8100:      4.3190:      0.0163: Non-outlier:      0.4910:  0/ 17: 120-82-1
-:[jap][72h]Cc1ccccc1[N+](=O)[O-]                           :     3.88447:      3.6600:      3.9104:      0.0273: Non-outlier:     -0.2504:  0/ 17: 88-72-2
-:[jap][72h]O=[N+]([O-])c1cc(ccc1Cl)[N+]([O-])=O            :     5.25709:      5.8800:      4.9469:      0.0425: Non-outlier:      0.9331:  0/ 25: 97-00-7
-:[jap][72h]O=C(OC)/C(=N\OC)c2ccccc2COc1ccccc1C             :     6.79569:      6.1800:      6.1087:      0.0547: Non-outlier:      0.0713:  0/ 37: 143390-89-0
-:[che][72h]Clc1cc(Cl)c(Cl)cc1                              :     4.34551:      4.8100:      4.2585:      0.0173: Non-outlier:      0.5515:  0/ 17: 120-82-1
-:[che][72h]Nc1cc(Cl)c(Cl)cc1                               :     3.68753:      4.6700:      3.7617:      0.0180: Non-outlier:      0.9083:  0/ 17: 95-76-1
-:[che][72h]Cc1ccccc1[N+](=O)[O-]                           :     3.80444:      3.6600:      3.8500:      0.0283: Non-outlier:     -0.1900:  0/ 17: 88-72-2
-:[che][72h]Cc1ccc(cc1)[N+](=O)[O-]                         :     3.82008:      3.4800:      3.8618:      0.0297: Non-outlier:     -0.3818:  0/ 19: 99-99-0
-:[che][72h]O=[N+]([O-])c1ccc(N)cc1                         :     3.52761:      3.1000:      3.6409:      0.0300: Non-outlier:     -0.5409:  0/ 19: 100-01-6
-:[che][72h]Clc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl                    :     6.08043:      4.9100:      5.5686:      0.0215: Non-outlier:     -0.6586:  0/ 24: 118-74-1
-:[che][72h]Clc1cc(Cl)cc(Cl)c1N                             :     4.25540:      4.3900:      4.1905:      0.0185: Non-outlier:      0.1995:  0/ 18: 634-93-5
-:[jap][96h]Clc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl                    :     6.25713:      4.9400:      5.7021:      0.0191: Non-outlier:     -0.7621:  0/ 24: 118-74-1
-:[jap][96h]Cc1ccc(cc1)[N+](=O)[O-]                         :     3.99679:      3.4900:      3.9952:      0.0274: Non-outlier:     -0.5052:  0/ 19: 99-99-0
-:[che][96h]Nc1cc(Cl)c(Cl)cc1                               :     3.78420:      4.7500:      3.8347:      0.0166: Non-outlier:      0.9153:  0/ 17: 95-76-1
-:[che][96h]Cc1ccc(cc1)[N+](=O)[O-]                         :     3.91676:      3.4900:      3.9348:      0.0283: Non-outlier:     -0.4448:  0/ 19: 99-99-0
-:[che][96h]O=[N+]([O-])c1ccccc1N                           :     3.60864:      3.2800:      3.7021:      0.0272: Non-outlier:     -0.4221:  0/ 17: 88-74-4
-:[che][96h]O=C(OC)/C(=C\OC)c3ccccc3Oc2cc(Oc1ccccc1C#N)ncn2~:     6.72191:      5.9700:      6.0530:      0.0941: Outlier    :     -0.0830:  0/ 49: 131860-33-8
-:[jap][12h]Clc1cccc(Br)c1Cl                                :     3.42771:      4.5600:      3.5655:      0.0139: Non-outlier:      0.9945:  1/ 15: 56961-77-4
-:[jap][12h]Clc1cccc(Cl)c1Br                                :     3.42771:      4.4800:      3.5655:      0.0139: Non-outlier:      0.9145:  1/ 15: 19393-92-1
-:[jap][12h]Fc1ccc(O)cc1                                    :     2.30876:      2.6900:      2.7205:      0.0135: Non-outlier:     -0.0305:  1/ 14: 371-41-5
-:[jap][12h]Oc1ccc(Br)cc1                                   :     2.30876:      3.6600:      2.7205:      0.0135: Non-outlier:      0.9395:  1/ 14: 106-41-2
-:[jap][12h]Cc1cc(Br)c(O)cc1                                :     2.52678:      3.7200:      2.8852:      0.0159: Non-outlier:      0.8348:  1/ 17: 6627-55-0
-:[jap][12h]Cc1ccccc1O                                      :     2.49549:      2.8400:      2.8615:      0.0130: Non-outlier:     -0.0215:  0/ 12: 95-48-7
-:[jap][12h]Cc1ccc(O)cc1                                    :     2.51114:      3.0600:      2.8733:      0.0144: Non-outlier:      0.1867:  0/ 14: 106-44-5
-:[jap][12h]O=[N+]([O-])c1ccc(CBr)cc1                       :     3.48580:      4.3800:      3.6093:      0.0283: Non-outlier:      0.7707:  1/ 20: 100-11-8
-:[jap][12h]O=[N+]([O-])c1ccc(O)cc1                         :     3.30024:      3.6600:      3.4692:      0.0277: Non-outlier:      0.1908:  0/ 19: 100-02-7
-:[jap][12h]Nc1cc(ccc1Cl)[N+]([O-])=O                       :     3.76121:      3.4700:      3.8173:      0.0289: Non-outlier:     -0.3473:  0/ 20: 6283-25-6
-:[jap][12h]CC(C)(c1ccc(O)cc1)c2ccc(O)cc2                   :     4.54080:      4.2000:      4.4060:      0.0431: Non-outlier:     -0.2060:  0/ 31: 80-05-7
-:[jap][12h]O=[N+]([O-])c1cc(ccc1Cl)[N+]([O-])=O            :     4.84279:      4.3400:      4.6340:      0.0420: Non-outlier:     -0.2940:  0/ 25: 97-00-7
-:[jap][12h]OC(=O)c1ccc(Br)cc1                              :     2.52741:      3.6300:      2.8856:      0.0188: Non-outlier:      0.7444:  1/ 19: 586-76-5
-:[jap][12h]Oc1ccc(Cl)cc1C(=O)O                             :     3.11210:      3.0100:      3.3271:      0.0198: Non-outlier:     -0.3171:  0/ 20: 321-14-2
-:[jap][12h]O=Cc1ccc(O)cc1                                  :     2.51176:      3.0800:      2.8738:      0.0174: Non-outlier:      0.2062:  0/ 16: 123-08-0
#:[jap][24h]CCCCCO                                          :     1.66071:      2.3200:      2.2312:      0.0093: Non-outlier:      0.0888:  0/  8: 71-41-0
#:[jap][24h]Clc1cc(Cl)c(Cl)cc1                              :     4.09296:      4.7400:      4.0678:      0.0175: Non-outlier:      0.6722:  0/ 17: 120-82-1
#:[jap][24h]O=[N+]([O-])c1ccc(O)cc1                         :     3.38198:      3.9300:      3.5309:      0.0295: Non-outlier:      0.3991:  0/ 19: 100-02-7
#:[jap][24h]O=[N+]([O-])c1ccccc1[N+]([O-])=O                :     4.34100:      4.0400:      4.2551:      0.0419: Non-outlier:     -0.2151:  0/ 22: 528-29-0
#:[jap][24h]O=C(OC)N(OC)c3ccccc3COc1ccn(n1)c2ccc(Cl)cc2     :     8.90421:      7.7400:      7.7009:      0.0810: Outlier    :      0.0391:  0/ 44: 175013-18-0
#:[che][24h]CCCCCO                                          :     1.58068:      2.3200:      2.1707:      0.0103: Non-outlier:      0.1493:  0/  8: 71-41-0
#:[che][24h]Cc1ccc(cc1)[N+](=O)[O-]                         :     3.48751:      3.4500:      3.6106:      0.0310: Non-outlier:     -0.1606:  0/ 19: 99-99-0
#:[jap][48h]Clc1cc(Cl)c(Cl)cc1                              :     4.24632:      4.7900:      4.1836:      0.0202: Non-outlier:      0.6064:  0/ 17: 120-82-1
#:[jap][48h]Nc1cc(Cl)ccc1                                   :     3.00482:      3.3600:      3.2461:      0.0191: Non-outlier:      0.1139:  0/ 14: 108-42-9
#:[jap][48h]Nc1cc(Cl)c(Cl)cc1                               :     3.58834:      4.2800:      3.6868:      0.0210: Non-outlier:      0.5932:  0/ 17: 95-76-1
#:[jap][48h]Clc1cc(Cl)cc(Cl)c1N                             :     4.15622:      4.3400:      4.1156:      0.0214: Non-outlier:      0.2244:  0/ 18: 634-93-5
#:[jap][48h]O=[N+]([O-])c1ccccc1N                           :     3.41278:      3.2200:      3.5542:      0.0315: Non-outlier:     -0.3342:  0/ 17: 88-74-4
#:[jap][48h]O=[N+]([O-])c1ccc(N)cc1                         :     3.42842:      3.0800:      3.5660:      0.0329: Non-outlier:     -0.4860:  0/ 19: 100-01-6
#:[jap][48h]O=C(OC)/C(=C\OC)c3ccccc3Oc2cc(Oc1ccccc1C#N)ncn2~:     6.52605:      5.9500:      5.9051:      0.0984: Outlier    :      0.0449:  0/ 49: 131860-33-8
#:[che][48h]Clc1cc(Cl)c(Cl)cc1                              :     4.16629:      4.7900:      4.1232:      0.0212: Non-outlier:      0.6668:  0/ 17: 120-82-1
#:[che][48h]Clc1cc(Cl)c(N)cc1                               :     3.50831:      3.9300:      3.6263:      0.0219: Non-outlier:      0.3037:  0/ 17: 554-00-7
#:[che][48h]O=[N+]([O-])c1ccc(N)cc1                         :     3.34839:      3.0800:      3.5056:      0.0339: Non-outlier:     -0.4256:  0/ 19: 100-01-6
#:[che][48h]O=C(OC)/C(=N\OC)c2ccccc2COc1ccccc1C             :     6.53644:      6.1100:      5.9130:      0.0596: Non-outlier:      0.1970:  0/ 37: 143390-89-0
#:[jap][72h]CCCCCO                                          :     1.99329:      2.3300:      2.4823:      0.0080: Non-outlier:     -0.1523:  0/  8: 71-41-0
#:[jap][72h]Clc1cc(Cl)cc(Cl)c1N                             :     4.33543:      4.3900:      4.2509:      0.0175: Non-outlier:      0.1391:  0/ 18: 634-93-5
#:[jap][72h]O=[N+]([O-])c1ccc(O)cc1                         :     3.71455:      3.9700:      3.7821:      0.0282: Non-outlier:      0.1879:  0/ 19: 100-02-7
#:[jap][72h]O=[N+]([O-])c1ccccc1[N+]([O-])=O                :     4.67357:      4.6700:      4.5063:      0.0406: Non-outlier:      0.1637:  0/ 22: 528-29-0
#:[che][72h]Clc1cc(Cl)c(N)cc1                               :     3.68753:      4.0100:      3.7617:      0.0180: Non-outlier:      0.2483:  0/ 17: 554-00-7
#:[che][72h]O=C(OC)N(OC)c3ccccc3COc1ccn(n1)c2ccc(Cl)cc2     :     9.15675:      7.8200:      7.8916:      0.0808: Outlier    :     -0.0716:  0/ 44: 175013-18-0
#:[che][72h]O=C(OC)/C(=N\OC)c2ccccc2COc1ccccc1C             :     6.71566:      6.1800:      6.0483:      0.0557: Non-outlier:      0.1317:  0/ 37: 143390-89-0
#:[jap][96h]CCCCCO                                          :     2.08996:      2.3500:      2.5553:      0.0066: Non-outlier:     -0.2053:  0/  8: 71-41-0
#:[jap][96h]Clc1cc(Cl)c(Cl)cc1                              :     4.52221:      4.8100:      4.3920:      0.0149: Non-outlier:      0.4180:  0/ 17: 120-82-1
#:[jap][96h]Nc1cc(Cl)ccc1                                   :     3.28071:      3.5100:      3.4545:      0.0138: Non-outlier:      0.0555:  0/ 14: 108-42-9
#:[jap][96h]Clc1cc(Cl)cc(Cl)c1N                             :     4.43211:      4.4400:      4.3239:      0.0161: Non-outlier:      0.1161:  0/ 18: 634-93-5
#:[jap][96h]O=[N+]([O-])c1ccc(O)cc1                         :     3.81123:      3.9900:      3.8551:      0.0268: Non-outlier:      0.1349:  0/ 19: 100-02-7
#:[jap][96h]O=C(OC)/C(=N\OC)c2ccccc2COc1ccccc1C             :     6.89236:      6.1900:      6.1817:      0.0533: Non-outlier:      0.0083:  0/ 37: 143390-89-0
#:[jap][96h]O=C(OC)/C(=C\OC)c3ccccc3Oc2cc(Oc1ccccc1C#N)ncn2~:     6.80194:      5.9700:      6.1135:      0.0931: Outlier    :     -0.1435:  0/ 49: 131860-33-8
#:[che][96h]CCCCCO                                          :     2.00993:      2.3500:      2.4949:      0.0076: Non-outlier:     -0.1449:  0/  8: 71-41-0
#:[che][96h]Clc1cc(Cl)c(Cl)cc1                              :     4.44218:      4.8100:      4.3315:      0.0159: Non-outlier:      0.4785:  0/ 17: 120-82-1
#:[che][96h]Nc1cc(Cl)ccc1                                   :     3.20068:      3.5100:      3.3940:      0.0148: Non-outlier:      0.1160:  0/ 14: 108-42-9
#:[che][96h]O=[N+]([O-])c1ccccc1[N+]([O-])=O                :     4.69022:      4.7500:      4.5188:      0.0402: Non-outlier:      0.2312:  0/ 22: 528-29-0
#:[che][96h]Clc1cc(Cl)cc(Cl)c1N                             :     4.35208:      4.4400:      4.2635:      0.0171: Non-outlier:      0.1765:  0/ 18: 634-93-5
#:[jap][12h]Clc1cccc(Cl)c1Cl                                :     3.99559:      4.4300:      3.9943:      0.0144: Non-outlier:      0.4357:  0/ 15: 87-61-6
#:[jap][12h]O=[N+]([O-])c1ccc(Cl)cc1                        :     3.85131:      3.9300:      3.8853:      0.0277: Non-outlier:      0.0447:  0/ 19: 100-00-5
#:[jap][12h]Oc1ccc(OC)cc1                                   :     2.52795:      2.6200:      2.8860:      0.0149: Non-outlier:     -0.2660:  0/ 15: 150-76-5
#:[jap][12h]O=[N+]([O-])c1ccccc1O                           :     3.28460:      3.5000:      3.4574:      0.0263: Non-outlier:      0.0426:  0/ 17: 88-75-5
#:[jap][12h]O=[N+]([O-])c1cccc(O)c1                         :     3.30024:      3.5100:      3.4692:      0.0277: Non-outlier:      0.0408:  0/ 19: 554-84-7
#:[jap][12h]Oc1ccc(Cl)cc1[N+]([O-])=O                       :     3.86812:      3.8800:      3.8980:      0.0282: Non-outlier:     -0.0180:  0/ 20: 89-64-5
#:[jap][12h]CC(c1ccccc1)c2ccccc2                            :     4.25787:      3.9100:      4.1924:      0.0370: Non-outlier:     -0.2824:  0/ 22: 612-00-0
#:[jap][12h]Oc1ccc2ccccc2c1                                 :     3.24359:      3.8900:      3.4264:      0.0318: Non-outlier:      0.4636:  0/ 17: 135-19-3
#:[jap][12h]Oc2ccc(Oc1ccccc1)cc2                            :     3.88675:      4.0300:      3.9121:      0.0360: Non-outlier:      0.1179:  0/ 22: 831-82-3
#:[jap][12h]OC(=O)c1ccccc1O                                 :     2.52858:      2.8400:      2.8865:      0.0179: Non-outlier:     -0.0465:  0/ 17: 69-72-7
#:[jap][12h][O-][N+](=O)c1ccc(N)c2ccccc12                   :     4.14380:      4.2400:      4.1062:      0.0482: Non-outlier:      0.1338:  0/ 25: 776-34-1
