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



SMILES is used in the model

Data from SMILES-file (#TotalSet'.txt)
Threshold=3
The number of active SMILES attributes (ASA) =39

Correlation Intensity Index (CII) has been involved
for the Monte Carlo optimization, CII-weight = 0.3000)
CII style is 0

CORRELATION BALANCE is used

Sk are used
SSk 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%) =92

Defect of Split = 65.12

Intercept (c0) and slope (c1) calculated for each set individually:
Training set   : c0=   1.06756 c1=   0.73052
InvTraining set: c0=   1.09402 c1=   0.70971
Calibration set: c0=   1.23050 c1=   0.71170

Slope and intesept calculated with training set give the model:

%%%
Endpoint =   1.0675596 ( 0.0263254) +    0.7305212 ( 0.0062104) * DCW(3,15)

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

Y-randomization TEST: 10000 permutations for each average
Y-randomization TEST can be useful for regression models,
but for classification models the test is probably unuseful.

                                 :  A     :  P     :  C 
                                 :      71:      71:      70
                                 :  0.7900:  0.7884:  0.9587
                                1:  0.0048:  0.0051:  0.0159
                                2:  0.0085:  0.0016:  0.0010
                                3:  0.0022:  0.0122:  0.0536
                                4:  0.0178:  0.0045:  0.0961
                                5:  0.0604:  0.0003:  0.0030
                                6:  0.0122:  0.0020:  0.0158
                                7:  0.0088:  0.0066:  0.0101
                                8:  0.0041:  0.0015:  0.0000
                                9:  0.0000:  0.0041:  0.0043
                               10:  0.0000:  0.0361:  0.0061
Rr2, i.e. average randomized R   :  0.0119:  0.0074:  0.0206
   CRp2=R*sqrt(R2-Rr2) [1]       :  0.7840:  0.7846:  0.9484:

 CRp2 should be greater 0.5 [1]

REFERENCE for Y-scrambling
[1] P.K. Ojha, K. Roy, Comparative QSARs for antimalarial endochins:
    Importance of descriptor-thinning and noise reduction prior to
    feature selection, Chemometr. Intell. Lab. 109 (2011) 146-161

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= -0.5 Max=  7.5 Middle=  3.5

n           =      70
r2          =    0.9587
r02         =    0.9587
rr02        =    0.9570
(r2-r02)/r2 =    0.0000 should be < 0.1 [1]
(r2-rr02)/r2=    0.0018 should be < 0.1 [1]
k           =    0.9829 should be 0.85 <  k < 1.15 [1]
kk          =    1.0130 should be 0.85 < kk < 1.15 [1]
Rm2(test)   =    0.9575 should be > 0.5 [2]

n           =      70
r2          =    0.9587
r02         =    0.9570
rr02        =    0.9587
(r2-r02)/r2 =    0.0018 should be < 0.1 [1]
(r2-rr02)/r2=    0.0000 should be < 0.1 [1]
k           =    1.0130 should be 0.85 <  k < 1.15 [1]
kk          =    0.9829 should be 0.85 < kk < 1.15 [1]
R*m2(test)  =    0.9192 should be > 0.5 [2]

Average Rm2 = 0.9384 should be larger 0.5 [3]
Delta Rm2 = 0.0383 should be lower 0.2 [3]
$$$
        :  n :  R2   :  CCC  :  IIC  :  CII  :  Q2   : CCCP  :  Q2F1 :  Q2F2 :  Q2F3 : <Rm2> :  RMSE  :    MAE :  F     
       A:  71: 0.7900: 0.8827: 0.5788: 0.8971: 0.7760: 0.5417:       :       :       :       :   0.822:   0.697:      260
       P:  71: 0.7884: 0.8839: 0.7943: 0.8945: 0.7759: 0.4494:       :       :       :       :   0.887:   0.752:      257
       C:  70: 0.9587: 0.9778: 0.8522: 0.9754: 0.9563: 0.8375: 0.9640: 0.9554: 0.9707: 0.9384:   0.319:   0.263:     1579

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 ] =       4.3286
 AD = Applicability domain

 :SMILES                                                                             :   DCW(3,15):        Expr:        Calc:   Expr-Calc:DefectSMILES:     AD      : ID 
+:C1=CC(=CC(=C1)Cl)Cl                                                                :      1.8869:      3.2900:      2.4460:      0.8440:      0.0336:     YES     : 541-73-1
+:C1=CC(=C(C=C1Cl)Cl)Cl                                                              :      2.7865:      3.4500:      3.1032:      0.3468:      0.0400:     YES     : 120-82-1
+:C1=C(C=C(C=C1Cl)Cl)Cl                                                              :      2.5260:      3.5700:      2.9129:      0.6571:      0.0380:     YES     : 108-70-3
+:C1=C(C=C(C(=C1Cl)Cl)Cl)Cl                                                          :      3.1827:      4.1800:      3.3926:      0.7874:      0.0522:     YES     : 634-90-2
+:CC1=CC=C(C=C1)Cl                                                                   :      1.3379:      2.8700:      2.0449:      0.8251:      0.0181:     YES     : 106-43-4
+:CC1=CC(=C(C=C1Cl)Cl)Cl                                                             :      3.1547:      4.1700:      3.3721:      0.7979:      0.0407:     YES     : 6639-30-1
+:C1=CC=CC=C1                                                                        :      1.0336:      1.9900:      1.8226:      0.1674:      0.0073:     YES     : 71-43-2
+:CC1=CC=CC=C1                                                                       :      1.4018:      2.4800:      2.0916:      0.3884:      0.0080:     YES     : 108-88-3
+:CCC1=CC=CC=C1                                                                      :      1.7700:      2.7900:      2.3606:      0.4294:      0.0087:     YES     : 100-41-4
+:CC1=CC=CC=C1C                                                                      :      1.5363:      2.7000:      2.1899:      0.5101:      0.0088:     YES     : 95-47-6
+:CCCC1=CC=CC=C1                                                                     :      2.1381:      3.1400:      2.6295:      0.5105:      0.0095:     YES     : 103-65-1
+:CC1=CC=C(C=C1)C                                                                    :      1.2997:      2.7600:      2.0170:      0.7430:      0.0132:     YES     : 106-42-3
+:C=CC1=CC=CC=C1                                                                     :      1.8650:      2.8600:      2.4300:      0.4300:      0.0087:     YES     : 100-42-5
+:C1=CC=C(C(=C1)C(C2=CC=C(C=C2)Cl)C(Cl)(Cl)Cl)Cl                                     :      6.6962:      5.7700:      5.9593:     -0.1893:      0.1048:     YES     : 789-02-6
+:C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)C(Cl)(Cl)Cl)Cl                                       :      6.9329:      5.4700:      6.1322:     -0.6622:      0.1003:     YES     : 50-29-3
+:COC1=CC=C(C=C1)C(C2=CC=C(C=C2)OC)C(Cl)(Cl)Cl                                       :      5.6794:      4.2600:      5.2165:     -0.9565:      0.1072:     YES     : 72-43-5
+:C1(C(C(C(C(C1Cl)Cl)Cl)Cl)Cl)Cl                                                     :      2.6509:      3.0400:      3.0041:      0.0359:      0.0740:     YES     : 319-84-6
+:C1C=CC2C1C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl                                           :      4.5459:      5.6500:      4.3884:      1.2616:      2.1222:     YES     : 3734-48-3
+:COP(=S)(OC)SCN1C(=O)C2=CC=CC=C2N=N1                                                :      3.1542:      2.5400:      3.3718:     -0.8318:      6.1403:     NO      : 86-50-0
+:CCCSP(=O)(OCC)SCCC                                                                 :      3.3039:      2.2600:      3.4812:     -1.2212:      1.0642:     YES     : 13194-48-4
+:CC1=C(C=CC(=C1)OP(=S)(OC)OC)[N+](=O)[O-]                                           :      1.1973:      2.8900:      1.9422:      0.9478:      2.0947:     YES     : 122-14-5
+:CCOP(=S)(OCC)OC1=CC(=C(C=C1Cl)Br)Cl                                                :      4.0771:      3.6000:      4.0460:     -0.4460:      3.0942:     YES     : 4824-78-6
+:CCOP(=S)(OCC)SCSP(=S)(OCC)OCC                                                      :      3.8413:      3.1700:      3.8737:     -0.7037:      1.1267:     YES     : 563-12-2
+:CC1=C(C=CC(=C1)OP(=S)(OC)OC)SC                                                     :      1.3898:      3.2200:      2.0829:      1.1371:      0.0924:     YES     : 55-38-9
+:CCOP(=S)(OCC)SCN1C2=C(C=C(C=C2)Cl)OC1=O                                            :      2.2282:      3.1500:      2.6953:      0.4547:      2.1420:     YES     : 2310-17-0
+:CNC(=O)OC1=CC=CC2=CC=CC=C21                                                        :      2.2638:      1.0900:      2.7213:     -1.6313:      3.0683:     YES     : 63-25-2
+:CC(C)(/C=N/OC(=O)NC)SC                                                             :      1.1401:      0.3500:      1.9004:     -1.5504:      8.0835:     NO      : 116-06-3
+:C=C(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl                                                :      5.2078:      5.4800:      4.8720:      0.6080:      0.0645:     YES     : 2642-81-1
+:C1=CC=C(C=C1)O                                                                     :     -0.4027:     -0.5300:      0.7734:     -1.3034:      0.0185:     YES     : 108-95-2
+:CCC1=CC=C(C=C1)O                                                                   :      0.3337:      0.6000:      1.3113:     -0.7113:      0.0200:     YES     : 123-07-9
+:C1=CC=C(C(=C1)O)Cl                                                                 :      0.0781:      0.5600:      1.1246:     -0.5646:      0.0329:     YES     : 95-57-8
+:CCNC1=NC(=NC(=N1)Cl)NC(C)(C)C                                                      :      3.5134:      4.2500:      3.6342:      0.6158:      9.1074:     NO      : 5915-41-3
+:CC(C)NC1=NC(=NC(=N1)OC)NC(C)C                                                      :      2.4938:      2.9400:      2.8893:      0.0507:      8.1225:     NO      : 1610-18-0
+:C1=CC(=C(C=C1Br)Br)OC2=C(C=C(C=C2)Br)Br                                            :      4.6466:      5.8900:      4.4620:      1.4280:     11.0631:     NO      : 5436-43-1
+:CCCCOP(=O)(OCCCC)OCCCC                                                             :      3.7213:      5.0000:      3.7860:      1.2140:      0.0670:     YES     : 126-73-8
+:C(Br)(Br)Br                                                                        :      1.1607:      1.8700:      1.9155:     -0.0455:      8.0077:     NO      : 75-25-2
+:C1=CC=C(C=C1)N                                                                     :     -0.1393:      0.0100:      0.9658:     -0.9558:      0.0359:     YES     : 62-53-3
+:C1=CC=C(C=C1)C#N                                                                   :      0.3708:      1.0400:      1.3384:     -0.2984:      3.0237:     YES     : 100-47-0
+:C1=CC=C2C(=C1)C=C3C=CC=CC3=N2                                                      :      4.6083:      3.1700:      4.4340:     -1.2640:      2.0784:     YES     : 260-94-6
+:C1=CC=C2C=CC=CC2=C1                                                                :      2.8179:      2.9900:      3.1261:     -0.1361:      0.0352:     YES     : 91-20-3
+:C1=CC=C2C(=C1)C=CC3=CC=CC=C32                                                      :      4.9616:      3.8800:      4.6921:     -0.8121:      1.0628:     YES     : 85-01-8
+:C1=CC=C2C=C3C=CC=CC3=CC2=C1                                                        :      3.3937:      3.9700:      3.5468:      0.4232:      0.0711:     YES     : 120-12-7
+:C1=CC=C2C(=C1)C=CC3=C2C=CC4=CC=CC=C43                                              :      6.0171:      4.9100:      5.4632:     -0.5532:      6.0670:     NO      : 218-01-9
+:CC1=C2C=CC3=CC=CC=C3C2=CC=C1                                                       :      3.7619:      4.5000:      3.8157:      0.6843:      0.0718:     YES     : 832-69-9
+:C1=CC=C(C=C1)C2=CC=CC=C2Cl                                                         :      3.7774:      4.1600:      3.8270:      0.3330:      0.0457:     YES     : 2051-60-7
+:C1=CC=C(C=C1)C2=CC=C(C=C2)Cl                                                       :      3.9802:      4.6200:      3.9752:      0.6448:      0.0509:     YES     : 2051-62-9
+:C1=CC=C(C=C1)C2=C(C(=CC=C2)Cl)Cl                                                   :      4.6369:      4.8900:      4.4549:      0.4351:      0.0651:     YES     : 16605-91-7
+:C1=CC=C(C=C1)C2=CC(=CC(=C2)Cl)Cl                                                   :      4.8974:      4.9900:      4.6452:      0.3448:      0.0671:     YES     : 34883-41-5
+:C1=CC(=CC=C1C2=CC=C(C=C2)Cl)Cl                                                     :      4.8736:      4.7300:      4.6278:      0.1022:      0.0606:     YES     : 2050-68-2
+:C1=CC=C(C=C1)C2=C(C(=C(C=C2)Cl)Cl)Cl                                               :      5.0331:      5.3300:      4.7444:      0.5856:      0.0773:     YES     : 55702-46-0
+:C1=CC=C(C=C1)C2=CC(=C(C=C2Cl)Cl)Cl                                                 :      4.8303:      5.3300:      4.5962:      0.7338:      0.0721:     YES     : 15862-07-4
+:C1=CC=C(C=C1)C2=C(C=C(C=C2Cl)Cl)Cl                                                 :      4.5698:      5.1800:      4.4059:      0.7741:      0.0701:     YES     : 35693-92-6
+:C1=CC(=CC=C1C2=CC(=C(C=C2)Cl)Cl)Cl                                                 :      5.5303:      5.2300:      5.1075:      0.1225:      0.0749:     YES     : 38444-90-5
+:C1=CC(=C(C=C1Cl)Cl)C2=C(C=C(C=C2)Cl)Cl                                             :      6.1932:      5.6900:      5.5918:      0.0982:      0.0857:     YES     : 2437-79-8
+:C1=CC(=CC(=C1)Cl)C2=C(C(=C(C=C2)Cl)Cl)Cl                                           :      5.9503:      5.8900:      5.4144:      0.4756:      0.0936:     YES     : 74338-24-2
+:C1=CC(=C(C=C1C2=C(C=CC(=C2)Cl)Cl)Cl)Cl                                             :      5.9265:      5.7900:      5.3970:      0.3930:      0.0871:     YES     : 32598-11-1
+:C1=CC(=C(C=C1Cl)Cl)C2=C(C(=C(C=C2)Cl)Cl)Cl                                         :      6.8499:      6.1700:      6.0716:      0.0984:      0.0999:     YES     : 65510-45-4
+:C1=CC(=C(C=C1Cl)Cl)C2=CC(=C(C=C2Cl)Cl)Cl                                           :      6.6471:      6.1100:      5.9234:      0.1866:      0.0947:     YES     : 38380-01-7
+:C1=CC(=C(C=C1C2=C(C(=CC(=C2Cl)Cl)Cl)Cl)Cl)Cl                                       :      6.7766:      6.5600:      6.0180:      0.5420:      0.1084:     YES     : 74472-44-9
+:C1=C(C(=CC(=C1Cl)Cl)Cl)C2=C(C(=C(C=C2Cl)Cl)Cl)Cl                                   :      7.7000:      5.6800:      6.6926:     -1.0126:      0.1212:     YES     : 52663-69-1
+:C1=C(C(=CC(=C1Cl)Cl)Cl)C2=C(C(=CC(=C2Cl)Cl)Cl)Cl                                   :      7.9605:      6.2800:      6.8828:     -0.6028:      0.1232:     YES     : 52663-68-0
+:C1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)C2=CC(=C(C(=C2Cl)Cl)Cl)Cl                               :      8.3567:      5.7600:      7.1723:     -1.4123:      0.1354:     YES     : 35694-08-7
+:CC1=C(C(=C(C(=C1C)[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])C                             :      3.8630:      4.1500:      3.8895:      0.2605:      4.0795:     YES     : 145-39-1
+:CC1=C(C=C(C(=C1[N+](=O)[O-])OC)C(C)(C)C)[N+](=O)[O-]                               :      2.2333:      3.9100:      2.6990:      1.2110:      4.0796:     YES     : 73507-41-2
+:CC1C(C2=C(C1(C)C)C=C(C(=C2)C)C(=O)C)(C)C                                           :      4.7487:      3.7800:      4.5366:     -0.7566:      0.0840:     YES     : 15323-35-0
+:CCCCC(CC)COC(=O)/C=C/C1=CC=C(C=C1)OC                                               :      3.5455:      4.7700:      3.6576:      1.1124:      6.0605:     NO      : 83834-59-7
+:CCCCC(CC)COC(=O)C(=C(C1=CC=CC=C1)C2=CC=CC=C2)C#N                                   :      7.2108:      4.9600:      6.3352:     -1.3752:      3.0983:     YES     : 6197-30-4
+:CC(=O)C1=CC=CC=C1                                                                  :      1.2369:      1.0400:      1.9712:     -0.9312:      0.0230:     YES     : 98-86-2
+:C1=CC(=C(C=C1Cl)Cl)N                                                               :      1.6775:      1.6900:      2.2930:     -0.6030:      0.0585:     YES     : 554-00-7
+:C1=CC(=CC=C1O)F                                                                    :      0.3798:     -0.2800:      1.3450:     -1.6250:      3.0196:     YES     : 371-41-5
+:C1=CC=C(C=C1)CCO                                                                   :      0.8882:      0.1200:      1.7164:     -1.5964:      0.0216:     YES     : 60-12-8
-:C1=C(C(=CC(=C1Cl)Cl)Cl)Cl                                                          :      3.4432:      4.0900:      3.5829:      0.5071:      0.0542:     YES     : 95-94-3
-:C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)Cl                                                  :      3.7174:      4.9000:      3.7832:      1.1168:      0.0799:     YES     : 118-74-1
-:CC1=CC=CC=C1Cl                                                                     :      2.1018:      3.0700:      2.6030:      0.4670:      0.0142:     YES     : 95-49-8
-:C1=CC=C(C=C1)I                                                                     :      0.8447:      2.7300:      1.6847:      1.0453:      2.0115:     YES     : 591-50-4
-:CC1=CC(=CC=C1)C                                                                    :      1.5602:      2.9500:      2.2073:      0.7427:      0.0152:     YES     : 108-38-3
-:CC(C)C1=CC=CC=C1                                                                   :      2.1980:      3.2500:      2.6732:      0.5768:      0.0140:     YES     : 98-82-8
-:CC1=CC(=C(C=C1)C)C                                                                 :      1.9882:      2.9400:      2.5200:      0.4200:      0.0204:     YES     : 95-63-6
-:CC1=CC(=CC(=C1)C)C                                                                 :      2.2487:      3.2500:      2.7103:      0.5397:      0.0224:     YES     : 108-67-8
-:C1=CC=C(C(=C1)C(C2=CC=C(C=C2)Cl)C(Cl)Cl)Cl                                         :      6.1657:      5.1600:      5.5717:     -0.4117:      0.0910:     YES     : 53-19-0
-:C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)C(Cl)Cl)Cl                                           :      6.4024:      5.1900:      5.7446:     -0.5546:      0.0866:     YES     : 72-54-8
-:C1[C@@H]2[C@H]3[C@@H]([C@H]1[C@H]4[C@@H]2O4)[C@]5(C(=C([C@@]3(C5(Cl)Cl)Cl)Cl)Cl)Cl~:      4.5857:      4.7500:      4.4175:      0.3325:     26.0982:     NO      : 60-57-1
-:C1C(C2C3C1C4C5(C2(C(C3(C45Cl)Cl)(Cl)Cl)Cl)Cl)C=O                                   :      2.9416:      3.1500:      3.2164:     -0.0664:     12.1365:     NO      : 7421-93-4
-:C1=CC(C2C1C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl)Cl                                       :      5.4243:      4.2600:      5.0301:     -0.7701:      2.1351:     YES     : 76-44-8
-:[C@@H]12[C@@H]([C@H](C([C@H]1Cl)Cl)Cl)[C@]3(C(=C([C@@]2(C3(Cl)Cl)Cl)Cl)Cl)Cl       :      6.1032:      5.3000:      5.5260:     -0.2260:     10.1463:     NO      : 5103-73-1
-:CCOP(=S)(OCC)OC1=NC(=NC(=C1)C)C(C)C                                                :      4.7758:      3.4300:      4.5564:     -1.1264:      4.1114:     YES     : 333-41-5
-:CCOP(=S)(OCC)OC1=CC=C(C=C1)[N+](=O)[O-]                                            :      1.7997:      3.0300:      2.3823:      0.6477:      2.0906:     YES     : 56-38-2
-:CC(C)OP(=O)(OC(C)C)SCC1=CC=CC=C1                                                   :      3.1331:      2.6000:      3.3564:     -0.7564:      0.0806:     YES     : 26087-47-8
-:CCOP(=S)(OCC)OC1=NC=CN=C1                                                          :      3.1327:      1.7000:      3.3560:     -1.6560:      4.0910:     YES     : 297-97-2
-:CCOP(=O)(NC(C)C)OC1=CC(=C(C=C1)SC)C                                                :      2.6035:      2.8000:      2.9695:     -0.1695:      1.1121:     YES     : 22224-92-6
-:CCOP(=S)(CC)SC1=CC=CC=C1                                                           :      3.4091:      3.4400:      3.5580:     -0.1180:      0.0618:     YES     : 994-22-9
-:CCOP(=O)(OCC)O/C(=C\Cl)/C1=C(C=C(C=C1)Cl)Cl                                        :      3.0935:      3.3800:      3.3275:      0.0525:      9.0987:     NO      : 18708-87-7
-:COC1=NN(C(=O)S1)CSP(=S)(OC)OC                                                      :      0.3816:      2.8500:      1.3463:      1.5037:      4.1377:     YES     : 950-37-8
-:CC1(CC2=C(O1)C(=CC=C2)OC(=O)NC)C                                                   :     -0.2563:      0.7700:      0.8803:     -0.1103:      2.1055:     YES     : 1563-66-2
-:CCCCCCCCCC1=CC=CC=C1O                                                              :      3.3376:      3.4900:      3.5058:     -0.0158:      1.0177:     YES     : 25154-52-3
-:CC1=CC(=CC=C1)O                                                                    :      0.2260:     -0.0300:      1.2326:     -1.2626:      0.0213:     YES     : 108-39-4
-:CC1=CC(=CC(=C1)O)C                                                                 :      0.6685:      0.4200:      1.5559:     -1.1359:      0.0307:     YES     : 108-68-9
-:C1=CC(=CC(=C1)Cl)O                                                                 :      0.5145:      0.3100:      1.4434:     -1.1334:      0.0348:     YES     : 108-43-0
-:C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)O                                                   :      2.3450:      2.6500:      2.7806:     -0.1306:      0.0811:     YES     : 87-86-5
-:CC(C)NC1=NC(=NC(=N1)SC)NC(C)C                                                      :      2.8583:      4.4400:      3.1556:      1.2844:      8.1244:     NO      : 7287-19-6
-:CCNC1=NC(=NC(=N1)SC)NC(C)C                                                         :      2.6900:      4.3300:      3.0327:      1.2973:      9.1062:     NO      : 834-12-8
-:CCNC1=NC(=NC(=N1)Cl)NC(C)C                                                         :      2.9510:      2.3400:      3.2233:     -0.8833:      9.1007:     NO      : 1912-24-9
-:C1=CC(=C(C=C1Br)Br)OC2=CC(=C(C=C2Br)Br)Br                                          :      5.1346:      6.3000:      4.8185:      1.4815:     14.0613:     NO      : 60348-60-9
-:C1=C(C(=CC(=C1Br)Br)Br)OC2=C(C(=C(C=C2Br)Br)Br)Br                                  :      6.0614:      6.6100:      5.4955:      1.1145:     20.0698:     NO      : 207122-16-5
-:C1=C2C(=CC(=C1Cl)Cl)OC3=CC(=C(C=C3O2)Cl)Cl                                         :      5.1674:      5.5900:      4.8424:      0.7476:      2.1255:     YES     : 1746-01-6
-:C1=C2C(=CC(=C1Cl)Cl)OC3=C(C(=C(C=C3O2)Cl)Cl)Cl                                     :      5.5636:      5.7100:      5.1319:      0.5781:      2.1377:     YES     : 40321-76-4
-:C1=C2C(=CC(=C1Cl)Cl)OC3=C(O2)C(=C(C(=C3Cl)Cl)Cl)Cl                                 :      6.0444:      5.8900:      5.4831:      0.4069:      2.1521:     YES     : 39227-28-6
-:CC(C)COP(=O)(OCC(C)C)OCC(C)C                                                       :      3.9008:      4.6800:      3.9172:      0.7628:      0.0805:     YES     : 126-71-6
-:CC(=O)OC1=CC=CC=C1                                                                 :      0.5796:      0.8600:      1.4909:     -0.6309:      0.0337:     YES     : 122-79-2
-:C(C(Cl)Cl)(Cl)Cl                                                                   :      2.1762:      2.1700:      2.6573:     -0.4873:      0.0446:     YES     : 79-34-5
-:C1=CC(=CC=C1N)Cl                                                                   :      0.5930:      0.8400:      1.5007:     -0.6607:      1.0428:     YES     : 106-47-8
-:C1=CC(=C(C=C1N)Cl)Cl                                                               :      0.9892:      1.3900:      1.7902:     -0.4002:      1.0551:     YES     : 95-76-1
-:C1=CC=C2C(=C1)C=CC3=CC4=CC=CC=C4C=C32                                              :      5.9708:      4.9200:      5.4293:     -0.5093:      7.0647:     NO      : 56-55-3
-:C1=CC=C2C(=C1)C=CC3=CC4=C(C=CC5=CC=CC=C54)C=C32                                    :      7.6108:      5.6800:      6.6274:     -0.9474:     12.0715:     NO      : 53-70-3
-:C1=CC2=C3C(=C1)C4=CC=CC5=C4C(=CC=C5)C3=CC=C2                                       :      5.5432:      4.9800:      5.1170:     -0.1370:     12.0829:     NO      : 198-55-0
-:C1=CC(=CC=C1C2=C(C=CC(=C2)Cl)Cl)Cl                                                 :      5.5303:      5.3600:      5.1075:      0.2525:      0.0749:     YES     : 16606-02-3
-:C1=CC=C(C(=C1)C2=C(C=C(C=C2Cl)Cl)Cl)Cl                                             :      5.2265:      5.6100:      4.8856:      0.7244:      0.0844:     YES     : 62796-65-0
-:C1=CC(=C(C(=C1)Cl)Cl)C2=CC(=C(C=C2)Cl)Cl                                           :      5.9503:      5.9200:      5.4144:      0.5056:      0.0936:     YES     : 41464-43-1
-:C1=CC(=CC=C1C2=C(C(=C(C=C2)Cl)Cl)Cl)Cl                                             :      5.9265:      5.8600:      5.3970:      0.4630:      0.0871:     YES     : 33025-41-1
-:C1=CC(=C(C=C1Cl)Cl)C2=CC(=C(C(=C2Cl)Cl)Cl)Cl                                       :      7.3038:      6.7200:      6.4031:      0.3169:      0.1089:     YES     : 35694-06-5
-:C1=C(C=C(C(=C1C2=CC(=C(C=C2Cl)Cl)Cl)Cl)Cl)Cl                                       :      6.5161:      6.6600:      5.8277:      0.8323:      0.1064:     YES     : 51908-16-8
-:C1=C(C=C(C(=C1Cl)C2=C(C=C(C=C2Cl)Cl)Cl)Cl)Cl                                       :      6.7828:      6.5600:      6.0225:      0.5375:      0.1049:     YES     : 33979-03-2
-:C1=CC(=C(C(=C1C2=CC(=C(C(=C2)Cl)Cl)Cl)Cl)Cl)Cl                                     :      7.2399:      5.3500:      6.3564:     -1.0064:      0.1156:     YES     : 69782-90-7
-:C1=C(C=C(C(=C1Cl)Cl)Cl)C2=CC(=C(C=C2Cl)Cl)Cl                                       :      7.0433:      5.3100:      6.2128:     -0.9028:      0.1069:     YES     : 52663-72-6
-:C1=C(C=C(C(=C1Cl)Cl)Cl)C2=CC(=C(C(=C2)Cl)Cl)Cl                                     :      7.5066:      5.3200:      6.5513:     -1.2313:      0.1141:     YES     : 32774-16-6
-:C1=CC(=C(C(=C1C2=C(C(=CC(=C2Cl)Cl)Cl)Cl)Cl)Cl)Cl                                   :      7.4332:      6.1000:      6.4977:     -0.3977:      0.1226:     YES     : 52663-70-4
-:C1=C(C(=CC(=C1Cl)Cl)Cl)C2=CC(=C(C(=C2Cl)Cl)Cl)Cl                                   :      7.9605:      6.3000:      6.8828:     -0.5828:      0.1232:     YES     : 35065-29-3
-:C1=C(C(=C(C(=C1Cl)Cl)C2=C(C(=CC(=C2Cl)Cl)Cl)Cl)Cl)Cl                               :      8.3567:      6.5800:      7.1723:     -0.5923:      0.1354:     YES     : 2136-99-4
-:C1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl                           :      8.7529:      6.6000:      7.4617:     -0.8617:      0.1476:     YES     : 40186-72-9
-:CCCCCCCC                                                                           :      2.6559:      4.7000:      3.0078:      1.6922:      0.0052:     YES     : 111-65-9
-:CC1COCC2=CC3=C(C=C12)C(C(C3(C)C)C)(C)C                                             :      5.8406:      3.9700:      5.3342:     -1.3642:      2.0997:     YES     : 1222-05-5
-:CC1CC(C2=C(C1(C)C)C=C(C(=C2)C(=O)C)C)(C)C                                          :      5.1169:      4.0100:      4.8055:     -0.7955:      0.0847:     YES     : 21145-77-7
-:COC1=C(C=CC(=C1)Cl)OC2=C(C=C(C=C2)Cl)Cl                                            :      4.6411:      3.6200:      4.4580:     -0.8380:      0.1010:     YES     : 4640-01-1
-:CC(C)(C)NC1=NC(=NC(=N1)NC2CC2)SC                                                   :      3.8457:      3.6000:      3.8769:     -0.2769:      8.1482:     NO      : 28159-98-0
-:CCCCC(CC)COC(=O)C1=CC=CC=C1O                                                       :      2.7616:      4.7000:      3.0850:      1.6150:      1.0487:     YES     : 118-60-5
-:CC1CC(CC(C1)(C)C)OC(=O)C2=CC=CC=C2O                                                :      2.5091:      4.5500:      2.9005:      1.6495:      1.0795:     YES     : 118-56-9
-:CC(=O)C1=CC=C(C=C1)Cl                                                              :      1.1731:      1.6400:      1.9245:     -0.2845:      0.0331:     YES     : 99-91-2
-:CC1=CC=CC=C1C(=O)OC                                                                :      0.7141:      2.1500:      1.5893:      0.5607:      0.0344:     YES     : 89-71-4
-:C1=CC(=CC(=C1)Br)O                                                                 :      0.4514:      0.4600:      1.3973:     -0.9373:      3.0258:     YES     : 591-20-8
-:C1=CC=C(C=C1)CO                                                                    :      0.5201:     -0.3500:      1.4475:     -1.7975:      0.0209:     YES     : 100-51-6
-:CC1=CC(=CC=C1)CO                                                                   :      1.1487:      0.1700:      1.9067:     -1.7367:      0.0236:     YES     : 587-03-1
-:C1=C(C(=CC(=C1Cl)Cl)Cl)N                                                           :      2.3341:      2.0800:      2.7727:     -0.6927:      0.0727:     YES     : 636-30-6
#:C1=CC(=C(C(=C1)Cl)Cl)Cl                                                            :      2.2831:      3.3600:      2.7354:      0.6246:      0.0458:     YES     : 87-61-6
#:C1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl                                                      :      3.8394:      4.3500:      3.8723:      0.4777:      0.0664:     YES     : 608-93-5
#:C1=CC=C(C=C1)Cl                                                                    :      0.9697:      2.4000:      1.7760:      0.6240:      0.0174:     YES     : 108-90-7
#:C1=CC=C(C(=C1)C(=C(Cl)Cl)C2=CC=C(C=C2)Cl)Cl                                        :      6.5212:      5.8900:      5.8314:      0.0586:      0.0930:     YES     : 3424-82-6
#:C1[C@@H]2[C@@H]3[C@H]([C@H]1[C@H]4[C@@H]2O4)[C@@]5(C(=C([C@]3(C5(Cl)Cl)Cl)Cl)Cl)Cl~:      4.5857:      4.5300:      4.4175:      0.1125:     26.0982:     NO      : 72-20-8
#:[C@@H]12[C@@H]([C@H]([C@@H]3[C@H]1O3)Cl)[C@]4(C(=C([C@@]2(C4(Cl)Cl)Cl)Cl)Cl)Cl     :      4.8213:      4.5900:      4.5896:      0.0004:     19.1214:     NO      : 1024-57-3
#:C1[C@H]2[C@@H]([C@H]([C@@H]1Cl)Cl)[C@]3(C(=C([C@@]2(C3(Cl)Cl)Cl)Cl)Cl)Cl           :      5.4733:      5.5000:      5.0660:      0.4340:     10.1340:     NO      : 5103-74-2
#:COP(=O)(OC)OC=C(Cl)Cl                                                              :      1.6734:      1.9500:      2.2900:     -0.3400:      0.0790:     YES     : 62-73-7
#:CCOP(=S)(OCC)SCCSCC                                                                :      2.4359:      3.2000:      2.8471:      0.3529:      0.0838:     YES     : 298-04-4
#:COP(=S)(OC)OC1=CC(=C(C=C1Cl)Cl)Cl                                                  :      3.4038:      3.5400:      3.5541:     -0.0141:      0.1018:     YES     : 299-84-3
#:COP(=S)(OC)OC1=CC=C(C=C1)[N+](=O)[O-]                                              :      1.0633:      2.0700:      1.8443:      0.2257:      2.0891:     YES     : 298-00-0
#:CCOP(=S)(OCC)SCSCC                                                                 :      2.0678:      3.1500:      2.5781:      0.5719:      0.0831:     YES     : 298-02-2
#:CCCSP(=S)(OCC)OC1=C(C=C(C=C1)Cl)Cl                                                 :      3.7786:      4.0000:      3.8279:      0.1721:      1.0920:     YES     : 34643-46-4
#:CCOP(=S)(OCC)OP(=S)(OCC)OCC                                                        :      2.5205:      3.2000:      2.9088:      0.2912:      0.1136:     YES     : 3689-24-5
#:CCOP(=S)(OCC)OC1=C(C=C(C=C1)Cl)Cl                                                  :      2.7196:      3.2900:      3.0543:      0.2357:      0.0929:     YES     : 97-17-6
#:CC1(C(C1C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C                               :      5.5082:      5.4700:      5.0914:      0.3786:      1.1406:     YES     : 52645-53-1
#:C1=CC(=CC=C1C(CCl)C2=CC=C(C=C2)Cl)Cl                                               :      5.7867:      4.7900:      5.2948:     -0.5048:      1.0715:     YES     : 2642-80-0
#:CC(C)(C)CC(C)(C)C1=CC=CC=C1O                                                       :      3.4775:      3.2800:      3.6079:     -0.3279:      1.0379:     YES     : 27193-28-8
#:COC1=CC=C(C=C1)Cl                                                                  :      1.2351:      2.3700:      1.9698:      0.4002:      0.0304:     YES     : 623-12-1
#:CCCCC(CC)COP(=O)(OC1=CC=CC=C1)OC2=CC=CC=C2                                         :      6.2876:      5.3900:      5.6608:     -0.2708:      0.1028:     YES     : 1241-94-7
#:C1=CC=C(C=C1)OP(=O)(OC2=CC=CC=C2)OC3=CC=CC=C3                                      :      4.8570:      4.9400:      4.6157:      0.3243:      0.1308:     YES     : 115-86-6
#:CC1=CC=C(C=C1)OP(=O)(OC2=CC=C(C=C2)C)OC3=CC=C(C=C3)C                               :      6.0732:      5.8500:      5.5041:      0.3459:      1.1409:     YES     : 78-32-0
#:CC(Cl)(Cl)Cl                                                                       :      1.7800:      2.7500:      2.3679:      0.3821:      0.0324:     YES     : 71-55-6
#:C(C(Cl)(Cl)Cl)Cl                                                                   :      2.1762:      2.6600:      2.6573:      0.0027:      0.0446:     YES     : 630-20-6
#:C(=C(Cl)Cl)Cl                                                                      :      2.0012:      2.4100:      2.5294:     -0.1194:      0.0328:     YES     : 79-01-6
#:C(Cl)(Br)Br                                                                        :      1.2237:      2.1600:      1.9615:      0.1985:      5.0167:     NO      : 124-48-1
#:C1=CC=C(C(=C1)N)Cl                                                                 :      0.1560:      1.0400:      1.1815:     -0.1415:      0.0603:     YES     : 95-51-2
#:C1=CC=C(C=C1)[N+](=O)[O-]                                                          :      0.4461:      1.2100:      1.3934:     -0.1834:      2.0273:     YES     : 98-95-3
#:C1CC2=CC=CC3=C2C1=CC=C3                                                            :      3.1315:      3.5500:      3.3552:      0.1948:      0.0650:     YES     : 83-32-9
#:C1=CC=C2C(=C1)C3=CC=CC4=C3C2=CC=C4                                                 :      3.6513:      4.3500:      3.7349:      0.6151:      5.0787:     NO      : 206-44-0
#:C1=CC=C2C3=C4C(=CC=C3)C5=CC=CC=C5C4=CC2=C1                                         :      5.7907:      5.2300:      5.2978:     -0.0678:     13.0742:     NO      : 205-99-2
#:C1=CC=C2C=C3C4=CC=CC5=C4C(=CC=C5)C3=CC2=C1                                         :      5.1824:      5.3300:      4.8534:      0.4766:     12.0796:     NO      : 207-08-9
#:C1=CC2=C3C(=C1)C4=CC=CC5=C4C6=C(C=C5)C=CC(=C36)C=C2                                :      5.9852:      5.5400:      5.4399:      0.1001:     18.0835:     NO      : 191-24-2
#:C1=CC=C2C(=C1)C3=C4C2=CC5=CC=CC6=C5C4=C(C=C6)C=C3                                  :      5.7878:      5.6700:      5.2956:      0.3744:     18.0799:     NO      : 193-39-5
#:CC1=CC=CC2=CC=CC=C12                                                               :      4.0376:      3.2600:      4.0171:     -0.7571:      1.0289:     YES     : 90-12-0
#:CC1=C(C2=CC=CC=C2C=C1)C                                                            :      3.0840:      3.4700:      3.3205:      0.1495:      0.0411:     YES     : 573-98-8
#:CC1=CC2=C(C=C1)C=C(C=C2)C                                                          :      3.4788:      3.5900:      3.6089:     -0.0189:      0.0452:     YES     : 581-42-0
#:C1=CC=C(C(=C1)C2=CC=CC=C2Cl)Cl                                                     :      4.4341:      4.5200:      4.3068:      0.2132:      0.0599:     YES     : 13029-08-8
#:C1=CC=C(C(=C1)C2=CC=C(C=C2)Cl)Cl                                                   :      4.6369:      4.2100:      4.4549:     -0.2449:      0.0651:     YES     : 34883-43-7
#:C1=CC=C(C(=C1)C2=C(C(=CC=C2)Cl)Cl)Cl                                               :      5.2936:      5.1200:      4.9347:      0.1853:      0.0793:     YES     : 38444-78-9
#:C1=CC=C(C(=C1)C2=C(C=C(C=C2)Cl)Cl)Cl                                               :      5.0331:      4.8500:      4.7444:      0.1056:      0.0773:     YES     : 37680-66-3
#:C1=CC(=C(C(=C1)Cl)Cl)C2=CC=C(C=C2)Cl                                               :      5.2936:      5.3000:      4.9347:      0.3653:      0.0793:     YES     : 38444-85-8
#:C1=CC(=CC=C1C2=C(C=C(C=C2)Cl)Cl)Cl                                                 :      5.2698:      5.0600:      4.9173:      0.1427:      0.0729:     YES     : 7012-37-5
#:C1=CC(=CC(=C1)Cl)C2=CC(=C(C=C2)Cl)Cl                                               :      5.5541:      5.2700:      5.1249:      0.1451:      0.0813:     YES     : 37680-69-6
#:C1=CC=C(C(=C1)C2=C(C(=C(C=C2)Cl)Cl)Cl)Cl                                           :      5.6898:      5.4900:      5.2241:      0.2659:      0.0916:     YES     : 52663-59-9
#:C1=CC(=C(C=C1C2=C(C=C(C=C2)Cl)Cl)Cl)Cl                                             :      5.6660:      5.4900:      5.2067:      0.2833:      0.0851:     YES     : 32598-10-0
#:C1=CC(=C(C=C1C2=CC(=C(C=C2)Cl)Cl)Cl)Cl                                             :      5.9265:      5.3100:      5.3970:     -0.0870:      0.0871:     YES     : 32598-13-3
#:C1=CC(=C(C(=C1)Cl)Cl)C2=C(C(=CC(=C2)Cl)Cl)Cl                                       :      6.6070:      6.0200:      5.8941:      0.1259:      0.1078:     YES     : 60145-20-2
#:C1=CC(=C(C=C1Cl)C2=C(C=CC(=C2Cl)Cl)Cl)Cl                                           :      6.6471:      5.7700:      5.9234:     -0.1534:      0.0947:     YES     : 38379-99-6
#:C1=CC(=C(C=C1C2=C(C=CC(=C2Cl)Cl)Cl)Cl)Cl                                           :      6.1199:      5.9800:      5.5383:      0.4417:      0.0941:     YES     : 38380-03-9
#:C1=CC(=CC(=C1)Cl)C2=C(C(=CC(=C2Cl)Cl)Cl)Cl                                         :      6.4042:      5.6400:      5.7459:     -0.1059:      0.1026:     YES     : 74472-36-9
#:C1=CC(=CC=C1C2=CC(=C(C(=C2Cl)Cl)Cl)Cl)Cl                                           :      6.3804:      5.6000:      5.7285:     -0.1285:      0.0961:     YES     : 74472-37-0
#:C1=CC(=C(C=C1C2=C(C=C(C=C2Cl)Cl)Cl)Cl)Cl                                           :      5.8594:      5.5200:      5.3480:      0.1720:      0.0921:     YES     : 56558-17-9
#:C1=CC(=C(C=C1Cl)Cl)C2=CC(=C(C(=C2)Cl)Cl)Cl                                         :      7.1104:      5.6000:      6.2618:     -0.6618:      0.1019:     YES     : 65510-44-3
#:C1=CC(=C(C=C1C2=CC(=C(C(=C2)Cl)Cl)Cl)Cl)Cl                                         :      6.5832:      5.6700:      5.8767:     -0.2067:      0.1013:     YES     : 57465-28-8
#:C1=CC(=C(C(=C1C2=C(C(=C(C=C2)Cl)Cl)Cl)Cl)Cl)C                                      :      6.9411:      6.2100:      6.1382:      0.0718:      0.1087:     YES     : 38380-07-3
#:C1=CC(=C(C(=C1Cl)C2=C(C(=CC(=C2)Cl)Cl)Cl)Cl)Cl                                     :      7.7671:      6.4800:      6.7416:     -0.2616:      0.1161:     YES     : 52744-13-5
#:C1=CC(=C(C=C1Cl)C2=CC(=C(C(=C2Cl)Cl)Cl)Cl)Cl                                       :      7.3038:      6.6100:      6.4031:      0.2069:      0.1089:     YES     : 52712-04-6
#:C1=CC(=C(C(=C1Cl)C2=CC(=C(C=C2Cl)Cl)Cl)Cl)Cl                                       :      7.3038:      6.3300:      6.4031:     -0.0731:      0.1089:     YES     : 38380-04-0
#:C1=C(C=C(C(=C1Cl)C2=CC(=C(C=C2Cl)Cl)Cl)Cl)Cl                                       :      7.0433:      6.0300:      6.2128:     -0.1828:      0.1069:     YES     : 60145-22-4
#:C1=CC(=C(C(=C1C2=CC(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl)Cl                                   :      7.4332:      6.3600:      6.4977:     -0.1377:      0.1226:     YES     : 35065-30-6
#:C1=CC(=C(C(=C1C2=C(C(=C(C=C2Cl)Cl)Cl)Cl)Cl)Cl)Cl                                   :      7.1728:      6.7800:      6.3074:      0.4726:      0.1206:     YES     : 52663-71-5
#:C1=C(C=C(C(=C1Cl)C2=CC(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl                                   :      7.7000:      6.9600:      6.6926:      0.2674:      0.1212:     YES     : 60145-23-5
#:C1=CC(=C(C=C1Cl)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl                                   :      7.7000:      6.8600:      6.6926:      0.1674:      0.1212:     YES     : 52712-05-7
#:CC1C(C2=C(C1(C)C)C=C(C(=C2)C(=O)C)C)C(C)C                                          :      4.9825:      4.3600:      4.7074:     -0.3474:      0.0832:     YES     : 68140-48-7
#:CC1C(C2=C(C1(C)C)C(=O)CCC2)(C)C                                                    :      3.0739:      3.4600:      3.3131:      0.1469:      0.0709:     YES     : 33704-61-9
#:CC1CC2=C(CC1(C)C(=O)C)C(CCC2)(C)C                                                  :      3.8103:      3.6300:      3.8511:     -0.2211:      0.0724:     YES     : 54464-57-2
#:CC1=CC=C(C=C1)/C=C/2\C3CCC(C2=O)(C3(C)C)C                                          :      4.0403:      3.3900:      4.0191:     -0.6291:     10.0875:     NO      : 38102-62-4
#:COC1=CC(=C(C=C1)C(=O)C2=CC=CC=C2)O                                                 :      2.9688:      3.0800:      3.2364:     -0.1564:      0.0820:     YES     : 131-57-7
#:CC1=C(C=C(C=C1)N)C                                                                 :      0.2254:      1.0700:      1.2322:     -0.1622:      0.0541:     YES     : 95-64-7
