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%) =100

Defect of Split = 62.16

Intercept (c0) and slope (c1) calculated for each set individually:
Training set   : c0=   0.52022 c1=   0.60091
InvTraining set: c0=   0.63631 c1=   0.56809
Calibration set: c0=   0.39638 c1=   0.62810

Slope and intesept calculated with training set give the model:

%%%
Endpoint =   0.5202233 ( 0.0307098) +    0.6009145 ( 0.0053155) * 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
                                 :  0.7958:  0.7957:  0.9502
                                1:  0.0001:  0.0009:  0.0285
                                2:  0.0071:  0.0020:  0.0182
                                3:  0.0022:  0.0184:  0.1140
                                4:  0.0000:  0.0541:  0.0000
                                5:  0.0431:  0.0044:  0.0136
                                6:  0.0247:  0.0290:  0.0153
                                7:  0.0181:  0.0023:  0.0220
                                8:  0.0025:  0.0072:  0.0062
                                9:  0.0050:  0.0129:  0.0413
                               10:  0.0059:  0.0040:  0.0136
Rr2, i.e. average randomized R   :  0.0109:  0.0135:  0.0273
   CRp2=R*sqrt(R2-Rr2) [1]       :  0.7904:  0.7889:  0.9364:

 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          =    0.9502
r02         =    0.9437
rr02        =    0.9493
(r2-r02)/r2 =    0.0068 should be < 0.1 [1]
(r2-rr02)/r2=    0.0009 should be < 0.1 [1]
k           =    0.9795 should be 0.85 <  k < 1.15 [1]
kk          =    1.0152 should be 0.85 < kk < 1.15 [1]
Rm2(test)   =    0.8740 should be > 0.5 [2]

n           =      70
r2          =    0.9502
r02         =    0.9493
rr02        =    0.9437
(r2-r02)/r2 =    0.0009 should be < 0.1 [1]
(r2-rr02)/r2=    0.0068 should be < 0.1 [1]
k           =    1.0152 should be 0.85 <  k < 1.15 [1]
kk          =    0.9795 should be 0.85 < kk < 1.15 [1]
R*m2(test)  =    0.9221 should be > 0.5 [2]

Average Rm2 = 0.8980 should be larger 0.5 [3]
Delta Rm2 = 0.0481 should be lower 0.2 [3]
$$$
        :  n :  R2   :  CCC  :  IIC  :  CII  :  Q2   : CCCP  :  Q2F1 :  Q2F2 :  Q2F3 : <Rm2> :  RMSE  :    MAE :  F     
       A:  71: 0.7958: 0.8863: 0.6914: 0.9017: 0.7813: 0.5654:       :       :       :       :   0.803:   0.690:      269
       P:  71: 0.7957: 0.8897: 0.8364: 0.9074: 0.7825: 0.5094:       :       :       :       :   0.872:   0.755:      269
       C:  70: 0.9502: 0.9718: 0.9650: 0.9745: 0.9468: 0.8432: 0.9554: 0.9473: 0.9613: 0.8980:   0.365:   0.296:     1296

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 ] =       3.3959
 AD = Applicability domain

 :SMILES                                                                             :   DCW(3,15):        Expr:        Calc:   Expr-Calc:DefectSMILES:     AD      : ID 
+:C1=CC(=CC(=C1)Cl)Cl                                                                :      3.6146:      3.2900:      2.6923:      0.5977:      0.0282:     YES     : 541-73-1
+:C1=CC(=C(C=C1Cl)Cl)Cl                                                              :      4.0519:      3.4500:      2.9551:      0.4949:      0.0323:     YES     : 120-82-1
+:C1=C(C=C(C=C1Cl)Cl)Cl                                                              :      3.8592:      3.5700:      2.8393:      0.7307:      0.0313:     YES     : 108-70-3
+:C1=C(C=C(C(=C1Cl)Cl)Cl)Cl                                                          :      4.7797:      4.1800:      3.3924:      0.7876:      0.0410:     YES     : 634-90-2
+:C1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl                                                      :      5.7002:      4.3500:      3.9455:      0.4045:      0.0508:     YES     : 608-93-5
+:C1=CC=C(C=C1)Cl                                                                    :      2.5014:      2.4000:      2.0233:      0.3767:      0.0174:     YES     : 108-90-7
+:CC1=CC=C(C=C1)Cl                                                                   :      3.0495:      2.8700:      2.3527:      0.5173:      0.0180:     YES     : 106-43-4
+:CC1=CC(=C(C=C1Cl)Cl)Cl                                                             :      4.6001:      4.1700:      3.2845:      0.8855:      0.0329:     YES     : 6639-30-1
+:C1=CC=C(C=C1)Br                                                                    :      2.6825:      2.5100:      2.1322:      0.3778:      0.0317:     YES     : 108-86-1
+:CC1=CC=CC=C1C                                                                      :      2.4836:      2.7000:      2.0126:      0.6874:      0.0085:     YES     : 95-47-6
+:CCCC1=CC=CC=C1                                                                     :      3.3504:      3.1400:      2.5335:      0.6065:      0.0097:     YES     : 103-65-1
+:CC1=CC=C(C=C1)C                                                                    :      2.6796:      2.7600:      2.1304:      0.6296:      0.0144:     YES     : 106-42-3
+:C=CC1=CC=CC=C1                                                                     :      2.7580:      2.8600:      2.1775:      0.6825:      0.0107:     YES     : 100-42-5
+:C1=CC=C(C(=C1)C(C2=CC=C(C=C2)Cl)C(Cl)(Cl)Cl)Cl                                     :      9.6478:      5.7700:      6.3177:     -0.5477:      0.0952:     YES     : 789-02-6
+:C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)C(Cl)(Cl)Cl)Cl                                       :      9.4517:      5.4700:      6.1999:     -0.7299:      0.0894:     YES     : 50-29-3
+:COC1=CC=C(C=C1)C(C2=CC=C(C=C2)OC)C(Cl)(Cl)Cl                                       :      7.2263:      4.2600:      4.8626:     -0.6026:      0.1178:     YES     : 72-43-5
+:C1[C@@H]2[C@H](COS(=O)O1)[C@@]3(C(=C([C@]2(C3(Cl)Cl)Cl)Cl)Cl)Cl                    :      5.4132:      3.8700:      3.7731:      0.0969:     10.1405:     NO      : 959-98-8
+: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~:      6.1552:      4.5300:      4.2190:      0.3110:     26.0744:     NO      : 72-20-8
+:C1C=CC2C1C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl                                           :      6.7285:      5.6500:      4.5635:      1.0865:      2.0908:     YES     : 3734-48-3
+:CCOP(=S)(OCC)SCCSCC                                                                :      4.5145:      3.2000:      3.2330:     -0.0330:      0.1198:     YES     : 298-04-4
+:CCCSP(=O)(OCC)SCCC                                                                 :      4.4958:      2.2600:      3.2218:     -0.9618:      1.0906:     YES     : 13194-48-4
+:CN(C)S(=O)(=O)C1=CC=C(C=C1)OP(=S)(OC)OC                                            :      2.5454:      2.1800:      2.0498:      0.1302:      0.1834:     YES     : 52-85-7
+:CC1=C(C=CC(=C1)OP(=S)(OC)OC)[N+](=O)[O-]                                           :      2.2691:      2.8900:      1.8837:      1.0063:      2.1193:     YES     : 122-14-5
+:CCOP(=S)(OCC)OC1=CC(=C(C=C1Cl)Br)Cl                                                :      6.4388:      3.6000:      4.3894:     -0.7894:      0.1375:     YES     : 4824-78-6
+:CCOP(=S)(OCC)SCSP(=S)(OCC)OCC                                                      :      5.3198:      3.1700:      3.7170:     -0.5470:      1.1765:     YES     : 563-12-2
+:CC1=C(C=CC(=C1)OP(=S)(OC)OC)SC                                                     :      3.2502:      3.2200:      2.4733:      0.7467:      0.1234:     YES     : 55-38-9
+:CCOP(=S)(OCC)SCN1C2=C(C=C(C=C2)Cl)OC1=O                                            :      5.6986:      3.1500:      3.9446:     -0.7946:      1.1850:     YES     : 2310-17-0
+:CNC(=O)OC1=CC=CC2=CC=CC=C21                                                        :      3.9894:      1.0900:      2.9175:     -1.8275:      1.1060:     YES     : 63-25-2
+:CC(C)(/C=N/OC(=O)NC)SC                                                             :      1.8151:      0.3500:      1.6109:     -1.2609:      7.0991:     NO      : 116-06-3
+:C=C(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl                                                :      7.2206:      5.4800:      4.8592:      0.6208:      0.0683:     YES     : 2642-81-1
+:C1=CC=C(C=C1)O                                                                     :      0.6105:     -0.5300:      0.8871:     -1.4171:      0.0242:     YES     : 108-95-2
+:CCC1=CC=C(C=C1)O                                                                   :      1.7069:      0.6000:      1.5459:     -0.9459:      0.0254:     YES     : 123-07-9
+:C1=CC=C(C(=C1)O)Cl                                                                 :      0.9762:      0.5600:      1.1068:     -0.5468:      0.0376:     YES     : 95-57-8
+:CCNC1=NC(=NC(=N1)Cl)NC(C)(C)C                                                      :      5.4284:      4.2500:      3.7822:      0.4678:      4.1303:     NO      : 5915-41-3
+:C1=CC(=C(C=C1Br)Br)OC2=C(C=C(C=C2)Br)Br                                            :      7.7449:      5.8900:      5.1743:      0.7157:      1.1662:     YES     : 5436-43-1
+:COC1=CC=C(C=C1)Cl                                                                  :      2.4278:      2.3700:      1.9791:      0.3909:      0.0372:     YES     : 623-12-1
+:CCCCOP(=O)(OCCCC)OCCCC                                                             :      5.5586:      5.0000:      3.8605:      1.1395:      0.0836:     YES     : 126-73-8
+:CC1=CC=CC=C1OP(=O)(OC2=CC=CC=C2C)OC3=CC=CC=C3C                                     :      7.7465:      5.5000:      5.1752:      0.3248:      1.1368:     YES     : 78-30-8
+:C(Br)(Br)Br                                                                        :      3.6106:      1.8700:      2.6899:     -0.8199:      0.0805:     YES     : 75-25-2
+:C1=CC=C(C=C1)N                                                                     :      1.1416:      0.0100:      1.2062:     -1.1962:      0.0270:     YES     : 62-53-3
+:C1=CC=C(C=C1)[N+](=O)[O-]                                                          :      1.2718:      1.2100:      1.2845:     -0.0745:      2.0338:     YES     : 98-95-3
+:C1=CC=C2C(=C1)C=C3C=CC=CC3=N2                                                      :      5.2754:      3.1700:      3.6903:     -0.5203:      2.0611:     YES     : 260-94-6
+:C1=CC=C2C(=C1)C=CC3=CC=CC=C32                                                      :      6.6472:      3.8800:      4.5146:     -0.6346:      1.0535:     YES     : 85-01-8
+:C1=CC=C2C(=C1)C3=CC=CC4=C3C2=CC=C4                                                 :      5.9557:      4.3500:      4.0991:      0.2509:      5.0677:     NO      : 206-44-0
+:C1=CC=C2C(=C1)C=CC3=C2C=CC4=CC=CC=C43                                              :      8.5869:      4.9100:      5.6802:     -0.7702:      6.0649:     NO      : 218-01-9
+:CC1=C2C=CC3=CC=CC=C3C2=CC=C1                                                       :      5.4462:      4.5000:      3.7929:      0.7071:      0.0601:     YES     : 832-69-9
+:C1=CC=C(C=C1)C2=CC=C(C=C2)Cl                                                       :      5.4407:      4.6200:      3.7896:      0.8304:      0.0568:     YES     : 2051-62-9
+:C1=CC=C(C=C1)C2=C(C(=CC=C2)Cl)Cl                                                   :      6.3612:      4.8900:      4.3427:      0.5473:      0.0666:     YES     : 16605-91-7
+:C1=CC=C(C=C1)C2=CC(=CC(=C2)Cl)Cl                                                   :      6.5539:      4.9900:      4.4585:      0.5315:      0.0676:     YES     : 34883-41-5
+:C1=CC=C(C=C1)C2=C(C(=C(C=C2)Cl)Cl)Cl                                               :      7.0890:      5.3300:      4.7801:      0.5499:      0.0753:     YES     : 55702-46-0
+:C1=CC(=C(C(=C1)Cl)Cl)C2=CC=C(C=C2)Cl                                               :      7.2817:      5.3000:      4.8959:      0.4041:      0.0763:     YES     : 38444-85-8
+:C1=CC=C(C=C1)C2=CC(=C(C=C2Cl)Cl)Cl                                                 :      6.9293:      5.3300:      4.6842:      0.6458:      0.0743:     YES     : 15862-07-4
+:C1=CC=C(C=C1)C2=C(C=C(C=C2Cl)Cl)Cl                                                 :      6.7366:      5.1800:      4.5684:      0.6116:      0.0732:     YES     : 35693-92-6
+:C1=CC(=CC(=C1)Cl)C2=C(C(=C(C=C2)Cl)Cl)Cl                                           :      8.2022:      5.8900:      5.4490:      0.4410:      0.0861:     YES     : 74338-24-2
+:C1=CC(=C(C=C1C2=C(C=CC(=C2)Cl)Cl)Cl)Cl                                             :      7.8135:      5.7900:      5.2154:      0.5746:      0.0792:     YES     : 32598-11-1
+:C1=CC(=C(C(=C1)Cl)Cl)C2=CC(=C(C=C2Cl)Cl)Cl                                         :      8.7703:      6.1000:      5.7905:      0.3095:      0.0938:     YES     : 41464-51-1
+:C1=CC(=C(C(=C1)Cl)C2=C(C=C(C=C2Cl)Cl)Cl)Cl                                         :      8.5776:      6.0600:      5.6747:      0.3853:      0.0928:     YES     : 56558-16-8
+:C1=C(C(=CC(=C1Cl)Cl)Cl)C2=C(C(=C(C=C2Cl)Cl)Cl)Cl                                   :     10.1282:      5.6800:      6.6064:     -0.9264:      0.1076:     YES     : 52663-69-1
+:C1=C(C(=CC(=C1Cl)Cl)Cl)C2=C(C(=CC(=C2Cl)Cl)Cl)Cl                                   :     10.3209:      6.2800:      6.7222:     -0.4422:      0.1087:     YES     : 52663-68-0
+:C1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)C2=CC(=C(C(=C2Cl)Cl)Cl)Cl                               :     11.0487:      5.7600:      7.1595:     -1.3995:      0.1174:     YES     : 35694-08-7
+:CC1=C(C=C(C(=C1[N+](=O)[O-])OC)C(C)(C)C)[N+](=O)[O-]                               :      2.6215:      3.9100:      2.0955:      1.8145:      4.0904:     NO      : 73507-41-2
+:CC(=O)C1=C2CCC(C2=CC(=C1)C(C)(C)C)(C)C                                             :      6.1658:      3.9600:      4.2253:     -0.2653:      0.0840:     YES     : 13171-00-1
+:CC1C(C2=C(C1(C)C)C=C(C(=C2)C)C(=O)C)(C)C                                           :      6.0503:      3.7800:      4.1560:     -0.3760:      0.0846:     YES     : 15323-35-0
+:C1=CC(=C(C=C1Cl)O)OC2=C(C=C(C=C2)Cl)Cl                                             :      4.1814:      3.0200:      3.0329:     -0.0129:      0.1084:     YES     : 3380-34-5
+:CCCCC(CC)COC(=O)/C=C/C1=CC=C(C=C1)OC                                               :      5.2982:      4.7700:      3.7040:      1.0660:      6.0798:     NO      : 83834-59-7
+:CCCCC(CC)COC(=O)C(=C(C1=CC=CC=C1)C2=CC=CC=C2)C#N                                   :     10.0974:      4.9600:      6.5879:     -1.6279:      3.1110:     YES     : 6197-30-4
+:CC(=O)C1=CC=CC=C1                                                                  :      2.3717:      1.0400:      1.9454:     -0.9054:      0.0285:     YES     : 98-86-2
+:CC1=C(C=C(C=C1)N)C                                                                 :      1.2685:      1.0700:      1.2825:     -0.2125:      0.0376:     YES     : 95-64-7
+:C1=CC(=C(C=C1Cl)Cl)N                                                               :      2.6921:      1.6900:      2.1379:     -0.4479:      0.0419:     YES     : 554-00-7
+:C1=CC(=CC=C1O)F                                                                    :      0.5667:     -0.2800:      0.8607:     -1.1407:      3.0224:     YES     : 371-41-5
+:C1=CC=C(C=C1)CCO                                                                   :      2.1770:      0.1200:      1.8284:     -1.7084:      0.0270:     YES     : 60-12-8
-:C1=CC=C(C(=C1)Cl)Cl                                                                :      3.4219:      2.7000:      2.5765:      0.1235:      0.0272:     YES     : 95-50-1
-:C1=CC(=C(C(=C1)Cl)Cl)Cl                                                            :      4.3424:      3.3600:      3.1296:      0.2304:      0.0369:     YES     : 87-61-6
-:C1=C(C(=CC(=C1Cl)Cl)Cl)Cl                                                          :      4.9724:      4.0900:      3.5082:      0.5818:      0.0421:     YES     : 95-94-3
-:C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)Cl                                                  :      6.4812:      4.9000:      4.4148:      0.4852:      0.0627:     YES     : 118-74-1
-:CC1=CC=CC=C1Cl                                                                     :      2.9518:      3.0700:      2.2940:      0.7760:      0.0144:     YES     : 95-49-8
-:C1=CC=C(C=C1)I                                                                     :      1.6956:      2.7300:      1.5391:      1.1909:      2.0131:     YES     : 591-50-4
-:CC1=CC(=CC=C1)C                                                                    :      2.8723:      2.9500:      2.2462:      0.7038:      0.0154:     YES     : 108-38-3
-:CC(C)C1=CC=CC=C1                                                                   :      3.1946:      3.2500:      2.4399:      0.8101:      0.0129:     YES     : 98-82-8
-:CC1=CC(=C(C=C1)C)C                                                                 :      3.2647:      2.9400:      2.4820:      0.4580:      0.0191:     YES     : 95-63-6
-:CC1=CC(=CC(=C1)C)C                                                                 :      3.4574:      3.2500:      2.5978:      0.6522:      0.0202:     YES     : 108-67-8
-:C1=CC=C(C(=C1)C(C2=CC=C(C=C2)Cl)C(Cl)Cl)Cl                                         :      8.9132:      5.1600:      5.8763:     -0.7163:      0.0852:     YES     : 53-19-0
-:C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)C(Cl)Cl)Cl                                           :      8.7171:      5.1900:      5.7585:     -0.5685:      0.0794:     YES     : 72-54-8
-:C1[C@@H]2C=C[C@H]1[C@H]3[C@@H]2[C@]4(C(=C([C@@]3(C4(Cl)Cl)Cl)Cl)Cl)Cl              :      7.3892:      5.2500:      4.9605:      0.2895:     17.0715:     NO      : 309-00-2
-: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~:      6.1552:      4.7500:      4.2190:      0.5310:     26.0744:     NO      : 60-57-1
-:C1C(C2C3C1C4C5(C2(C(C3(C45Cl)Cl)(Cl)Cl)Cl)Cl)C=O                                   :      5.9312:      3.1500:      4.0844:     -0.9344:     12.1030:     NO      : 7421-93-4
-:C1=CC(C2C1C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl)Cl                                       :      7.9477:      4.2600:      5.2961:     -1.0361:      2.1001:     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       :      9.0659:      5.3000:      5.9680:     -0.6680:     10.1107:     NO      : 5103-73-1
-:CCOP(=S)(OCC)OC1=NC(=NC(=C1)C)C(C)C                                                :      5.5615:      3.4300:      3.8622:     -0.4322:      2.1419:     YES     : 333-41-5
-:CC(C)OP(=O)(OC(C)C)SCC1=CC=CC=C1                                                   :      5.2709:      2.6000:      3.6876:     -1.0876:      0.1003:     YES     : 26087-47-8
-:CCOP(=S)(OCC)OC1=NOC(=C1)C2=CC=CC=C2                                               :      4.8154:      3.2600:      3.4139:     -0.1539:      2.1460:     YES     : 18854-01-8
-:CCOP(=S)(OCC)SCSCC                                                                 :      3.9663:      3.1500:      2.9036:      0.2464:      0.1192:     YES     : 298-02-2
-:CCOP(=S)(OCC)OP(=S)(OCC)OCC                                                        :      4.2634:      3.2000:      3.0822:      0.1178:      0.1474:     YES     : 3689-24-5
-:CCOP(=S)(OCC)OC1=NC=CN=C1                                                          :      3.4176:      1.7000:      2.5739:     -0.8739:      2.1259:     YES     : 297-97-2
-:COC1=NN(C(=O)S1)CSP(=S)(OC)OC                                                      :      0.6553:      2.8500:      0.9140:      1.9360:      4.1664:     NO      : 950-37-8
-:CC1(C(C1C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C                               :      8.4657:      5.4700:      5.6074:     -0.1374:      1.1416:     YES     : 52645-53-1
-:CC1=CC(=CC=C1)O                                                                    :      1.3514:     -0.0300:      1.3323:     -1.3623:      0.0259:     YES     : 108-39-4
-:CC1=CC(=CC(=C1)O)C                                                                 :      1.3472:      0.4200:      1.3297:     -0.9097:      0.0355:     YES     : 108-68-9
-:C1=CC(=CC(=C1)Cl)O                                                                 :      1.7237:      0.3100:      1.5560:     -1.2460:      0.0350:     YES     : 108-43-0
-:C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)O                                                   :      4.5903:      2.6500:      3.2786:     -0.6286:      0.0696:     YES     : 87-86-5
-:CC(C)NC1=NC(=NC(=N1)SC)NC(C)C                                                      :      4.2868:      4.4400:      3.0962:      1.3438:      4.1432:     NO      : 7287-19-6
-:CCNC1=NC(=NC(=N1)SC)NC(C)C                                                         :      4.8154:      4.3300:      3.4139:      0.9161:      4.1443:     NO      : 834-12-8
-:CCNC1=NC(=NC(=N1)Cl)NC(C)C                                                         :      5.0293:      2.3400:      3.5424:     -1.2024:      4.1253:     NO      : 1912-24-9
-:C1=CC(=C(C=C1Br)Br)OC2=CC(=C(C=C2Br)Br)Br                                          :      8.7981:      6.3000:      5.8071:      0.4929:      2.1818:     YES     : 60348-60-9
-:C1=C(C(=CC(=C1Br)Br)Br)OC2=CC(=C(C=C2Br)Br)Br                                      :     10.1268:      6.5200:      6.6056:     -0.0856:      2.2132:     YES     : 68631-49-2
-:C1=C(C(=CC(=C1Br)Br)Br)OC2=C(C(=C(C=C2Br)Br)Br)Br                                  :     11.2628:      6.6100:      7.2882:     -0.6782:      2.2435:     YES     : 207122-16-5
-:C1=C2C(=CC(=C1Cl)Cl)OC3=CC(=C(C=C3O2)Cl)Cl                                         :      6.9604:      5.5900:      4.7028:      0.8872:      2.1092:     YES     : 1746-01-6
-:C1=C2C(=CC(=C1Cl)Cl)OC3=C(C(=C(C=C3O2)Cl)Cl)Cl                                     :      7.6882:      5.7100:      5.1402:      0.5698:      2.1180:     YES     : 40321-76-4
-:C1=C2C(=CC(=C1Cl)Cl)OC3=C(O2)C(=C(C(=C3Cl)Cl)Cl)Cl                                 :      8.0539:      5.8900:      5.3599:      0.5301:      2.1313:     YES     : 39227-28-6
-:CC(C)COP(=O)(OCC(C)C)OCC(C)C                                                       :      5.0911:      4.6800:      3.5796:      1.1004:      0.0930:     YES     : 126-71-6
-:CC1=CC(=CC=C1)OP(=O)(OC2=CC=CC(=C2)C)OC3=CC=CC(=C3)C                               :      9.0829:      5.7700:      5.9783:     -0.2083:      1.1539:     YES     : 563-04-2
-:CC(=O)OC1=CC=CC=C1                                                                 :      1.2798:      0.8600:      1.2893:     -0.4293:      0.0461:     YES     : 122-79-2
-:C(C(Cl)Cl)(Cl)Cl                                                                   :      3.8890:      2.1700:      2.8572:     -0.6872:      0.0323:     YES     : 79-34-5
-:C1=CC(=CC=C1N)Cl                                                                   :      1.9035:      0.8400:      1.6641:     -0.8241:      1.0295:     YES     : 106-47-8
-:C1=CC=C2C(=C1)C=CC3=CC4=C(C=CC5=CC=CC=C54)C=C32                                    :     10.3676:      5.6800:      6.7503:     -1.0703:     12.0652:     NO      : 53-70-3
-:C1=CC=C(C(=C1)C2=C(C=C(C=C2Cl)Cl)Cl)Cl                                             :      7.6571:      5.6100:      5.1215:      0.4885:      0.0830:     YES     : 62796-65-0
-:C1=CC(=C(C(=C1)Cl)Cl)C2=CC(=C(C=C2)Cl)Cl                                           :      8.2022:      5.9200:      5.4490:      0.4710:      0.0861:     YES     : 41464-43-1
-:C1=CC(=CC=C1C2=C(C(=C(C=C2)Cl)Cl)Cl)Cl                                             :      7.8135:      5.8600:      5.2154:      0.6446:      0.0792:     YES     : 33025-41-1
-:C1=CC(=C(C=C1Cl)Cl)C2=CC(=C(C(=C2)Cl)Cl)Cl                                         :      8.8322:      5.6000:      5.8276:     -0.2276:      0.0912:     YES     : 65510-44-3
-:C1=CC(=C(C(=C1)Cl)C2=C(C(=C(C=C2Cl)Cl)Cl)Cl)Cl                                     :      9.4981:      6.6000:      6.2278:      0.3722:      0.1025:     YES     : 74472-40-5
-:C1=C(C=C(C(=C1C2=CC(=C(C=C2Cl)Cl)Cl)Cl)Cl)Cl                                       :      9.1094:      6.6600:      5.9942:      0.6658:      0.0956:     YES     : 51908-16-8
-:C1=C(C=C(C(=C1Cl)C2=C(C=C(C=C2Cl)Cl)Cl)Cl)Cl                                       :      9.0149:      6.5600:      5.9374:      0.6226:      0.0969:     YES     : 33979-03-2
-:C1=CC(=C(C(=C1C2=CC(=C(C(=C2)Cl)Cl)Cl)Cl)Cl)Cl                                     :      9.6545:      5.3500:      6.3217:     -0.9717:      0.0987:     YES     : 69782-90-7
-:C1=C(C=C(C(=C1Cl)Cl)Cl)C2=CC(=C(C=C2Cl)Cl)Cl                                       :      9.2076:      5.3100:      6.0532:     -0.7432:      0.0979:     YES     : 52663-72-6
-:C1=C(C=C(C(=C1Cl)Cl)Cl)C2=CC(=C(C(=C2)Cl)Cl)Cl                                     :      9.5600:      5.3200:      6.2650:     -0.9450:      0.1000:     YES     : 32774-16-6
-:C1=CC(=C(C(=C1C2=C(C(=CC(=C2Cl)Cl)Cl)Cl)Cl)Cl)Cl                                   :     10.2226:      6.1000:      6.6631:     -0.5631:      0.1064:     YES     : 52663-70-4
-:C1=C(C(=CC(=C1Cl)Cl)Cl)C2=CC(=C(C(=C2Cl)Cl)Cl)Cl                                   :     10.3209:      6.3000:      6.7222:     -0.4222:      0.1087:     YES     : 35065-29-3
-:C1=C(C(=C(C(=C1Cl)Cl)C2=C(C(=CC(=C2Cl)Cl)Cl)Cl)Cl)Cl                               :     11.0487:      6.5800:      7.1595:     -0.5795:      0.1174:     YES     : 2136-99-4
-:C1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl                           :     11.7765:      6.6000:      7.5969:     -0.9969:      0.1261:     YES     : 40186-72-9
-:CCCCCCCC                                                                           :      4.0698:      4.7000:      2.9658:      1.7342:      0.0042:     YES     : 111-65-9
-:CC1COCC2=CC3=C(C=C12)C(C(C3(C)C)C)(C)C                                             :      7.1481:      3.9700:      4.8156:     -0.8456:      2.0835:     YES     : 1222-05-5
-:CC1CC(C2=C(C1(C)C)C=C(C(=C2)C(=O)C)C)(C)C                                          :      6.5985:      4.0100:      4.4854:     -0.4754:      0.0852:     YES     : 21145-77-7
-:COC1=C(C=CC(=C1)Cl)OC2=C(C=C(C=C2)Cl)Cl                                            :      5.9235:      3.6200:      4.0797:     -0.4597:      0.1126:     YES     : 4640-01-1
-:CC(C)(C)NC1=NC(=NC(=N1)NC2CC2)SC                                                   :      4.4132:      3.6000:      3.1722:      0.4278:      4.1712:     NO      : 28159-98-0
-:CCCCC(CC)COC(=O)C1=CC=CC=C1O                                                       :      4.7323:      4.7000:      3.3639:      1.3361:      1.0605:     YES     : 118-60-5
-:CC1CC(CC(C1)(C)C)OC(=O)C2=CC=CC=C2O                                                :      4.0629:      4.5500:      2.9617:      1.5883:      1.0933:     YES     : 118-56-9
-:CC(=O)C1=CC=C(C=C1)Cl                                                              :      3.1672:      1.6400:      2.4234:     -0.7834:      0.0380:     YES     : 99-91-2
-:CC1=CC=CC=C1C(=O)OC                                                                :      1.5093:      2.1500:      1.4272:      0.7228:      0.0461:     YES     : 89-71-4
-:C1=CC(=CC(=C1)Br)O                                                                 :      2.1319:      0.4600:      1.8013:     -1.3413:      0.0566:     YES     : 591-20-8
-:C1=CC=C(C=C1)CO                                                                    :      1.6288:     -0.3500:      1.4990:     -1.8490:      0.0264:     YES     : 100-51-6
-:CC1=CC(=CC=C1)CO                                                                   :      2.3697:      0.1700:      1.9442:     -1.7742:      0.0280:     YES     : 587-03-1
-:C1=C(C(=CC(=C1Cl)Cl)Cl)N                                                           :      3.6126:      2.0800:      2.6911:     -0.6111:      0.0516:     YES     : 636-30-6
#:C1=CC=CC=C1                                                                        :      1.7058:      1.9900:      1.5453:      0.4447:      0.0079:     YES     : 71-43-2
#:CCC1=CC=CC=C1                                                                      :      2.8022:      2.7900:      2.2041:      0.5859:      0.0091:     YES     : 100-41-4
#:C1=CC=C(C(=C1)C(=C(Cl)Cl)C2=CC=C(C=C2)Cl)Cl                                        :      9.0617:      5.8900:      5.9655:     -0.0755:      0.0878:     YES     : 3424-82-6
#:C1(C(C(C(C(C1Cl)Cl)Cl)Cl)Cl)Cl                                                     :      6.0357:      3.0400:      4.1471:     -1.1071:      0.0549:     YES     : 319-84-6
#:[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     :      6.8029:      4.5900:      4.6082:     -0.0182:     19.0940:     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           :      8.0194:      5.5000:      5.3392:      0.1608:     10.1014:     NO      : 5103-74-2
#:COP(=O)(OC)OC=C(Cl)Cl                                                              :      2.7748:      1.9500:      2.1877:     -0.2377:      0.0934:     YES     : 62-73-7
#:COP(=S)(OC)OC1=CC(=C(C=C1Cl)Cl)Cl                                                  :      4.9342:      3.5400:      3.4852:      0.0548:      0.1147:     YES     : 299-84-3
#:COP(=S)(OC)OC1=CC=C(C=C1)[N+](=O)[O-]                                              :      2.1541:      2.0700:      1.8147:      0.2553:      2.1161:     YES     : 298-00-0
#:CCCSP(=S)(OCC)OC1=C(C=C(C=C1)Cl)Cl                                                 :      5.6725:      4.0000:      3.9289:      0.0711:      1.1132:     YES     : 34643-46-4
#:CCOP(=S)(OCC)OC1=C(C=C(C=C1)Cl)Cl                                                  :      5.2078:      3.2900:      3.6497:     -0.3597:      0.1097:     YES     : 97-17-6
#:CC1(CC2=C(O1)C(=CC=C2)OC(=O)NC)C                                                   :      1.7261:      0.7700:      1.5574:     -0.7874:      1.1272:     YES     : 1563-66-2
#:C1=CC(=CC=C1C(CCl)C2=CC=C(C=C2)Cl)Cl                                               :      7.7081:      4.7900:      5.1522:     -0.3622:      1.0687:     YES     : 2642-80-0
#:CCCCCCCCCC1=CC=CC=C1O                                                              :      5.9405:      3.4900:      4.0899:     -0.5999:      1.0188:     YES     : 25154-52-3
#:CC(C)(C)CC(C)(C)C1=CC=CC=C1O                                                       :      4.7825:      3.2800:      3.3941:     -0.1141:      1.0334:     YES     : 27193-28-8
#:CCCCC(CC)COP(=O)(OC1=CC=CC=C1)OC2=CC=CC=C2                                         :      8.4369:      5.3900:      5.5901:     -0.2001:      0.1278:     YES     : 1241-94-7
#:C1=CC=C(C=C1)OP(=O)(OC2=CC=CC=C2)OC3=CC=CC=C3                                      :      7.3752:      4.9400:      4.9521:     -0.0121:      0.1434:     YES     : 115-86-6
#:CC1=CC=C(C=C1)OP(=O)(OC2=CC=C(C=C2)C)OC3=CC=C(C=C3)C                               :      8.5048:      5.8500:      5.6309:      0.2191:      1.1508:     YES     : 78-32-0
#:CC(Cl)(Cl)Cl                                                                       :      3.1612:      2.7500:      2.4198:      0.3302:      0.0236:     YES     : 71-55-6
#:C(C(Cl)(Cl)Cl)Cl                                                                   :      3.8890:      2.6600:      2.8572:     -0.1972:      0.0323:     YES     : 630-20-6
#:C(=C(Cl)Cl)Cl                                                                      :      3.3029:      2.4100:      2.5050:     -0.0950:      0.0249:     YES     : 79-01-6
#:C(Cl)(Br)Br                                                                        :      3.2023:      2.1600:      2.4446:     -0.2846:      0.0589:     YES     : 124-48-1
#:C1=CC=C(C(=C1)N)Cl                                                                 :      1.2830:      1.0400:      1.2912:     -0.2512:      0.0416:     YES     : 95-51-2
#:C1=CC(=C(C=C1N)Cl)Cl                                                               :      2.6313:      1.3900:      2.1014:     -0.7114:      1.0383:     YES     : 95-76-1
#:C1=CC=C(C=C1)C#N                                                                   :      2.1876:      1.0400:      1.8348:     -0.7948:      3.0208:     YES     : 100-47-0
#:C1=CC=C2C=CC=CC2=C1                                                                :      3.2102:      2.9900:      2.4493:      0.5407:      0.0422:     YES     : 91-20-3
#:C1CC2=CC=CC3=C2C1=CC=C3                                                            :      4.7024:      3.5500:      3.3459:      0.2041:      0.0531:     YES     : 83-32-9
#:C1=CC=C2C=C3C=CC=CC3=CC2=C1                                                        :      4.8980:      3.9700:      3.4635:      0.5065:      0.0595:     YES     : 120-12-7
#:C1=CC=C2C3=C4C(=CC=C3)C5=CC=CC=C5C4=CC2=C1                                         :      8.2585:      5.2300:      5.4829:     -0.2529:     13.0668:     NO      : 205-99-2
#:C1=CC=C2C=C3C4=CC=CC5=C4C(=CC=C5)C3=CC2=C1                                         :      7.4433:      5.3300:      4.9930:      0.3370:     12.0689:     NO      : 207-08-9
#:C1=CC2=C3C(=C1)C4=CC=CC5=C4C6=C(C=C5)C=CC(=C36)C=C2                                :      7.7241:      5.5400:      5.1618:      0.3782:     18.0747:     NO      : 191-24-2
#:C1=CC=C2C(=C1)C3=C4C2=CC5=CC=CC6=C5C4=C(C=C6)C=C3                                  :      9.1235:      5.6700:      6.0027:     -0.3327:     18.0739:     NO      : 193-39-5
#:CC1=CC=CC2=CC=CC=C12                                                               :      4.6738:      3.2600:      3.3288:     -0.0688:      1.0339:     YES     : 90-12-0
#:CC1=C(C2=CC=CC=C2C=C1)C                                                            :      4.1840:      3.4700:      3.0344:      0.4356:      0.0486:     YES     : 573-98-8
#:CC1=CC2=C(C=C1)C=C(C=C2)C                                                          :      4.5668:      3.5900:      3.2645:      0.3255:      0.0510:     YES     : 581-42-0
#:C1=CC=C(C=C1)C2=CC=CC=C2Cl                                                         :      5.2810:      4.1600:      3.6937:      0.4663:      0.0558:     YES     : 2051-60-7
#:C1=CC=C(C(=C1)C2=CC=CC=C2Cl)Cl                                                     :      6.2015:      4.5200:      4.2468:      0.2732:      0.0655:     YES     : 13029-08-8
#:C1=CC=C(C(=C1)C2=CC=C(C=C2)Cl)Cl                                                   :      6.3612:      4.2100:      4.3427:     -0.1327:      0.0666:     YES     : 34883-43-7
#:C1=CC=C(C(=C1)C2=C(C(=CC=C2)Cl)Cl)Cl                                               :      7.2817:      5.1200:      4.8959:      0.2241:      0.0763:     YES     : 38444-78-9
#:C1=CC=C(C(=C1)C2=C(C=C(C=C2)Cl)Cl)Cl                                               :      7.0890:      4.8500:      4.7801:      0.0699:      0.0753:     YES     : 37680-66-3
#:C1=CC(=CC=C1C2=C(C=C(C=C2)Cl)Cl)Cl                                                 :      6.8929:      5.0600:      4.6623:      0.3977:      0.0695:     YES     : 7012-37-5
#:C1=CC(=CC=C1C2=C(C=CC(=C2)Cl)Cl)Cl                                                 :      7.0857:      5.3600:      4.7781:      0.5819:      0.0705:     YES     : 16606-02-3
#:C1=CC(=CC(=C1)Cl)C2=CC(=C(C=C2)Cl)Cl                                               :      7.4744:      5.2700:      5.0117:      0.2583:      0.0774:     YES     : 37680-69-6
#:C1=CC(=CC=C1C2=CC(=C(C=C2)Cl)Cl)Cl                                                 :      7.0857:      5.2300:      4.7781:      0.4519:      0.0705:     YES     : 38444-90-5
#:C1=CC=C(C(=C1)C2=C(C(=C(C=C2)Cl)Cl)Cl)Cl                                           :      8.0095:      5.4900:      5.3332:      0.1568:      0.0851:     YES     : 52663-59-9
#:C1=CC(=C(C=C1Cl)Cl)C2=C(C=C(C=C2)Cl)Cl                                             :      7.7190:      5.6900:      5.1587:      0.5313:      0.0804:     YES     : 2437-79-8
#:C1=CC(=C(C=C1C2=C(C=C(C=C2)Cl)Cl)Cl)Cl                                             :      7.6207:      5.4900:      5.0996:      0.3904:      0.0782:     YES     : 32598-10-0
#:C1=CC(=C(C=C1C2=CC(=C(C=C2)Cl)Cl)Cl)Cl                                             :      7.8135:      5.3100:      5.2154:      0.0946:      0.0792:     YES     : 32598-13-3
#:C1=CC(=C(C(=C1)Cl)Cl)C2=C(C(=CC(=C2)Cl)Cl)Cl                                       :      9.1227:      6.0200:      6.0022:      0.0178:      0.0958:     YES     : 60145-20-2
#:C1=CC(=C(C=C1Cl)C2=C(C=CC(=C2Cl)Cl)Cl)Cl                                           :      8.4798:      5.7700:      5.6159:      0.1541:      0.0892:     YES     : 38379-99-6
#:C1=CC(=C(C=C1C2=C(C=CC(=C2Cl)Cl)Cl)Cl)Cl                                           :      8.3816:      5.9800:      5.5569:      0.4231:      0.0869:     YES     : 38380-03-9
#:C1=CC(=CC(=C1)Cl)C2=C(C(=CC(=C2Cl)Cl)Cl)Cl                                         :      8.9631:      5.6400:      5.9063:     -0.2663:      0.0948:     YES     : 74472-36-9
#:C1=CC(=CC=C1C2=CC(=C(C(=C2Cl)Cl)Cl)Cl)Cl                                           :      8.5743:      5.6000:      5.6727:     -0.0727:      0.0879:     YES     : 74472-37-0
#:C1=CC(=C(C=C1C2=C(C=C(C=C2Cl)Cl)Cl)Cl)Cl                                           :      8.1889:      5.5200:      5.4411:      0.0789:      0.0859:     YES     : 56558-17-9
#:C1=CC(=C(C=C1C2=CC(=C(C(=C2)Cl)Cl)Cl)Cl)Cl                                         :      8.7340:      5.6700:      5.7686:     -0.0986:      0.0890:     YES     : 57465-28-8
#:C1=CC(=C(C(=C1C2=C(C(=C(C=C2)Cl)Cl)Cl)Cl)Cl)C                                      :      9.0918:      6.2100:      5.9836:      0.2264:      0.0941:     YES     : 38380-07-3
#:C1=CC(=C(C(=C1Cl)C2=C(C(=CC(=C2)Cl)Cl)Cl)Cl)Cl                                     :      9.7527:      6.4800:      6.3808:      0.0992:      0.1010:     YES     : 52744-13-5
#:C1=CC(=C(C=C1Cl)Cl)C2=CC(=C(C(=C2Cl)Cl)Cl)Cl                                       :      9.4004:      6.7200:      6.1690:      0.5510:      0.0989:     YES     : 35694-06-5
#:C1=CC(=C(C=C1Cl)C2=CC(=C(C(=C2Cl)Cl)Cl)Cl)Cl                                       :      9.4004:      6.6100:      6.1690:      0.4410:      0.0989:     YES     : 52712-04-6
#:C1=CC(=C(C(=C1Cl)C2=CC(=C(C=C2Cl)Cl)Cl)Cl)Cl                                       :      9.4004:      6.3300:      6.1690:      0.1610:      0.0989:     YES     : 38380-04-0
#:C1=C(C=C(C(=C1Cl)C2=CC(=C(C=C2Cl)Cl)Cl)Cl)Cl                                       :      9.2076:      6.0300:      6.0532:     -0.0232:      0.0979:     YES     : 60145-22-4
#:C1=CC(=C(C(=C1C2=CC(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl)Cl                                   :     10.2226:      6.3600:      6.6631:     -0.3031:      0.1064:     YES     : 35065-30-6
#:C1=CC(=C(C(=C1C2=C(C(=C(C=C2Cl)Cl)Cl)Cl)Cl)Cl)Cl                                   :     10.0299:      6.7800:      6.5473:      0.2327:      0.1054:     YES     : 52663-71-5
#:C1=C(C=C(C(=C1Cl)C2=CC(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl                                   :     10.1282:      6.9600:      6.6064:      0.3536:      0.1076:     YES     : 60145-23-5
#:C1=CC(=C(C=C1Cl)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl                                   :     10.1282:      6.8600:      6.6064:      0.2536:      0.1076:     YES     : 52712-05-7
#:CC1C(C2=C(C1(C)C)C=C(C(=C2)C(=O)C)C)C(C)C                                          :      6.5917:      4.3600:      4.4813:     -0.1213:      0.0839:     YES     : 68140-48-7
#:CC1C(C2=C(C1(C)C)C(=O)CCC2)(C)C                                                    :      4.6132:      3.4600:      3.2923:      0.1677:      0.0724:     YES     : 33704-61-9
#:CC1CC2=C(CC1(C)C(=O)C)C(CCC2)(C)C                                                  :      5.7096:      3.6300:      3.9512:     -0.3212:      0.0736:     YES     : 54464-57-2
#:CC1=CC=C(C=C1)/C=C/2\C3CCC(C2=O)(C3(C)C)C                                          :      5.3325:      3.3900:      3.7246:     -0.3346:     10.0768:     NO      : 38102-62-4
#:COC1=CC(=C(C=C1)C(=O)C2=CC=CC=C2)O                                                 :      3.7866:      3.0800:      2.7956:      0.2844:      0.1044:     YES     : 131-57-7
