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=3
The number of active SMILES attributes (ASA) =37

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 = 59.12

Intercept (c0) and slope (c1) calculated for each set individually:
Training set   : c0=   1.04832 c1=   0.49409
InvTraining set: c0=   1.09969 c1=   0.46843
Calibration set: c0=   1.15981 c1=   0.47979

Slope and intesept calculated with training set give the model:

%%%
Endpoint =   1.0483235 ( 0.0291210) +    0.4940945 ( 0.0043414) * 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
                                 :  0.7843:  0.7643:  0.9646
                                1:  0.0313:  0.0120:  0.0021
                                2:  0.0010:  0.0033:  0.0028
                                3:  0.0268:  0.0019:  0.0031
                                4:  0.0157:  0.0085:  0.0378
                                5:  0.0022:  0.0000:  0.0080
                                6:  0.0075:  0.0006:  0.0115
                                7:  0.0065:  0.0024:  0.0007
                                8:  0.0581:  0.0506:  0.0129
                                9:  0.0000:  0.0089:  0.0823
                               10:  0.0198:  0.0092:  0.0145
Rr2, i.e. average randomized R   :  0.0169:  0.0097:  0.0176
   CRp2=R*sqrt(R2-Rr2) [1]       :  0.7758:  0.7594:  0.9558:

 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          =    0.9646
r02         =    0.9646
rr02        =    0.9637
(r2-r02)/r2 =    0.0000 should be < 0.1 [1]
(r2-rr02)/r2=    0.0010 should be < 0.1 [1]
k           =    0.9966 should be 0.85 <  k < 1.15 [1]
kk          =    0.9995 should be 0.85 < kk < 1.15 [1]
Rm2(test)   =    0.9613 should be > 0.5 [2]

n           =      70
r2          =    0.9646
r02         =    0.9637
rr02        =    0.9646
(r2-r02)/r2 =    0.0010 should be < 0.1 [1]
(r2-rr02)/r2=    0.0000 should be < 0.1 [1]
k           =    0.9995 should be 0.85 <  k < 1.15 [1]
kk          =    0.9966 should be 0.85 < kk < 1.15 [1]
R*m2(test)  =    0.9351 should be > 0.5 [2]

Average Rm2 = 0.9482 should be larger 0.5 [3]
Delta Rm2 = 0.0262 should be lower 0.2 [3]
$$$
        :  n :  R2   :  CCC  :  IIC  :  CII  :  Q2   : CCCP  :  Q2F1 :  Q2F2 :  Q2F3 : <Rm2> :  RMSE  :    MAE :  F     
       A:  71: 0.7843: 0.8791: 0.6115: 0.8969: 0.7696: 0.5318:       :       :       :       :   0.865:   0.742:      251
       P:  71: 0.7643: 0.8700: 0.7855: 0.8921: 0.7494: 0.4634:       :       :       :       :   0.953:   0.830:      224
       C:  70: 0.9646: 0.9820: 0.9321: 0.9800: 0.9625: 0.9063: 0.9684: 0.9636: 0.9760: 0.9482:   0.295:   0.247:     1852

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 ] =       3.5253
 AD = Applicability domain

 :SMILES                                                                         :   DCW(3,15):        Expr:        Calc:   Expr-Calc:DefectSMILES:     AD      : ID 
+:C1=CC=C(C(=C1)Cl)Cl                                                            :      2.6841:      2.7000:      2.3745:      0.3255:      0.0212:     YES     : 95-50-1
+:C1=CC(=CC(=C1)Cl)Cl                                                            :      3.0277:      3.2900:      2.5443:      0.7457:      0.0222:     YES     : 541-73-1
+:C1=CC(=C(C(=C1)Cl)Cl)Cl                                                        :      3.8285:      3.3600:      2.9399:      0.4201:      0.0286:     YES     : 87-61-6
+:C1=CC(=C(C=C1Cl)Cl)Cl                                                          :      3.8062:      3.4500:      2.9289:      0.5211:      0.0252:     YES     : 120-82-1
+:C1=C(C=C(C=C1Cl)Cl)Cl                                                          :      3.4625:      3.5700:      2.7591:      0.8109:      0.0242:     YES     : 108-70-3
+:C1=C(C=C(C(=C1Cl)Cl)Cl)Cl                                                      :      4.6069:      4.1800:      3.3246:      0.8554:      0.0316:     YES     : 634-90-2
+:C1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl                                                  :      5.7513:      4.3500:      3.8900:      0.4600:      0.0390:     YES     : 608-93-5
+:C1=CC=C(C=C1)Cl                                                                :      1.5397:      2.4000:      1.8091:      0.5909:      0.0138:     YES     : 108-90-7
+:CC1=CC=C(C=C1)Cl                                                               :      2.0755:      2.8700:      2.0738:      0.7962:      0.0142:     YES     : 106-43-4
+:CC1=CC(=C(C=C1Cl)Cl)Cl                                                         :      4.3420:      4.1700:      3.1937:      0.9763:      0.0256:     YES     : 6639-30-1
+:C1=CC=C(C=C1)Br                                                                :      1.2852:      2.5100:      1.6833:      0.8267:      2.0108:     YES     : 108-86-1
+:CC1=CC=CC=C1C                                                                  :      2.0307:      2.7000:      2.0517:      0.6483:      0.0070:     YES     : 95-47-6
+:CCCC1=CC=CC=C1                                                                 :      3.0992:      3.1400:      2.5796:      0.5604:      0.0079:     YES     : 103-65-1
+:CC1=CC=C(C=C1)C                                                                :      1.9685:      2.7600:      2.0210:      0.7390:      0.0119:     YES     : 106-42-3
+:C=CC1=CC=CC=C1                                                                 :      2.7424:      2.8600:      2.4033:      0.4567:      0.0089:     YES     : 100-42-5
+:C1=CC=C(C(=C1)C(C2=CC=C(C=C2)Cl)C(Cl)(Cl)Cl)Cl                                 :     10.1398:      5.7700:      6.0584:     -0.2884:      0.0823:     YES     : 789-02-6
+:C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)C(Cl)(Cl)Cl)Cl                                   :     10.2020:      5.4700:      6.0891:     -0.6191:      0.0774:     YES     : 50-29-3
+:COC1=CC=C(C=C1)C(C2=CC=C(C=C2)OC)C(Cl)(Cl)Cl                                   :      8.1890:      4.2600:      5.0944:     -0.8344:      0.0949:     YES     : 72-43-5
+:C1(C(C(C(C(C1Cl)Cl)Cl)Cl)Cl)Cl                                                 :      4.2446:      3.0400:      3.1456:     -0.1056:      0.0413:     YES     : 319-84-6
+:C1C=CC2C1C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl                                       :      7.1899:      5.6500:      4.6008:      1.0492:      2.0938:     YES     : 3734-48-3
+:CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC                                               :      3.2937:      2.3200:      2.6757:     -0.3557:      1.1080:     YES     : 121-75-5
+:CCCSP(=O)(OCC)SCCC                                                             :      4.2496:      2.2600:      3.1480:     -0.8880:      1.0635:     YES     : 13194-48-4
+:CC1=C(C=CC(=C1)OP(=S)(OC)OC)[N+](=O)[O-]                                       :      2.2277:      2.8900:      2.1490:      0.7410:      2.0887:     YES     : 122-14-5
+:CCOP(=S)(OCC)OC1=CC(=C(C=C1Cl)Br)Cl                                            :      6.1081:      3.6000:      4.0663:     -0.4663:      3.0792:     YES     : 4824-78-6
+:CCOP(=S)(OCC)SCSP(=S)(OCC)OCC                                                  :      6.2654:      3.1700:      4.1440:     -0.9740:      1.1182:     YES     : 563-12-2
+:CC1=C(C=CC(=C1)OP(=S)(OC)OC)SC                                                 :      3.0260:      3.2200:      2.5434:      0.6766:      0.0836:     YES     : 55-38-9
+:CCOP(=O)(NC(C)C)OC1=CC(=C(C=C1)SC)C                                            :      5.3097:      2.8000:      3.6718:     -0.8718:      0.1009:     YES     : 22224-92-6
+:CNC(=O)OC1=CC=CC2=CC=CC=C21                                                    :      4.5390:      1.0900:      3.2910:     -2.2010:      1.0777:     YES     : 63-25-2
+:CC(C)(/C=N/OC(=O)NC)SC                                                         :      1.7906:      0.3500:      1.9331:     -1.5831:      7.0717:     NO      : 116-06-3
+:CC1(CC2=C(O1)C(=CC=C2)OC(=O)NC)C                                               :      0.9812:      0.7700:      1.5331:     -0.7631:      1.0999:     YES     : 1563-66-2
+:C=C(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl                                            :      7.7267:      5.4800:      4.8660:      0.6140:      0.0597:     YES     : 2642-81-1
+:C1=CC=C(C=C1)O                                                                 :     -0.2463:     -0.5300:      0.9266:     -1.4566:      0.0170:     YES     : 108-95-2
+:CCC1=CC=C(C=C1)O                                                               :      0.8254:      0.6000:      1.4562:     -0.8562:      0.0179:     YES     : 123-07-9
+:CCC(C)NC1=NC(=NC(=N1)NCC)Cl                                                    :      4.2540:      3.6400:      3.1502:      0.4898:      4.0881:     NO      : 7286-69-3
+:C1=CC(=C(C=C1Br)Br)OC2=C(C=C(C=C2)Br)Br                                        :      6.7985:      5.8900:      4.4074:      1.4826:     11.0608:     NO      : 5436-43-1
+:CCCCOP(=O)(OCCCC)OCCCC                                                         :      5.1934:      5.0000:      3.6143:      1.3857:      0.0643:     YES     : 126-73-8
+:CC1=CC=CC=C1OP(=O)(OC2=CC=CC=C2C)OC3=CC=CC=C3C                                 :      8.0584:      5.5000:      5.0299:      0.4701:      1.1394:     YES     : 78-30-8
+:CC(Cl)(Cl)Cl                                                                   :      2.7444:      2.7500:      2.4043:      0.3457:      0.0199:     YES     : 71-55-6
+:C1=CC=C(C=C1)N                                                                 :      0.2630:      0.0100:      1.1783:     -1.1683:      0.0248:     YES     : 62-53-3
+:C1=CC=C(C=C1)C#N                                                               :      1.2410:      1.0400:      1.6615:     -0.6215:      3.0172:     YES     : 100-47-0
+:C1=CC=C2C(=C1)C=CC3=CC=CC=C32                                                  :      6.9089:      3.8800:      4.4620:     -0.5820:      1.0687:     YES     : 85-01-8
+:C1=CC=C2C(=C1)C=CC3=C2C=CC4=CC=CC=C43                                          :      8.4680:      4.9100:      5.2323:     -0.3223:      6.0749:     NO      : 218-01-9
+:C1=CC=C2C3=C4C(=CC2=C1)C=CC5=C4C(=CC=C5)C=C3                                   :      8.8928:      5.2700:      5.4422:     -0.1722:     12.0869:     NO      : 50-32-8
+:CC1=C2C=CC3=CC=CC=C3C2=CC=C1                                                   :      5.8069:      4.5000:      3.9175:      0.5825:      0.0795:     YES     : 832-69-9
+:C1=CC=C(C=C1)C2=CC=C(C=C2)Cl                                                   :      5.6752:      4.6200:      3.8524:      0.7676:      0.0509:     YES     : 2051-62-9
+:C1=CC=C(C=C1)C2=C(C(=CC=C2)Cl)Cl                                               :      6.8196:      4.8900:      4.4178:      0.4722:      0.0584:     YES     : 16605-91-7
+:C1=CC=C(C=C1)C2=C(C=CC=C2Cl)Cl                                                 :      6.3065:      4.5000:      4.1643:      0.3357:      0.0534:     YES     : 33146-45-1
+:C1=CC=C(C=C1)C2=CC(=CC(=C2)Cl)Cl                                               :      7.1633:      4.9900:      4.5876:      0.4024:      0.0594:     YES     : 34883-41-5
+:C1=CC=C(C=C1)C2=C(C(=C(C=C2)Cl)Cl)Cl                                           :      7.6203:      5.3300:      4.8135:      0.5165:      0.0648:     YES     : 55702-46-0
+:C1=CC=C(C=C1)C2=CC(=C(C=C2Cl)Cl)Cl                                             :      7.4509:      5.3300:      4.7298:      0.6002:      0.0608:     YES     : 15862-07-4
+:C1=CC=C(C=C1)C2=C(C=C(C=C2Cl)Cl)Cl                                             :      7.1072:      5.1800:      4.5600:      0.6200:      0.0598:     YES     : 35693-92-6
+:C1=CC(=CC=C1C2=C(C=CC(=C2)Cl)Cl)Cl                                             :      8.0261:      5.3600:      5.0140:      0.3460:      0.0609:     YES     : 16606-02-3
+:C1=CC(=CC(=C1)Cl)C2=C(C(=C(C=C2)Cl)Cl)Cl                                       :      9.1084:      5.8900:      5.5487:      0.3413:      0.0732:     YES     : 74338-24-2
+:C1=CC(=C(C=C1C2=C(C=CC(=C2)Cl)Cl)Cl)Cl                                         :      8.8269:      5.7900:      5.4096:      0.3804:      0.0674:     YES     : 32598-11-1
+:C1=CC(=C(C(=C1)Cl)C2=C(C=C(C=C2Cl)Cl)Cl)Cl                                     :      9.3960:      6.0600:      5.6908:      0.3692:      0.0747:     YES     : 56558-16-8
+:C1=CC(=C(C=C1C2=C(C=CC(=C2Cl)Cl)Cl)Cl)Cl                                       :      9.4582:      5.9800:      5.7216:      0.2584:      0.0698:     YES     : 38380-03-9
+:C1=CC(=C(C(=C1)Cl)C2=C(C(=C(C=C2Cl)Cl)Cl)Cl)Cl                                 :     10.5404:      6.6000:      6.2563:      0.3437:      0.0821:     YES     : 74472-40-5
+:C1=CC(=C(C=C1C2=C(C(=CC(=C2Cl)Cl)Cl)Cl)Cl)Cl                                   :     10.6026:      6.5600:      6.2870:      0.2730:      0.0773:     YES     : 74472-44-9
+:C1=C(C(=CC(=C1Cl)Cl)Cl)C2=C(C(=C(C=C2Cl)Cl)Cl)Cl                               :     11.6625:      5.6800:      6.8107:     -1.1307:      0.0861:     YES     : 52663-69-1
+:C1=C(C(=CC(=C1Cl)Cl)Cl)C2=C(C(=CC(=C2Cl)Cl)Cl)Cl                               :     12.0062:      6.2800:      6.9805:     -0.7005:      0.0871:     YES     : 52663-68-0
+:C1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)C2=CC(=C(C(=C2Cl)Cl)Cl)Cl                           :     12.8069:      5.7600:      7.3761:     -1.6161:      0.0935:     YES     : 35694-08-7
+:C1=C(C=C(C(=C1Cl)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl)Cl                           :     12.4632:      7.4700:      7.2063:      0.2637:      0.0925:     YES     : 74472-52-9
+:CC1=C(C=C(C(=C1[N+](=O)[O-])OC)C(C)(C)C)[N+](=O)[O-]                           :      3.0314:      3.9100:      2.5461:      1.3639:      4.0754:     NO      : 73507-41-2
+:CC(=O)C1=C2CCC(C2=CC(=C1)C(C)(C)C)(C)C                                         :      6.7162:      3.9600:      4.3667:     -0.4067:      0.0766:     YES     : 13171-00-1
+:CC1C(C2=C(C1(C)C)C=C(C(=C2)C)C(=O)C)(C)C                                       :      7.0064:      3.7800:      4.5102:     -0.7302:      0.0755:     YES     : 15323-35-0
+:CCCCC(CC)COC(=O)/C=C/C1=CC=C(C=C1)OC                                           :      5.2947:      4.7700:      3.6644:      1.1056:      6.0569:     NO      : 83834-59-7
+:CCCCC(CC)COC(=O)C(=C(C1=CC=CC=C1)C2=CC=CC=C2)C#N                               :     11.0879:      4.9600:      6.5268:     -1.5668:      3.0914:     YES     : 6197-30-4
+:CC(=O)C1=CC=CC=C1                                                              :      1.8769:      1.0400:      1.9757:     -0.9357:      0.0219:     YES     : 98-86-2
+:C1=CC(=C(C=C1Cl)Cl)N                                                           :      2.5295:      1.6900:      2.2982:     -0.6082:      0.0362:     YES     : 554-00-7
+:C1=CC(=CC=C1O)F                                                                :      0.9324:     -0.2800:      1.5090:     -1.7890:      3.0156:     YES     : 371-41-5
+:C1=CC=C(C=C1)CCO                                                               :      1.5945:      0.1200:      1.8362:     -1.7162:      0.0199:     YES     : 60-12-8
-:C1=C(C(=CC(=C1Cl)Cl)Cl)Cl                                                      :      4.9506:      4.0900:      3.4944:      0.5956:      0.0326:     YES     : 95-94-3
-:C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)Cl                                              :      5.8130:      4.9000:      3.9205:      0.9795:      0.0486:     YES     : 118-74-1
-:CC1=CC=CC=C1Cl                                                                 :      2.3969:      3.0700:      2.2326:      0.8374:      0.0118:     YES     : 95-49-8
-:C1=CC=C(C=C1)I                                                                 :      1.2852:      2.7300:      1.6833:      1.0467:      2.0108:     YES     : 591-50-4
-:CC1=CC=CC=C1                                                                   :      2.0275:      2.4800:      2.0501:      0.4299:      0.0070:     YES     : 108-88-3
-:CC1=CC(=CC=C1)C                                                                :      2.3122:      2.9500:      2.1908:      0.7592:      0.0129:     YES     : 108-38-3
-:CC(C)C1=CC=CC=C1                                                               :      3.3690:      3.2500:      2.7129:      0.5371:      0.0105:     YES     : 98-82-8
-:CC1=CC(=C(C=C1)C)C                                                             :      3.1179:      2.9400:      2.5888:      0.3512:      0.0159:     YES     : 95-63-6
-:CC1=CC(=CC(=C1)C)C                                                             :      3.4615:      3.2500:      2.7587:      0.4913:      0.0169:     YES     : 108-67-8
-:C1=CC=C(C(=C1)C(C2=CC=C(C=C2)Cl)C(Cl)Cl)Cl                                     :      9.4927:      5.1600:      5.7386:     -0.5786:      0.0721:     YES     : 53-19-0
-:C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)C(Cl)Cl)Cl                                       :      9.5549:      5.1900:      5.7693:     -0.5793:      0.0673:     YES     : 72-54-8
-:C1[C@@H]2[C@H](COS(=O)O1)[C@@]3(C(=C([C@]2(C3(Cl)Cl)Cl)Cl)Cl)Cl                :      4.8184:      3.8700:      3.4291:      0.4409:     10.1171:     NO      : 959-98-8
-:C1=CC(C2C1C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl)Cl                                   :      8.7413:      4.2600:      5.3674:     -1.1074:      2.1003:     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   :      9.2197:      5.3000:      5.6037:     -0.3037:     10.1075:     NO      : 5103-73-1
-:CCOP(=S)(OCC)OC1=NC(=NC(=C1)C)C(C)C                                            :      6.1164:      3.4300:      4.0704:     -0.6404:      2.0993:     YES     : 333-41-5
-:CCOP(=S)(OCC)SCCSCC                                                            :      4.7369:      3.2000:      3.3888:     -0.1888:      0.0809:     YES     : 298-04-4
-:CC(C)OP(=O)(OC(C)C)SCC1=CC=CC=C1                                               :      5.0632:      2.6000:      3.5500:     -0.9500:      0.0741:     YES     : 26087-47-8
-:CCOP(=S)(OCC)SCSCC                                                             :      4.2010:      3.1500:      3.1240:      0.0260:      0.0804:     YES     : 298-02-2
-:CCOP(=S)(OCC)OC1=NC=CN=C1                                                      :      3.3409:      1.7000:      2.6990:     -0.9990:      2.0859:     YES     : 297-97-2
-:COC1=NN(C(=O)S1)CSP(=S)(OC)OC                                                  :     -0.5113:      2.8500:      0.7957:      2.0543:      4.1140:     NO      : 950-37-8
-:CC(C)(C)CC(C)(C)C1=CC=CC=C1O                                                   :      5.6736:      3.2800:      3.8516:     -0.5716:      1.0311:     YES     : 27193-28-8
-:CC1=CC(=CC=C1)O                                                                :      0.6333:     -0.0300:      1.3612:     -1.3912:      0.0184:     YES     : 108-39-4
-:CC1=CC(=CC(=C1)O)C                                                             :      1.0984:      0.4200:      1.5910:     -1.1710:      0.0249:     YES     : 108-68-9
-:C1=CC=C(C(=C1)O)Cl                                                             :      0.3258:      0.5600:      1.2093:     -0.6493:      0.0259:     YES     : 95-57-8
-:C1=CC(=CC(=C1)Cl)O                                                             :      1.2418:      0.3100:      1.6619:     -1.3519:      0.0254:     YES     : 108-43-0
-:C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)O                                               :      4.0270:      2.6500:      3.0381:     -0.3881:      0.0518:     YES     : 87-86-5
-:CC(C)NC1=NC(=NC(=N1)SC)NC(C)C                                                  :      4.2276:      4.4400:      3.1372:      1.3028:      4.1008:     NO      : 7287-19-6
-:CCNC1=NC(=NC(=N1)SC)NC(C)C                                                     :      4.6443:      4.3300:      3.3430:      0.9870:      4.0956:     NO      : 834-12-8
-:CC(C)NC1=NC(=NC(=N1)Cl)NC(C)C                                                  :      4.4119:      3.6000:      3.2282:      0.3718:      4.0917:     NO      : 139-40-2
-:CCNC1=NC(=NC(=N1)Cl)NC(C)C                                                     :      4.8285:      2.3400:      3.4341:     -1.0941:      4.0865:     NO      : 1912-24-9
-:C1=CC(=C(C=C1Br)Br)OC2=CC(=C(C=C2Br)Br)Br                                      :      7.1526:      6.3000:      4.5824:      1.7176:     14.0570:     NO      : 60348-60-9
-:C1=C(C(=CC(=C1Br)Br)Br)OC2=CC(=C(C=C2Br)Br)Br                                  :      8.1249:      6.5200:      5.0628:      1.4572:     17.0599:     NO      : 68631-49-2
-:C1=C(C(=CC(=C1Br)Br)Br)OC2=C(C(=C(C=C2Br)Br)Br)Br                              :      8.7535:      6.6100:      5.3734:      1.2366:     20.0618:     NO      : 207122-16-5
-:C1=C2C(=CC(=C1Cl)Cl)OC3=CC(=C(C=C3O2)Cl)Cl                                     :      8.0066:      5.5900:      5.0043:      0.5857:      2.1084:     YES     : 1746-01-6
-:C1=C2C(=CC(=C1Cl)Cl)OC3=C(C(=C(C=C3O2)Cl)Cl)Cl                                 :      8.8073:      5.7100:      5.4000:      0.3100:      2.1148:     YES     : 40321-76-4
-:C1=C2C(=CC(=C1Cl)Cl)OC3=C(O2)C(=C(C(=C3Cl)Cl)Cl)Cl                             :      9.3794:      5.8900:      5.6827:      0.2073:      2.1237:     YES     : 39227-28-6
-:CC(C)COP(=O)(OCC(C)C)OCC(C)C                                                   :      6.0028:      4.6800:      4.0143:      0.6657:      0.0720:     YES     : 126-71-6
-:CC1=CC(=CC=C1)OP(=O)(OC2=CC=CC(=C2)C)OC3=CC=CC(=C3)C                           :     10.0938:      5.7700:      6.0356:     -0.2656:      1.1487:     YES     : 563-04-2
-:CC(=O)OC1=CC=CC=C1                                                             :      0.8187:      0.8600:      1.4528:     -0.5928:      0.0324:     YES     : 122-79-2
-:C(C(Cl)Cl)(Cl)Cl                                                               :      3.5451:      2.1700:      2.7999:     -0.6299:      0.0263:     YES     : 79-34-5
-:C1=CC(=CC=C1N)Cl                                                               :      1.6962:      0.8400:      1.8864:     -1.0464:      1.0264:     YES     : 106-47-8
-:C1=CC(=C(C=C1N)Cl)Cl                                                           :      2.4969:      1.3900:      2.2820:     -0.8920:      1.0328:     YES     : 95-76-1
-:C1=CC=C2C(=C1)C=CC3=CC4=CC=CC=C4C=C32                                          :      8.6274:      4.9200:      5.3111:     -0.3911:      7.0721:     NO      : 56-55-3
-:C1=CC=C2C(=C1)C=CC3=CC4=C(C=CC5=CC=CC=C54)C=C32                                :     11.4222:      5.6800:      6.6920:     -1.0120:     12.0783:     NO      : 53-70-3
-:C1=CC(=C(C(=C1)Cl)Cl)C2=CC=C(C=C2)Cl                                           :      7.9640:      5.3000:      4.9833:      0.3167:      0.0658:     YES     : 38444-85-8
-:C1=CC=C(C(=C1)C2=C(C=C(C=C2Cl)Cl)Cl)Cl                                         :      8.2516:      5.6100:      5.1254:      0.4846:      0.0673:     YES     : 62796-65-0
-:C1=CC(=C(C(=C1)Cl)Cl)C2=CC(=C(C=C2)Cl)Cl                                       :      9.1084:      5.9200:      5.5487:      0.3713:      0.0732:     YES     : 41464-43-1
-:C1=CC(=CC=C1C2=C(C(=C(C=C2)Cl)Cl)Cl)Cl                                         :      8.8269:      5.8600:      5.4096:      0.4504:      0.0674:     YES     : 33025-41-1
-:C1=CC(=C(C(=C1)Cl)Cl)C2=CC(=C(C=C2Cl)Cl)Cl                                     :      9.7397:      6.1000:      5.8607:      0.2393:      0.0757:     YES     : 41464-51-1
-:C1=CC(=C(C=C1Cl)Cl)C2=CC(=C(C(=C2)Cl)Cl)Cl                                     :     10.2305:      5.6000:      6.1031:     -0.5031:      0.0772:     YES     : 65510-44-3
-:C1=C(C=C(C(=C1C2=CC(=C(C=C2Cl)Cl)Cl)Cl)Cl)Cl                                   :     10.2589:      6.6600:      6.1172:      0.5428:      0.0763:     YES     : 51908-16-8
-:C1=C(C=C(C(=C1Cl)C2=C(C=C(C=C2Cl)Cl)Cl)Cl)Cl                                   :     10.1744:      6.5600:      6.0755:      0.4845:      0.0777:     YES     : 33979-03-2
-:C1=CC(=C(C(=C1C2=CC(=C(C(=C2)Cl)Cl)Cl)Cl)Cl)Cl                                 :     11.1157:      5.3500:      6.5405:     -1.1905:      0.0822:     YES     : 69782-90-7
-:C1=C(C=C(C(=C1Cl)Cl)Cl)C2=CC(=C(C=C2Cl)Cl)Cl                                   :     10.5181:      5.3100:      6.2453:     -0.9353:      0.0787:     YES     : 52663-72-6
-:C1=C(C=C(C(=C1Cl)Cl)Cl)C2=CC(=C(C(=C2)Cl)Cl)Cl                                 :     11.0312:      5.3200:      6.4988:     -1.1788:      0.0836:     YES     : 32774-16-6
-:C1=CC(=C(C(=C1C2=C(C(=CC(=C2Cl)Cl)Cl)Cl)Cl)Cl)Cl                               :     11.7470:      6.1000:      6.8524:     -0.7524:      0.0847:     YES     : 52663-70-4
-:C1=C(C(=CC(=C1Cl)Cl)Cl)C2=CC(=C(C(=C2Cl)Cl)Cl)Cl                               :     12.0062:      6.3000:      6.9805:     -0.6805:      0.0871:     YES     : 35065-29-3
-:C1=C(C(=C(C(=C1Cl)Cl)C2=C(C(=CC(=C2Cl)Cl)Cl)Cl)Cl)Cl                           :     12.8069:      6.5800:      7.3761:     -0.7961:      0.0935:     YES     : 2136-99-4
-:C1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl                       :     13.6076:      6.6000:      7.7718:     -1.1718:      0.1000:     YES     : 40186-72-9
-:CCCCCCCC                                                                       :      3.8688:      4.7000:      2.9599:      1.7401:      0.0032:     YES     : 111-65-9
-:CC1COCC2=CC3=C(C=C12)C(C(C3(C)C)C)(C)C                                         :      8.4190:      3.9700:      5.2081:     -1.2381:      2.0934:     YES     : 1222-05-5
-:CC1CC(C2=C(C1(C)C)C=C(C(=C2)C(=O)C)C)(C)C                                      :      7.5423:      4.0100:      4.7749:     -0.7649:      0.0760:     YES     : 21145-77-7
-:C1=CC(=C(C=C1Cl)O)OC2=C(C=C(C=C2)Cl)Cl                                         :      5.3260:      3.0200:      3.6799:     -0.6599:      0.0839:     YES     : 3380-34-5
-:COC1=C(C=CC(=C1)Cl)OC2=C(C=C(C=C2)Cl)Cl                                        :      6.8089:      3.6200:      4.4125:     -0.7925:      0.0882:     YES     : 4640-01-1
-:CCCCC(CC)COC(=O)C1=CC=CC=C1O                                                   :      4.7317:      4.7000:      3.3863:      1.3137:      1.0433:     YES     : 118-60-5
-:CC1CC(CC(C1)(C)C)OC(=O)C2=CC=CC=C2O                                            :      3.4224:      4.5500:      2.7393:      1.8107:      1.0757:     YES     : 118-56-9
-:CC1=CC=CC=C1C(=O)OC                                                            :      0.8219:      2.1500:      1.4544:      0.6956:      0.0324:     YES     : 89-71-4
-:C1=CC(=CC(=C1)Br)O                                                             :      1.0697:      0.4600:      1.5769:     -1.1169:      3.0208:     YES     : 591-20-8
-:C1=CC=C(C=C1)CO                                                                :      1.0587:     -0.3500:      1.5714:     -1.9214:      0.0194:     YES     : 100-51-6
-:CC1=CC(=CC=C1)CO                                                               :      1.9382:      0.1700:      2.0060:     -1.8360:      0.0209:     YES     : 587-03-1
-:C1=C(C(=CC(=C1Cl)Cl)Cl)N                                                       :      3.6739:      2.0800:      2.8636:     -0.7836:      0.0437:     YES     : 636-30-6
#:C1=CC(=CC=C1Cl)Cl                                                              :      3.0055:      2.9300:      2.5333:      0.3967:      0.0188:     YES     : 106-46-7
#:C1=CC=CC=C1                                                                    :      1.4916:      1.9900:      1.7853:      0.2047:      0.0066:     YES     : 71-43-2
#:CCC1=CC=CC=C1                                                                  :      2.5633:      2.7900:      2.3149:      0.4751:      0.0075:     YES     : 100-41-4
#:C1=CC=C(C(=C1)C(=C(Cl)Cl)C2=CC=C(C=C2)Cl)Cl                                    :     10.0155:      5.8900:      5.9969:     -0.1069:      0.0746:     YES     : 3424-82-6
#:C1C(C2C3C1C4C5(C2(C(C3(C45Cl)Cl)(Cl)Cl)Cl)Cl)C=O                               :      5.4865:      3.1500:      3.7592:     -0.6092:     12.1103:     NO      : 7421-93-4
#:[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~:      7.8739:      4.5900:      4.9388:     -0.3488:     19.0887:     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       :      7.8863:      5.5000:      4.9449:      0.5551:     10.1006:     NO      : 5103-74-2
#:COP(=S)(OC)SCN1C(=O)C2=CC=CC=C2N=N1                                            :      3.8521:      2.5400:      2.9516:     -0.4116:      5.1282:     NO      : 86-50-0
#:COP(=O)(OC)OC=C(Cl)Cl                                                          :      2.5292:      1.9500:      2.2980:     -0.3480:      0.0713:     YES     : 62-73-7
#:CN(C)S(=O)(=O)C1=CC=C(C=C1)OP(=S)(OC)OC                                        :      1.0266:      2.1800:      1.5556:      0.6244:      0.1280:     YES     : 52-85-7
#:COP(=S)(OC)OC1=CC(=C(C=C1Cl)Cl)Cl                                              :      5.2084:      3.5400:      3.6218:     -0.0818:      0.0828:     YES     : 299-84-3
#:CCOP(=S)(OCC)OC1=NOC(=C1)C2=CC=CC=C2                                           :      4.9027:      3.2600:      3.4707:     -0.2107:      2.1110:     YES     : 18854-01-8
#:COP(=S)(OC)OC1=CC=C(C=C1)[N+](=O)[O-]                                          :      1.8475:      2.0700:      1.9611:      0.1089:      2.0866:     YES     : 298-00-0
#:CCCSP(=S)(OCC)OC1=C(C=C(C=C1)Cl)Cl                                             :      5.6808:      4.0000:      3.8552:      0.1448:      1.0783:     YES     : 34643-46-4
#:CCOP(=S)(OCC)OC1=C(C=C(C=C1)Cl)Cl                                              :      4.8144:      3.2900:      3.4271:     -0.1371:      0.0788:     YES     : 97-17-6
#:CC1(C(C1C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C                           :      8.4143:      5.4700:      5.2058:      0.2642:      1.1322:     YES     : 52645-53-1
#:C1=CC(=CC=C1C(CCl)C2=CC=C(C=C2)Cl)Cl                                           :      8.4481:      4.7900:      5.2225:     -0.4325:      1.0594:     YES     : 2642-80-0
#:CCCCCCCCCC1=CC=CC=C1O                                                          :      5.4375:      3.4900:      3.7349:     -0.2449:      1.0138:     YES     : 25154-52-3
#:CC(C)NC1=NC(=NC(=N1)OC)NC(C)C                                                  :      3.3586:      2.9400:      2.7078:      0.2322:      4.0988:     NO      : 1610-18-0
#:CCCCC(CC)COP(=O)(OC1=CC=CC=C1)OC2=CC=CC=C2                                     :      8.2705:      5.3900:      5.1347:      0.2553:      0.1042:     YES     : 1241-94-7
#:C1=CC=C(C=C1)OP(=O)(OC2=CC=CC=C2)OC3=CC=CC=C3                                  :      6.9452:      4.9400:      4.4799:      0.4601:      0.1397:     YES     : 115-86-6
#:CC1=CC=C(C=C1)OP(=O)(OC2=CC=C(C=C2)C)OC3=CC=C(C=C3)C                           :      9.0627:      5.8500:      5.5262:      0.3238:      1.1457:     YES     : 78-32-0
#:C(C(Cl)(Cl)Cl)Cl                                                               :      3.5451:      2.6600:      2.7999:     -0.1399:      0.0263:     YES     : 630-20-6
#:C(=C(Cl)Cl)Cl                                                                  :      3.4208:      2.4100:      2.7385:     -0.3285:      0.0186:     YES     : 79-01-6
#:C(Cl)(Br)Br                                                                    :      1.7820:      2.1600:      1.9288:      0.2312:      5.0119:     NO      : 124-48-1
#:C(Br)(Br)Br                                                                    :      1.6099:      1.8700:      1.8438:      0.0262:      8.0073:     NO      : 75-25-2
#:C1=CC=C(C(=C1)N)Cl                                                             :      0.6593:      1.0400:      1.3741:     -0.3341:      0.0389:     YES     : 95-51-2
#:C1=CC=C(C=C1)[N+](=O)[O-]                                                      :      0.4452:      1.2100:      1.2683:     -0.0583:      2.0290:     YES     : 98-95-3
#:C1=CC=C2C=CC=CC2=C1                                                            :      3.4889:      2.9900:      2.7722:      0.2178:      0.0387:     YES     : 91-20-3
#:C1CC2=CC=CC3=C2C1=CC=C3                                                        :      4.0462:      3.5500:      3.0475:      0.5025:      0.0690:     YES     : 83-32-9
#:C1=CC=C2C=C3C=CC=CC3=CC2=C1                                                    :      5.2710:      3.9700:      3.6527:      0.3173:      0.0790:     YES     : 120-12-7
#:C1=CC=C2C3=C4C(=CC=C3)C5=CC=CC=C5C4=CC2=C1                                     :      8.7789:      5.2300:      5.3859:     -0.1559:     13.0806:     NO      : 205-99-2
#:C1=CC=C2C=C3C4=CC=CC5=C4C(=CC=C5)C3=CC2=C1                                     :      8.4592:      5.3300:      5.2280:      0.1020:     12.0869:     NO      : 207-08-9
#:C1=CC2=C3C(=C1)C4=CC=CC5=C4C6=C(C=C5)C=CC(=C36)C=C2                            :      9.6924:      5.5400:      5.8373:     -0.2973:     18.0881:     NO      : 191-24-2
#:C1=CC=C2C(=C1)C3=C4C2=CC5=CC=CC6=C5C4=C(C=C6)C=C3                              :      9.0698:      5.6700:      5.5297:      0.1403:     18.0865:     NO      : 193-39-5
#:CC1=CC=CC2=CC=CC=C12                                                           :      4.9220:      3.2600:      3.4802:     -0.2202:      1.0305:     YES     : 90-12-0
#:CC1=CC2=C(C=C1)C=C(C=C2)C                                                      :      4.8532:      3.5900:      3.4463:      0.1437:      0.0467:     YES     : 581-42-0
#:C1=CC=C(C(=C1)C2=CC=CC=C2Cl)Cl                                                 :      6.6502:      4.5200:      4.3341:      0.1859:      0.0544:     YES     : 13029-08-8
#:C1=CC=C(C(=C1)C2=CC=C(C=C2)Cl)Cl                                               :      6.8196:      4.2100:      4.4178:     -0.2078:      0.0584:     YES     : 34883-43-7
#:C1=CC=C(C(=C1)C2=C(C(=CC=C2)Cl)Cl)Cl                                           :      7.9640:      5.1200:      4.9833:      0.1367:      0.0658:     YES     : 38444-78-9
#:C1=CC=C(C(=C1)C2=C(C=C(C=C2)Cl)Cl)Cl                                           :      7.6203:      4.8500:      4.8135:      0.0365:      0.0648:     YES     : 37680-66-3
#:C1=CC(=CC=C1C2=C(C=C(C=C2)Cl)Cl)Cl                                             :      7.6825:      5.0600:      4.8442:      0.2158:      0.0599:     YES     : 7012-37-5
#:C1=CC(=CC(=C1)Cl)C2=CC(=C(C=C2)Cl)Cl                                           :      8.3077:      5.2700:      5.1531:      0.1169:      0.0668:     YES     : 37680-69-6
#:C1=CC(=CC=C1C2=CC(=C(C=C2)Cl)Cl)Cl                                             :      8.0261:      5.2300:      5.0140:      0.2160:      0.0609:     YES     : 38444-90-5
#:C1=CC=C(C(=C1)C2=C(C(=C(C=C2)Cl)Cl)Cl)Cl                                       :      8.7647:      5.4900:      5.3789:      0.1111:      0.0722:     YES     : 52663-59-9
#:C1=CC(=C(C=C1C2=C(C=C(C=C2)Cl)Cl)Cl)Cl                                         :      8.4832:      5.4900:      5.2398:      0.2502:      0.0664:     YES     : 32598-10-0
#:C1=CC(=C(C=C1C2=CC(=C(C=C2)Cl)Cl)Cl)Cl                                         :      8.8269:      5.3100:      5.4096:     -0.0996:      0.0674:     YES     : 32598-13-3
#:C1=CC(=C(C(=C1)Cl)Cl)C2=C(C(=CC(=C2)Cl)Cl)Cl                                   :     10.2528:      6.0200:      6.1142:     -0.0942:      0.0806:     YES     : 60145-20-2
#:C1=CC(=C(C=C1Cl)C2=C(C=CC(=C2Cl)Cl)Cl)Cl                                       :      9.7174:      5.7700:      5.8496:     -0.0796:      0.0722:     YES     : 38379-99-6
#:C1=CC(=C(C=C1Cl)Cl)C2=CC(=C(C=C2Cl)Cl)Cl                                       :      9.7174:      6.1100:      5.8496:      0.2604:      0.0722:     YES     : 38380-01-7
#:C1=CC(=CC(=C1)Cl)C2=C(C(=CC(=C2Cl)Cl)Cl)Cl                                     :     10.0834:      5.6400:      6.0305:     -0.3905:      0.0767:     YES     : 74472-36-9
#:C1=CC(=CC=C1C2=CC(=C(C(=C2Cl)Cl)Cl)Cl)Cl                                       :      9.8019:      5.6000:      5.8914:     -0.2914:      0.0708:     YES     : 74472-37-0
#:C1=CC(=C(C=C1C2=C(C=C(C=C2Cl)Cl)Cl)Cl)Cl                                       :      9.1145:      5.5200:      5.5517:     -0.0317:      0.0688:     YES     : 56558-17-9
#:C1=CC(=C(C=C1C2=CC(=C(C(=C2)Cl)Cl)Cl)Cl)Cl                                     :      9.9713:      5.6700:      5.9751:     -0.3051:      0.0748:     YES     : 57465-28-8
#:C1=CC(=C(C(=C1C2=C(C(=C(C=C2)Cl)Cl)Cl)Cl)Cl)C                                  :     10.6650:      6.2100:      6.3178:     -0.1078:      0.0789:     YES     : 38380-07-3
#:C1=CC(=C(C(=C1Cl)C2=C(C(=CC(=C2)Cl)Cl)Cl)Cl)Cl                                 :     11.3749:      6.4800:      6.6686:     -0.1886:      0.0846:     YES     : 52744-13-5
#:C1=CC(=C(C=C1Cl)Cl)C2=CC(=C(C(=C2Cl)Cl)Cl)Cl                                   :     10.8618:      6.7200:      6.4151:      0.3049:      0.0797:     YES     : 35694-06-5
#:C1=CC(=C(C=C1Cl)C2=CC(=C(C(=C2Cl)Cl)Cl)Cl)Cl                                   :     10.8618:      6.6100:      6.4151:      0.1949:      0.0797:     YES     : 52712-04-6
#:C1=CC(=C(C(=C1Cl)C2=CC(=C(C=C2Cl)Cl)Cl)Cl)Cl                                   :     10.8618:      6.3300:      6.4151:     -0.0851:      0.0797:     YES     : 38380-04-0
#:C1=C(C=C(C(=C1Cl)C2=CC(=C(C=C2Cl)Cl)Cl)Cl)Cl                                   :     10.5181:      6.0300:      6.2453:     -0.2153:      0.0787:     YES     : 60145-22-4
#:C1=CC(=C(C(=C1C2=CC(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl)Cl                               :     11.7470:      6.3600:      6.8524:     -0.4924:      0.0847:     YES     : 35065-30-6
#:C1=CC(=C(C(=C1C2=C(C(=C(C=C2Cl)Cl)Cl)Cl)Cl)Cl)Cl                               :     11.4033:      6.7800:      6.6826:      0.0974:      0.0837:     YES     : 52663-71-5
#:C1=C(C=C(C(=C1Cl)C2=CC(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl                               :     11.6625:      6.9600:      6.8107:      0.1493:      0.0861:     YES     : 60145-23-5
#:C1=CC(=C(C=C1Cl)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl                               :     11.6625:      6.8600:      6.8107:      0.0493:      0.0861:     YES     : 52712-05-7
#:CC1=C(C(=C(C(=C1C)[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])C                         :      4.8754:      4.1500:      3.4572:      0.6928:      4.0743:     NO      : 145-39-1
#:CC1C(C2=C(C1(C)C)C=C(C(=C2)C(=O)C)C)C(C)C                                      :      7.6959:      4.3600:      4.8508:     -0.4908:      0.0722:     YES     : 68140-48-7
#:CC1C(C2=C(C1(C)C)C(=O)CCC2)(C)C                                                :      4.1574:      3.4600:      3.1025:      0.3575:      0.0651:     YES     : 33704-61-9
#:CC1CC2=C(CC1(C)C(=O)C)C(CCC2)(C)C                                              :      5.2291:      3.6300:      3.6320:     -0.0020:      0.0660:     YES     : 54464-57-2
#:CC1=CC=C(C=C1)/C=C/2\C3CCC(C2=O)(C3(C)C)C                                      :      5.7590:      3.3900:      3.8938:     -0.5038:     10.0895:     NO      : 38102-62-4
#:COC1=CC(=C(C=C1)C(=O)C2=CC=CC=C2)O                                             :      4.3291:      3.0800:      3.1873:     -0.1073:      0.0830:     YES     : 131-57-7
