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) =43

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%) =93

Defect of Split = 60.17

Intercept (c0) and slope (c1) calculated for each set individually:
Training set   : c0=   0.82717 c1=   1.07138
InvTraining set: c0=   0.95731 c1=   1.02110
Calibration set: c0=   0.87835 c1=   1.07123

Slope and intesept calculated with training set give the model:

%%%
Endpoint =   0.8271710 ( 0.0288560) +    1.0713793 ( 0.0096854) * 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
                                 :  0.7965:  0.7836:  0.9623
                                1:  0.0330:  0.0000:  0.0205
                                2:  0.0026:  0.0252:  0.0187
                                3:  0.0131:  0.0729:  0.0141
                                4:  0.0242:  0.0193:  0.0031
                                5:  0.0129:  0.0023:  0.0140
                                6:  0.0018:  0.0042:  0.0044
                                7:  0.0003:  0.0001:  0.1136
                                8:  0.0039:  0.0337:  0.0039
                                9:  0.0202:  0.0003:  0.0007
                               10:  0.0156:  0.0215:  0.0256
Rr2, i.e. average randomized R   :  0.0128:  0.0179:  0.0219
   CRp2=R*sqrt(R2-Rr2) [1]       :  0.7901:  0.7746:  0.9513:

 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          =    0.9623
r02         =    0.9617
rr02        =    0.9622
(r2-r02)/r2 =    0.0007 should be < 0.1 [1]
(r2-rr02)/r2=    0.0001 should be < 0.1 [1]
k           =    0.9857 should be 0.85 <  k < 1.15 [1]
kk          =    1.0100 should be 0.85 < kk < 1.15 [1]
Rm2(test)   =    0.9380 should be > 0.5 [2]

n           =      70
r2          =    0.9623
r02         =    0.9622
rr02        =    0.9617
(r2-r02)/r2 =    0.0001 should be < 0.1 [1]
(r2-rr02)/r2=    0.0007 should be < 0.1 [1]
k           =    1.0100 should be 0.85 <  k < 1.15 [1]
kk          =    0.9857 should be 0.85 < kk < 1.15 [1]
R*m2(test)  =    0.9521 should be > 0.5 [2]

Average Rm2 = 0.9451 should be larger 0.5 [3]
Delta Rm2 = 0.0141 should be lower 0.2 [3]
$$$
        :  n :  R2   :  CCC  :  IIC  :  CII  :  Q2   : CCCP  :  Q2F1 :  Q2F2 :  Q2F3 : <Rm2> :  RMSE  :    MAE :  F     
       A:  71: 0.7965: 0.8868: 0.5812: 0.9118: 0.7816: 0.6133:       :       :       :       :   0.804:   0.684:      270
       P:  71: 0.7836: 0.8828: 0.8365: 0.8985: 0.7705: 0.4962:       :       :       :       :   0.881:   0.752:      250
       C:  70: 0.9623: 0.9803: 0.9158: 0.9783: 0.9598: 0.8824: 0.9682: 0.9614: 0.9690: 0.9451:   0.323:   0.259:     1736

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 ] =       3.3126
 AD = Applicability domain

 :SMILES                                                                             :   DCW(3,15):        Expr:        Calc:   Expr-Calc:DefectSMILES:     AD      : ID 
+:C1=CC(=CC(=C1)Cl)Cl                                                                :      1.5204:      3.2900:      2.4561:      0.8339:      0.0286:     YES     : 541-73-1
+:C1=CC(=CC=C1Cl)Cl                                                                  :      1.8289:      2.9300:      2.7866:      0.1434:      0.0249:     YES     : 106-46-7
+:C1=CC(=C(C=C1Cl)Cl)Cl                                                              :      2.1077:      3.4500:      3.0853:      0.3647:      0.0348:     YES     : 120-82-1
+:C1=C(C=C(C=C1Cl)Cl)Cl                                                              :      1.9320:      3.5700:      2.8971:      0.6729:      0.0332:     YES     : 108-70-3
+:C1=C(C=C(C(=C1Cl)Cl)Cl)Cl                                                          :      2.3865:      4.1800:      3.3840:      0.7960:      0.0448:     YES     : 634-90-2
+:C1=CC=C(C=C1)Cl                                                                    :      0.8903:      2.4000:      1.7810:      0.6190:      0.0154:     YES     : 108-90-7
+:CC1=CC=C(C=C1)Cl                                                                   :      1.2098:      2.8700:      2.1234:      0.7466:      0.0160:     YES     : 106-43-4
+:CC1=CC(=C(C=C1Cl)Cl)Cl                                                             :      2.4272:      4.1700:      3.4277:      0.7423:      0.0354:     YES     : 6639-30-1
+:CC1=CC=CC=C1                                                                       :      1.1934:      2.4800:      2.1058:      0.3742:      0.0078:     YES     : 108-88-3
+:CCC1=CC=CC=C1                                                                      :      1.5130:      2.7900:      2.4482:      0.3418:      0.0084:     YES     : 100-41-4
+:CC1=CC=CC=C1C                                                                      :      1.2377:      2.7000:      2.1532:      0.5468:      0.0084:     YES     : 95-47-6
+:CCCC1=CC=CC=C1                                                                     :      1.8326:      3.1400:      2.7905:      0.3495:      0.0090:     YES     : 103-65-1
+:CC1=CC=C(C=C1)C                                                                    :      1.2326:      2.7600:      2.1478:      0.6122:      0.0106:     YES     : 106-42-3
+:C=CC1=CC=CC=C1                                                                     :      1.5465:      2.8600:      2.4840:      0.3760:      0.0092:     YES     : 100-42-5
+:C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)C(Cl)(Cl)Cl)Cl                                       :      5.0332:      5.4700:      6.2196:     -0.7496:      0.0969:     YES     : 50-29-3
+:COC1=CC=C(C=C1)C(C2=CC=C(C=C2)OC)C(Cl)(Cl)Cl                                       :      4.0172:      4.2600:      5.1311:     -0.8711:      0.1062:     YES     : 72-43-5
+:C1(C(C(C(C(C1Cl)Cl)Cl)Cl)Cl)Cl                                                     :      2.1238:      3.0400:      3.1025:     -0.0625:      0.0619:     YES     : 319-84-6
+:C1C(C2C3C1C4C5(C2(C(C3(C45Cl)Cl)(Cl)Cl)Cl)Cl)C=O                                   :      1.9486:      3.1500:      2.9148:      0.2352:      3.1876:     YES     : 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     :      3.1685:      4.5900:      4.2218:      0.3682:     16.1294:     NO      : 1024-57-3
+:C1C=CC2C1C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl                                           :      3.6551:      5.6500:      4.7431:      0.9069:      2.1010:     YES     : 3734-48-3
+:CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC                                                   :      2.1196:      2.3200:      3.0981:     -0.7781:      1.1188:     YES     : 121-75-5
+:COP(=S)(OC)SCN1C(=O)C2=CC=CC=C2N=N1                                                :      1.9678:      2.5400:      2.9355:     -0.3955:      6.1526:     NO      : 86-50-0
+:CCCSP(=O)(OCC)SCCC                                                                 :      2.2352:      2.2600:      3.2219:     -0.9619:      1.0689:     YES     : 13194-48-4
+:CC1=C(C=CC(=C1)OP(=S)(OC)OC)[N+](=O)[O-]                                           :      1.1868:      2.8900:      2.0987:      0.7913:      2.0950:     YES     : 122-14-5
+:CCOP(=S)(OCC)SCSP(=S)(OCC)OCC                                                      :      2.8504:      3.1700:      3.8810:     -0.7110:      1.1394:     YES     : 563-12-2
+:CC1=C(C=CC(=C1)OP(=S)(OC)OC)SC                                                     :      1.2992:      3.2200:      2.2191:      1.0009:      0.0970:     YES     : 55-38-9
+:CNC(=O)OC1=CC=CC2=CC=CC=C21                                                        :      1.4319:      1.0900:      2.3613:     -1.2713:      3.0741:     YES     : 63-25-2
+:CC(C)(/C=N/OC(=O)NC)SC                                                             :      1.1315:      0.3500:      2.0395:     -1.6895:      8.0814:     NO      : 116-06-3
+:CC1(CC2=C(O1)C(=CC=C2)OC(=O)NC)C                                                   :     -0.1407:      0.7700:      0.6764:      0.0936:      2.1067:     YES     : 1563-66-2
+:CC(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl                                                 :      3.8313:      5.2100:      4.9319:      0.2781:      0.0656:     YES     : 3547-04-4
+:C=C(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl                                                :      3.8647:      5.4800:      4.9678:      0.5122:      0.0664:     YES     : 2642-81-1
+:C1=CC=C(C=C1)O                                                                     :     -0.0826:     -0.5300:      0.7387:     -1.2687:      0.0173:     YES     : 108-95-2
+:CCC1=CC=C(C=C1)O                                                                   :      0.5565:      0.6000:      1.4234:     -0.8234:      0.0185:     YES     : 123-07-9
+:C1=CC=C(C(=C1)O)Cl                                                                 :     -0.0622:      0.5600:      0.7605:     -0.2005:      0.0295:     YES     : 95-57-8
+:C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)O                                                   :      1.7782:      2.6500:      2.7323:     -0.0823:      0.0711:     YES     : 87-86-5
+:CCNC1=NC(=NC(=N1)Cl)NC(C)(C)C                                                      :      2.5785:      4.2500:      3.5898:      0.6602:      9.0954:     NO      : 5915-41-3
+:C1=CC(=C(C=C1Br)Br)OC2=C(C=C(C=C2)Br)Br                                            :      3.4718:      5.8900:      4.5467:      1.3433:     11.0634:     NO      : 5436-43-1
+:C1=C(C(=CC(=C1Br)Br)Br)OC2=CC(=C(C=C2Br)Br)Br                                      :      4.3352:      6.5200:      5.4718:      1.0482:     17.0629:     NO      : 68631-49-2
+:CCCCOP(=O)(OCCCC)OCCCC                                                             :      2.6811:      5.0000:      3.6996:      1.3004:      0.0714:     YES     : 126-73-8
+:C1=CC=C(C=C1)N                                                                     :      0.2087:      0.0100:      1.0507:     -1.0407:      0.0346:     YES     : 62-53-3
+:C1=CC=C2C(=C1)C=C3C=CC=CC3=N2                                                      :      3.3320:      3.1700:      4.3970:     -1.2270:      2.0560:     YES     : 260-94-6
+:C1=CC=C2C(=C1)C=CC3=CC=CC=C32                                                      :      3.7715:      3.8800:      4.8679:     -0.9879:      1.0443:     YES     : 85-01-8
+:C1=CC=C2C(=C1)C=CC3=C2C=CC4=CC=CC=C43                                              :      4.2183:      4.9100:      5.3465:     -0.4365:      2.0921:     YES     : 218-01-9
+:C1=CC=C2C3=C4C(=CC2=C1)C=CC5=C4C(=CC=C5)C=C3                                       :      4.1410:      5.2700:      5.2638:      0.0062:      1.1574:     YES     : 50-32-8
+:C1=CC=C2C(=C1)C3=CC=CC4=C3C5=C(C=CC=C25)C=C4                                       :      3.9967:      5.1400:      5.1092:      0.0308:      3.1265:     YES     : 192-97-2
+:C1=CC2=C3C(=C1)C4=CC=CC5=C4C(=CC=C5)C3=CC=C2                                       :      4.0382:      4.9800:      5.1536:     -0.1736:      2.1446:     YES     : 198-55-0
+:CC1=C2C=CC3=CC=CC=C3C2=CC=C1                                                       :      3.2690:      4.5000:      4.3295:      0.1705:      0.0544:     YES     : 832-69-9
+:C1=CC=C(C=C1)C2=CC=CC=C2Cl                                                         :      2.8649:      4.1600:      3.8966:      0.2634:      0.0508:     YES     : 2051-60-7
+:C1=CC=C(C=C1)C2=CC=C(C=C2)Cl                                                       :      2.9134:      4.6200:      3.9485:      0.6715:      0.0544:     YES     : 2051-62-9
+:C1=CC=C(C=C1)C2=C(C(=CC=C2)Cl)Cl                                                   :      3.3678:      4.8900:      4.4354:      0.4546:      0.0660:     YES     : 16605-91-7
+:C1=CC=C(C=C1)C2=C(C=CC=C2Cl)Cl                                                     :      3.1437:      4.5000:      4.1953:      0.3047:      0.0607:     YES     : 33146-45-1
+:C1=CC=C(C=C1)C2=CC(=CC(=C2)Cl)Cl                                                   :      3.5434:      4.9900:      4.6235:      0.3665:      0.0676:     YES     : 34883-41-5
+:C1=CC=C(C=C1)C2=C(C(=C(C=C2)Cl)Cl)Cl                                               :      3.6466:      5.3300:      4.7341:      0.5959:      0.0759:     YES     : 55702-46-0
+:C1=CC=C(C=C1)C2=CC(=C(C=C2Cl)Cl)Cl                                                 :      3.5981:      5.3300:      4.6821:      0.6479:      0.0723:     YES     : 15862-07-4
+:C1=CC=C(C=C1)C2=C(C=C(C=C2Cl)Cl)Cl                                                 :      3.4225:      5.1800:      4.4940:      0.6860:      0.0707:     YES     : 35693-92-6
+:C1=CC(=CC=C1C2=C(C=CC(=C2)Cl)Cl)Cl                                                 :      3.8274:      5.3600:      4.9277:      0.4323:      0.0753:     YES     : 16606-02-3
+:C1=CC(=C(C=C1C2=C(C=CC(=C2)Cl)Cl)Cl)Cl                                             :      4.1061:      5.7900:      5.2264:      0.5636:      0.0852:     YES     : 32598-11-1
+:C1=CC(=C(C(=C1)Cl)C2=C(C=C(C=C2Cl)Cl)Cl)Cl                                         :      4.3314:      6.0600:      5.4677:      0.5923:      0.0939:     YES     : 56558-16-8
+:C1=CC(=C(C=C1Cl)Cl)C2=CC(=C(C(=C2)Cl)Cl)Cl                                         :      5.0396:      5.6000:      6.2265:     -0.6265:      0.0970:     YES     : 65510-44-3
+:C1=CC(=C(C(=C1)Cl)C2=C(C(=C(C=C2Cl)Cl)Cl)Cl)Cl                                     :      4.7858:      6.6000:      5.9546:      0.6454:      0.1054:     YES     : 74472-40-5
+:C1=C(C(=CC(=C1Cl)Cl)Cl)C2=C(C(=C(C=C2Cl)Cl)Cl)Cl                                   :      5.5488:      5.6800:      6.7720:     -1.0920:      0.1132:     YES     : 52663-69-1
+:C1=C(C(=CC(=C1Cl)Cl)Cl)C2=C(C(=CC(=C2Cl)Cl)Cl)Cl                                   :      5.7244:      6.2800:      6.9602:     -0.6802:      0.1149:     YES     : 52663-68-0
+:C1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)C2=CC(=C(C(=C2Cl)Cl)Cl)Cl                               :      6.0032:      5.7600:      7.2589:     -1.4989:      0.1248:     YES     : 35694-08-7
+:CC1=C(C=C(C(=C1[N+](=O)[O-])OC)C(C)(C)C)[N+](=O)[O-]                               :      1.9972:      3.9100:      2.9669:      0.9431:      4.0637:     NO      : 73507-41-2
+:CC1C(C2=C(C1(C)C)C=C(C(=C2)C)C(=O)C)(C)C                                           :      3.2341:      3.7800:      4.2921:     -0.5121:      0.0708:     YES     : 15323-35-0
+:C1=CC(=C(C=C1Cl)O)OC2=C(C=C(C=C2)Cl)Cl                                             :      2.3671:      3.0200:      3.3633:     -0.3433:      0.0986:     YES     : 3380-34-5
+:CCCCC(CC)COC(=O)/C=C/C1=CC=C(C=C1)OC                                               :      2.8807:      4.7700:      3.9135:      0.8565:      6.0561:     NO      : 83834-59-7
+:CCCCC(CC)COC(=O)C(=C(C1=CC=CC=C1)C2=CC=CC=C2)C#N                                   :      5.3039:      4.9600:      6.5096:     -1.5496:      3.0963:     YES     : 6197-30-4
+:CC(=O)C1=CC=CC=C1                                                                  :      1.1578:      1.0400:      2.0676:     -1.0276:      0.0207:     YES     : 98-86-2
+:C1=CC(=CC=C1O)F                                                                    :      0.3393:     -0.2800:      1.1907:     -1.4707:      3.0175:     YES     : 371-41-5
+:C1=CC=C(C=C1)CCO                                                                   :      0.9799:      0.1200:      1.8770:     -1.7570:      0.0197:     YES     : 60-12-8
-:C1=CC(=C(C(=C1)Cl)Cl)Cl                                                            :      1.7992:      3.3600:      2.7547:      0.6053:      0.0386:     YES     : 87-61-6
-:C1=C(C(=CC(=C1Cl)Cl)Cl)Cl                                                          :      2.5621:      4.0900:      3.5722:      0.5178:      0.0464:     YES     : 95-94-3
-:C1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl                                                      :      2.8409:      4.3500:      3.8709:      0.4791:      0.0564:     YES     : 608-93-5
-:C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)Cl                                                  :      2.7511:      4.9000:      3.7747:      1.1253:      0.0693:     YES     : 118-74-1
-:CC1=CC=CC=C1Cl                                                                     :      1.6940:      3.0700:      2.6421:      0.4279:      0.0139:     YES     : 95-49-8
-:C1=CC=C(C=C1)Br                                                                    :      0.9725:      2.5100:      1.8691:      0.6409:      2.0096:     YES     : 108-86-1
-:C1=CC=C(C=C1)I                                                                     :      0.9725:      2.7300:      1.8691:      0.8609:      2.0096:     YES     : 591-50-4
-:CC1=CC(=CC=C1)C                                                                    :      1.4082:      2.9500:      2.3359:      0.6141:      0.0123:     YES     : 108-38-3
-:CC(C)C1=CC=CC=C1                                                                   :      1.7634:      3.2500:      2.7164:      0.5336:      0.0103:     YES     : 98-82-8
-:CC1=CC(=C(C=C1)C)C                                                                 :      1.6586:      2.9400:      2.6042:      0.3358:      0.0142:     YES     : 95-63-6
-:CC1=CC(=CC(=C1)C)C                                                                 :      1.8343:      3.2500:      2.7924:      0.4576:      0.0158:     YES     : 108-67-8
-:C1=CC=C(C(=C1)C(C2=CC=C(C=C2)Cl)C(Cl)Cl)Cl                                         :      4.5645:      5.1600:      5.7175:     -0.5575:      0.0871:     YES     : 53-19-0
-:C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)C(Cl)Cl)Cl                                           :      4.5696:      5.1900:      5.7230:     -0.5330:      0.0848:     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                    :      2.4127:      3.8700:      3.4121:      0.4579:     10.1293:     NO      : 959-98-8
-:C1=CC(C2C1C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl)Cl                                       :      4.5422:      4.2600:      5.6935:     -1.4335:      2.1105:     YES     : 76-44-8
-: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            :      4.4582:      5.4900:      5.6036:     -0.1136:     10.1118:     NO      : 5103-71-9
-: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           :      4.4582:      5.5000:      5.6036:     -0.1036:     10.1118:     NO      : 5103-74-2
-:CCOP(=S)(OCC)OC1=NC(=NC(=C1)C)C(C)C                                                :      3.3847:      3.4300:      4.4534:     -1.0234:      4.1071:     NO      : 333-41-5
-:CCOP(=S)(OCC)OC1=CC=C(C=C1)[N+](=O)[O-]                                            :      1.8233:      3.0300:      2.7806:      0.2494:      2.0939:     YES     : 56-38-2
-:CN(C)S(=O)(=O)C1=CC=C(C=C1)OP(=S)(OC)OC                                            :      1.0712:      2.1800:      1.9748:      0.2052:      1.1448:     YES     : 52-85-7
-:CC(C)OP(=O)(OC(C)C)SCC1=CC=CC=C1                                                   :      2.3763:      2.6000:      3.3731:     -0.7731:      0.0814:     YES     : 26087-47-8
-:CCOP(=S)(OCC)OC1=NC=CN=C1                                                          :      2.1739:      1.7000:      3.1563:     -1.4563:      4.0965:     NO      : 297-97-2
-:CCOP(=O)(NC(C)C)OC1=CC(=C(C=C1)SC)C                                                :      2.2114:      2.8000:      3.1965:     -0.3965:      1.1111:     YES     : 22224-92-6
-:COC1=NN(C(=O)S1)CSP(=S)(OC)OC                                                      :      0.2800:      2.8500:      1.1272:      1.7228:      4.1419:     NO      : 950-37-8
-:CC1=CC(=CC=C1)O                                                                    :      0.4126:     -0.0300:      1.2692:     -1.2992:      0.0195:     YES     : 108-39-4
-:CC1=CC(=CC(=C1)O)C                                                                 :      0.4558:      0.4200:      1.3155:     -0.8955:      0.0263:     YES     : 108-68-9
-:C1=CC(=CC(=C1)Cl)O                                                                 :      0.5475:      0.3100:      1.4137:     -1.1037:      0.0305:     YES     : 108-43-0
-:CC(C)NC1=NC(=NC(=N1)SC)NC(C)C                                                      :      2.4567:      4.4400:      3.4593:      0.9807:      8.1156:     NO      : 7287-19-6
-:CCNC1=NC(=NC(=N1)SC)NC(C)C                                                         :      2.1164:      4.3300:      3.0947:      1.2353:      9.0994:     NO      : 834-12-8
-:CCC(C)NC1=NC(=NC(=N1)NCC)Cl                                                        :      2.5017:      3.6400:      3.5074:      0.1326:      8.1035:     NO      : 7286-69-3
-:CCNC1=NC(=NC(=N1)Cl)NC(C)C                                                         :      2.1434:      2.3400:      3.1235:     -0.7835:      9.0913:     NO      : 1912-24-9
-:C1=CC(=C(C=C1Br)Br)OC2=CC(=C(C=C2Br)Br)Br                                          :      3.8146:      6.3000:      4.9141:      1.3859:     14.0602:     NO      : 60348-60-9
-:C1=C(C(=CC(=C1Br)Br)Br)OC2=C(C(=C(C=C2Br)Br)Br)Br                                  :      4.6801:      6.6100:      5.8413:      0.7687:     20.0640:     NO      : 207122-16-5
-:COC1=CC=C(C=C1)Cl                                                                  :      0.9977:      2.3700:      1.8961:      0.4739:      0.0296:     YES     : 623-12-1
-:C1=C2C(=CC(=C1Cl)Cl)OC3=CC(=C(C=C3O2)Cl)Cl                                         :      3.5934:      5.5900:      4.6771:      0.9129:      2.1013:     YES     : 1746-01-6
-:C1=C2C(=CC(=C1Cl)Cl)OC3=C(C(=C(C=C3O2)Cl)Cl)Cl                                     :      3.8722:      5.7100:      4.9758:      0.7342:      2.1112:     YES     : 40321-76-4
-:C1=C2C(=CC(=C1Cl)Cl)OC3=C(O2)C(=C(C(=C3Cl)Cl)Cl)Cl                                 :      3.8926:      5.8900:      4.9976:      0.8924:      2.1234:     YES     : 39227-28-6
-:CC(C)COP(=O)(OCC(C)C)OCC(C)C                                                       :      2.4735:      4.6800:      3.4772:      1.2028:      0.0754:     YES     : 126-71-6
-:CC(=O)OC1=CC=CC=C1                                                                 :      0.5223:      0.8600:      1.3867:     -0.5267:      0.0331:     YES     : 122-79-2
-:C(Cl)(Cl)Cl                                                                        :      1.0147:      1.7100:      1.9143:     -0.2043:      0.0281:     YES     : 67-66-3
-:C(C(Cl)Cl)(Cl)Cl                                                                   :      1.6131:      2.1700:      2.5554:     -0.3854:      0.0386:     YES     : 79-34-5
-:C1=CC(=CC=C1N)Cl                                                                   :      0.5483:      0.8400:      1.4146:     -0.5746:      1.0407:     YES     : 106-47-8
-:C1=CC(=C(C=C1N)Cl)Cl                                                               :      0.8271:      1.3900:      1.7133:     -0.3233:      1.0507:     YES     : 95-76-1
-:C1CC2=CC=CC3=C2C1=CC=C3                                                            :      2.6457:      3.5500:      3.6617:     -0.1117:      0.0496:     YES     : 83-32-9
-:C1=CC=C2C3=C4C(=CC=C3)C5=CC=CC=C5C4=CC2=C1                                         :      3.9673:      5.2300:      5.0777:      0.1523:      3.1333:     YES     : 205-99-2
-:C1=CC=C2C(=C1)C=CC3=CC4=C(C=CC5=CC=CC=C54)C=C32                                    :      5.2429:      5.6800:      6.4443:     -0.7643:      5.1021:     NO      : 53-70-3
-:C1=CC=C(C(=C1)C2=C(C=C(C=C2Cl)Cl)Cl)Cl                                             :      3.8769:      5.6100:      4.9808:      0.6292:      0.0823:     YES     : 62796-65-0
-:C1=CC(=CC=C1C2=C(C(=C(C=C2)Cl)Cl)Cl)Cl                                             :      4.1061:      5.8600:      5.2264:      0.6336:      0.0852:     YES     : 33025-41-1
-:C1=CC(=C(C=C1Cl)Cl)C2=CC(=C(C(=C2Cl)Cl)Cl)Cl                                       :      5.2700:      6.7200:      6.4733:      0.2467:      0.1033:     YES     : 35694-06-5
-:C1=C(C=C(C(=C1C2=CC(=C(C=C2Cl)Cl)Cl)Cl)Cl)Cl                                       :      4.6153:      6.6600:      5.7719:      0.8881:      0.1015:     YES     : 51908-16-8
-:C1=C(C=C(C(=C1Cl)C2=C(C=C(C=C2Cl)Cl)Cl)Cl)Cl                                       :      4.9187:      6.5600:      6.0970:      0.4630:      0.1000:     YES     : 33979-03-2
-:C1=CC(=C(C(=C1C2=CC(=C(C(=C2)Cl)Cl)Cl)Cl)Cl)Cl                                     :      5.0150:      5.3500:      6.2002:     -0.8502:      0.1084:     YES     : 69782-90-7
-:C1=C(C=C(C(=C1Cl)Cl)Cl)C2=CC(=C(C=C2Cl)Cl)Cl                                       :      5.0943:      5.3100:      6.2851:     -0.9751:      0.1017:     YES     : 52663-72-6
-:C1=C(C=C(C(=C1Cl)Cl)Cl)C2=CC(=C(C(=C2)Cl)Cl)Cl                                     :      5.3184:      5.3200:      6.5252:     -1.2052:      0.1069:     YES     : 32774-16-6
-:C1=CC(=C(C(=C1C2=C(C(=CC(=C2Cl)Cl)Cl)Cl)Cl)Cl)Cl                                   :      5.2454:      6.1000:      6.4470:     -0.3470:      0.1147:     YES     : 52663-70-4
-:C1=C(C(=CC(=C1Cl)Cl)Cl)C2=CC(=C(C(=C2Cl)Cl)Cl)Cl                                   :      5.7244:      6.3000:      6.9602:     -0.6602:      0.1149:     YES     : 35065-29-3
-:C1=C(C(=C(C(=C1Cl)Cl)C2=C(C(=CC(=C2Cl)Cl)Cl)Cl)Cl)Cl                               :      6.0032:      6.5800:      7.2589:     -0.6789:      0.1248:     YES     : 2136-99-4
-:C1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl                           :      6.2820:      6.6000:      7.5576:     -0.9576:      0.1348:     YES     : 40186-72-9
-:CCCCCCCC                                                                           :      2.2125:      4.7000:      3.1976:      1.5024:      0.0042:     YES     : 111-65-9
-:CC1=C(C(=C(C(=C1C)[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])C                             :      2.9851:      4.1500:      4.0254:      0.1246:      4.0581:     NO      : 145-39-1
-:CC1COCC2=CC3=C(C=C12)C(C(C3(C)C)C)(C)C                                             :      4.0746:      3.9700:      5.1927:     -1.2227:      2.0682:     YES     : 1222-05-5
-:CC1CC(C2=C(C1(C)C)C=C(C(=C2)C(=O)C)C)(C)C                                          :      3.5536:      4.0100:      4.6345:     -0.6245:      0.0714:     YES     : 21145-77-7
-:CC1C(C2=C(C1(C)C)C=C(C(=C2)C(=O)C)C)C(C)C                                          :      3.3689:      4.3600:      4.4365:     -0.0765:      0.0692:     YES     : 68140-48-7
-:COC1=C(C=CC(=C1)Cl)OC2=C(C=C(C=C2)Cl)Cl                                            :      3.1186:      3.6200:      4.1683:     -0.5483:      0.1025:     YES     : 4640-01-1
-:CCCCC(CC)COC(=O)C1=CC=CC=C1O                                                       :      2.4762:      4.7000:      3.4801:      1.2199:      1.0438:     YES     : 118-60-5
-:CC1CC(CC(C1)(C)C)OC(=O)C2=CC=CC=C2O                                                :      1.8059:      4.5500:      2.7619:      1.7881:      1.0765:     YES     : 118-56-9
-:CC1=CC=CC=C1C(=O)OC                                                                :      0.5665:      2.1500:      1.4342:      0.7158:      0.0337:     YES     : 89-71-4
-:C1=CC(=CC(=C1)Br)O                                                                 :      0.6136:      0.4600:      1.4845:     -1.0245:      3.0216:     YES     : 591-20-8
-:C1=CC=C(C=C1)CO                                                                    :      0.6604:     -0.3500:      1.5347:     -1.8847:      0.0191:     YES     : 100-51-6
-:CC1=CC(=CC=C1)CO                                                                   :      1.1556:      0.1700:      2.0652:     -1.8952:      0.0213:     YES     : 587-03-1
-:C1=C(C(=CC(=C1Cl)Cl)Cl)N                                                           :      1.8805:      2.0800:      2.8419:     -0.7619:      0.0656:     YES     : 636-30-6
#:C1=CC=C(C(=C1)Cl)Cl                                                                :      1.3447:      2.7000:      2.2679:      0.4321:      0.0270:     YES     : 95-50-1
#:C1=CC=CC=C1                                                                        :      0.8739:      1.9900:      1.7634:      0.2266:      0.0072:     YES     : 71-43-2
#:C1=CC=C(C(=C1)C(=C(Cl)Cl)C2=CC=C(C=C2)Cl)Cl                                        :      4.7736:      5.8900:      5.9415:     -0.0515:      0.0896:     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~:      3.4646:      4.5300:      4.5391:     -0.0091:     18.1612:     NO      : 72-20-8
#:[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       :      5.0123:      5.3000:      6.1973:     -0.8973:     10.1217:     NO      : 5103-73-1
#:COP(=O)(OC)OC=C(Cl)Cl                                                              :      0.7336:      1.9500:      1.6132:      0.3368:      0.0834:     YES     : 62-73-7
#:CCOP(=S)(OCC)SCCSCC                                                                :      1.6371:      3.2000:      2.5811:      0.6189:      0.0935:     YES     : 298-04-4
#:COP(=S)(OC)OC1=CC(=C(C=C1Cl)Cl)Cl                                                  :      2.4898:      3.5400:      3.4947:      0.0453:      0.1034:     YES     : 299-84-3
#:COP(=S)(OC)OC1=CC=C(C=C1)[N+](=O)[O-]                                              :      1.1842:      2.0700:      2.0959:     -0.0259:      2.0927:     YES     : 298-00-0
#:CCCSP(=S)(OCC)OC1=C(C=C(C=C1)Cl)Cl                                                 :      2.7053:      4.0000:      3.7255:      0.2745:      1.0918:     YES     : 34643-46-4
#:CCOP(=S)(OCC)OP(=S)(OCC)OCC                                                        :      1.9105:      3.2000:      2.8741:      0.3259:      0.1253:     YES     : 3689-24-5
#:CCOP(=S)(OCC)OC1=C(C=C(C=C1)Cl)Cl                                                  :      2.1903:      3.2900:      3.1738:      0.1162:      0.0951:     YES     : 97-17-6
#:CC1(C(C1C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C                               :      4.2789:      5.4700:      5.4115:      0.0585:      1.1185:     YES     : 52645-53-1
#:C1=CC(=CC=C1C(CCl)C2=CC=C(C=C2)Cl)Cl                                               :      3.8956:      4.7900:      5.0009:     -0.2109:      1.0716:     YES     : 2642-80-0
#:CC(C)(C)CC(C)(C)C1=CC=CC=C1O                                                       :      2.8859:      3.2800:      3.9191:     -0.6391:      1.0256:     YES     : 27193-28-8
#:CCCCC(CC)COP(=O)(OC1=CC=CC=C1)OC2=CC=CC=C2                                         :      4.5648:      5.3900:      5.7178:     -0.3278:      0.1123:     YES     : 1241-94-7
#:C1=CC=C(C=C1)OP(=O)(OC2=CC=CC=C2)OC3=CC=CC=C3                                      :      3.6895:      4.9400:      4.7801:      0.1599:      0.1220:     YES     : 115-86-6
#:CC1=CC=CC=C1OP(=O)(OC2=CC=CC=C2C)OC3=CC=CC=C3C                                     :      4.0591:      5.5000:      5.1760:      0.3240:      1.1194:     YES     : 78-30-8
#:CC1=CC=C(C=C1)OP(=O)(OC2=CC=C(C=C2)C)OC3=CC=C(C=C3)C                               :      4.5449:      5.8500:      5.6965:      0.1535:      1.1260:     YES     : 78-32-0
#:CC(Cl)(Cl)Cl                                                                       :      1.3343:      2.7500:      2.2567:      0.4933:      0.0287:     YES     : 71-55-6
#:C(C(Cl)(Cl)Cl)Cl                                                                   :      1.6131:      2.6600:      2.5554:      0.1046:      0.0386:     YES     : 630-20-6
#:C(=C(Cl)Cl)Cl                                                                      :      1.3586:      2.4100:      2.2828:      0.1272:      0.0290:     YES     : 79-01-6
#:C(Cl)(Br)Br                                                                        :      1.1631:      2.1600:      2.0733:      0.0867:      5.0134:     NO      : 124-48-1
#:C1=CC=C(C(=C1)N)Cl                                                                 :      0.6031:      1.0400:      1.4733:     -0.4333:      0.0572:     YES     : 95-51-2
#:C1=CC=C(C=C1)[N+](=O)[O-]                                                          :      0.8021:      1.2100:      1.6865:     -0.4765:      2.0241:     YES     : 98-95-3
#:C1=CC=C(C=C1)C#N                                                                   :      0.1930:      1.0400:      1.0339:      0.0061:      3.0210:     YES     : 100-47-0
#:C1=CC=C2C=CC=CC2=C1                                                                :      2.0627:      2.9900:      3.0372:     -0.0472:      0.0432:     YES     : 91-20-3
#:C1=CC=C2C(=C1)C3=CC=CC4=C3C2=CC=C4                                                 :      2.6673:      4.3500:      3.6848:      0.6652:      1.0953:     YES     : 206-44-0
#:C1=CC=C2C=C3C4=CC=CC5=C4C(=CC=C5)C3=CC2=C1                                         :      3.7800:      5.3300:      4.8770:      0.4530:      2.1455:     YES     : 207-08-9
#:C1=CC2=C3C(=C1)C4=CC=CC5=C4C6=C(C=C5)C=CC(=C36)C=C2                                :      4.8439:      5.5400:      6.0168:     -0.4768:      8.1474:     NO      : 191-24-2
#:C1=CC=C2C(=C1)C3=C4C2=CC5=CC=CC6=C5C4=C(C=C6)C=C3                                  :      4.2041:      5.6700:      5.3313:      0.3387:      8.1370:     NO      : 193-39-5
#:CC1=CC=CC2=CC=CC=C12                                                               :      2.7643:      3.2600:      3.7888:     -0.5288:      1.0336:     YES     : 90-12-0
#:CC1=C(C2=CC=CC=C2C=C1)C                                                            :      2.4215:      3.4700:      3.4215:      0.0485:      0.0466:     YES     : 573-98-8
#:CC1=CC2=C(C=C1)C=C(C=C2)C                                                          :      2.5831:      3.5900:      3.5946:     -0.0046:      0.0476:     YES     : 581-42-0
#:C1=CC=C(C(=C1)C2=CC=CC=C2Cl)Cl                                                     :      3.3194:      4.5200:      4.3835:      0.1365:      0.0624:     YES     : 13029-08-8
#:C1=CC=C(C(=C1)C2=CC=C(C=C2)Cl)Cl                                                   :      3.3678:      4.2100:      4.4354:     -0.2254:      0.0660:     YES     : 34883-43-7
#:C1=CC=C(C(=C1)C2=C(C(=CC=C2)Cl)Cl)Cl                                               :      3.8222:      5.1200:      4.9222:      0.1978:      0.0776:     YES     : 38444-78-9
#:C1=CC=C(C(=C1)C2=C(C=C(C=C2)Cl)Cl)Cl                                               :      3.6466:      4.8500:      4.7341:      0.1159:      0.0759:     YES     : 37680-66-3
#:C1=CC(=C(C(=C1)Cl)Cl)C2=CC=C(C=C2)Cl                                               :      3.8222:      5.3000:      4.9222:      0.3778:      0.0776:     YES     : 38444-85-8
#:C1=CC(=CC=C1C2=C(C=C(C=C2)Cl)Cl)Cl                                                 :      3.6517:      5.0600:      4.7395:      0.3205:      0.0737:     YES     : 7012-37-5
#:C1=CC(=CC(=C1)Cl)C2=CC(=C(C=C2)Cl)Cl                                               :      3.9979:      5.2700:      5.1104:      0.1596:      0.0792:     YES     : 37680-69-6
#:C1=CC(=CC=C1C2=CC(=C(C=C2)Cl)Cl)Cl                                                 :      3.8274:      5.2300:      4.9277:      0.3023:      0.0753:     YES     : 38444-90-5
#:C1=CC=C(C(=C1)C2=C(C(=C(C=C2)Cl)Cl)Cl)Cl                                           :      4.1010:      5.4900:      5.2209:      0.2691:      0.0875:     YES     : 52663-59-9
#:C1=CC(=C(C=C1Cl)Cl)C2=C(C=C(C=C2)Cl)Cl                                             :      4.4096:      5.6900:      5.5515:      0.1385:      0.0838:     YES     : 2437-79-8
#:C1=CC(=C(C=C1Cl)C2=C(C=CC(=C2)Cl)Cl)Cl                                             :      4.5852:      5.3800:      5.7397:     -0.3597:      0.0854:     YES     : 35693-99-3
#:C1=CC(=C(C=C1C2=C(C=C(C=C2)Cl)Cl)Cl)Cl                                             :      3.9305:      5.4900:      5.0382:      0.4518:      0.0836:     YES     : 32598-10-0
#:C1=CC(=C(C=C1C2=CC(=C(C=C2)Cl)Cl)Cl)Cl                                             :      4.1061:      5.3100:      5.2264:      0.0836:      0.0852:     YES     : 32598-13-3
#:C1=CC(=C(C(=C1)Cl)Cl)C2=C(C(=CC(=C2)Cl)Cl)Cl                                       :      4.7311:      6.0200:      5.8960:      0.1240:      0.1007:     YES     : 60145-20-2
#:C1=CC(=C(C=C1Cl)C2=C(C=CC(=C2Cl)Cl)Cl)Cl                                           :      4.8156:      5.7700:      5.9865:     -0.2165:      0.0917:     YES     : 38379-99-6
#:C1=CC(=C(C=C1Cl)Cl)C2=CC(=C(C=C2Cl)Cl)Cl                                           :      4.8156:      6.1100:      5.9865:      0.1235:      0.0917:     YES     : 38380-01-7
#:C1=CC(=C(C=C1C2=C(C=CC(=C2Cl)Cl)Cl)Cl)Cl                                           :      4.3365:      5.9800:      5.4732:      0.5068:      0.0916:     YES     : 38380-03-9
#:C1=CC(=CC(=C1)Cl)C2=C(C(=CC(=C2Cl)Cl)Cl)Cl                                         :      4.6827:      5.6400:      5.8441:     -0.2041:      0.0971:     YES     : 74472-36-9
#:C1=CC(=CC=C1C2=CC(=C(C(=C2Cl)Cl)Cl)Cl)Cl                                           :      4.5121:      5.6000:      5.6614:     -0.0614:      0.0932:     YES     : 74472-37-0
#:C1=CC(=C(C=C1C2=C(C=C(C=C2Cl)Cl)Cl)Cl)Cl                                           :      4.1609:      5.5200:      5.2850:      0.2350:      0.0900:     YES     : 56558-17-9
#:C1=CC(=C(C=C1C2=CC(=C(C(=C2)Cl)Cl)Cl)Cl)Cl                                         :      4.5606:      5.6700:      5.7133:     -0.0433:      0.0968:     YES     : 57465-28-8
#:C1=CC(=C(C(=C1C2=C(C(=C(C=C2)Cl)Cl)Cl)Cl)Cl)C                                      :      4.8621:      6.2100:      6.0364:      0.1736:      0.1014:     YES     : 38380-07-3
#:C1=CC(=C(C(=C1Cl)C2=C(C(=CC(=C2)Cl)Cl)Cl)Cl)Cl                                     :      5.4941:      6.4800:      6.7134:     -0.2334:      0.1085:     YES     : 52744-13-5
#:C1=CC(=C(C=C1Cl)C2=CC(=C(C(=C2Cl)Cl)Cl)Cl)Cl                                       :      5.2700:      6.6100:      6.4733:      0.1367:      0.1033:     YES     : 52712-04-6
#:C1=CC(=C(C(=C1Cl)C2=CC(=C(C=C2Cl)Cl)Cl)Cl)Cl                                       :      5.2700:      6.3300:      6.4733:     -0.1433:      0.1033:     YES     : 38380-04-0
#:C1=C(C=C(C(=C1Cl)C2=CC(=C(C=C2Cl)Cl)Cl)Cl)Cl                                       :      5.0943:      6.0300:      6.2851:     -0.2551:      0.1017:     YES     : 60145-22-4
#:C1=CC(=C(C=C1C2=C(C(=CC(=C2Cl)Cl)Cl)Cl)Cl)Cl                                       :      4.7909:      6.5600:      5.9601:      0.5999:      0.1032:     YES     : 74472-44-9
#:C1=CC(=C(C(=C1C2=CC(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl)Cl                                   :      5.2454:      6.3600:      6.4470:     -0.0870:      0.1147:     YES     : 35065-30-6
#:C1=C(C=C(C(=C1Cl)C2=CC(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl                                   :      5.5488:      6.9600:      6.7720:      0.1880:      0.1132:     YES     : 60145-23-5
#:C1=CC(=C(C=C1Cl)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl                                   :      5.5488:      6.8600:      6.7720:      0.0880:      0.1132:     YES     : 52712-05-7
#:C1=C(C=C(C(=C1Cl)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl)Cl                               :      5.8276:      7.4700:      7.0707:      0.3993:      0.1232:     YES     : 74472-52-9
#:CC1C(C2=C(C1(C)C)C(=O)CCC2)(C)C                                                    :      2.1712:      3.4600:      3.1534:      0.3066:      0.0630:     YES     : 33704-61-9
#:CC1CC2=C(CC1(C)C(=O)C)C(CCC2)(C)C                                                  :      2.8103:      3.6300:      3.8381:     -0.2081:      0.0642:     YES     : 54464-57-2
#:COC1=CC(=C(C=C1)C(=O)C2=CC=CC=C2)O                                                 :      2.1879:      3.0800:      3.1713:     -0.0913:      0.0850:     YES     : 131-57-7
#:CC(=O)C1=CC=C(C=C1)Cl                                                              :      1.1742:      1.6400:      2.0852:     -0.4452:      0.0290:     YES     : 99-91-2
#:CC1=C(C=C(C=C1)N)C                                                                 :      0.7698:      1.0700:      1.6519:     -0.5819:      0.0508:     YES     : 95-64-7
