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) =40

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%) =95

Defect of Split = 63.17

Intercept (c0) and slope (c1) calculated for each set individually:
Training set   : c0=   0.79353 c1=   0.84427
InvTraining set: c0=   0.84939 c1=   0.80799
Calibration set: c0=   0.78808 c1=   0.84826

Slope and intesept calculated with training set give the model:

%%%
Endpoint =   0.7935310 ( 0.0282745) +    0.8442653 ( 0.0073829) * 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
                                 :  0.8061:  0.7866:  0.9627
                                1:  0.0091:  0.0444:  0.0004
                                2:  0.0323:  0.0176:  0.0617
                                3:  0.0071:  0.0009:  0.0157
                                4:  0.0016:  0.0100:  0.0039
                                5:  0.0147:  0.0001:  0.0010
                                6:  0.0000:  0.0208:  0.0003
                                7:  0.0773:  0.0363:  0.0336
                                8:  0.0167:  0.0045:  0.0323
                                9:  0.0072:  0.0110:  0.0018
                               10:  0.0037:  0.0592:  0.0333
Rr2, i.e. average randomized R   :  0.0170:  0.0205:  0.0184
   CRp2=R*sqrt(R2-Rr2) [1]       :  0.7976:  0.7763:  0.9534:

 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          =    0.9627
r02         =    0.9612
rr02        =    0.9627
(r2-r02)/r2 =    0.0015 should be < 0.1 [1]
(r2-rr02)/r2=    0.0000 should be < 0.1 [1]
k           =    0.9930 should be 0.85 <  k < 1.15 [1]
kk          =    1.0029 should be 0.85 < kk < 1.15 [1]
Rm2(test)   =    0.9262 should be > 0.5 [2]

n           =      70
r2          =    0.9627
r02         =    0.9627
rr02        =    0.9612
(r2-r02)/r2 =    0.0000 should be < 0.1 [1]
(r2-rr02)/r2=    0.0015 should be < 0.1 [1]
k           =    1.0029 should be 0.85 <  k < 1.15 [1]
kk          =    0.9930 should be 0.85 < kk < 1.15 [1]
R*m2(test)  =    0.9608 should be > 0.5 [2]

Average Rm2 = 0.9435 should be larger 0.5 [3]
Delta Rm2 = 0.0346 should be lower 0.2 [3]
$$$
        :  n :  R2   :  CCC  :  IIC  :  CII  :  Q2   : CCCP  :  Q2F1 :  Q2F2 :  Q2F3 : <Rm2> :  RMSE  :    MAE :  F     
       A:  71: 0.8061: 0.8927: 0.5847: 0.9162: 0.7920: 0.6617:       :       :       :       :   0.783:   0.686:      287
       P:  71: 0.7866: 0.8835: 0.7779: 0.8998: 0.7734: 0.4603:       :       :       :       :   0.889:   0.762:      254
       C:  70: 0.9627: 0.9809: 0.8443: 0.9805: 0.9601: 0.9033: 0.9686: 0.9626: 0.9724: 0.9435:   0.308:   0.255:     1754

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 ] =       3.9905
 AD = Applicability domain

 :SMILES                                                                             :   DCW(3,15):        Expr:        Calc:   Expr-Calc:DefectSMILES:     AD      : ID 
+:C1=CC(=CC(=C1)Cl)Cl                                                                :      1.9600:      3.2900:      2.4483:      0.8417:      0.0310:     YES     : 541-73-1
+:C1=CC(=C(C=C1Cl)Cl)Cl                                                              :      2.6480:      3.4500:      3.0292:      0.4208:      0.0404:     YES     : 120-82-1
+:C1=C(C=C(C=C1Cl)Cl)Cl                                                              :      2.4425:      3.5700:      2.8557:      0.7143:      0.0385:     YES     : 108-70-3
+:C1=C(C=C(C(=C1Cl)Cl)Cl)Cl                                                          :      3.0179:      4.1800:      3.3414:      0.8386:      0.0493:     YES     : 634-90-2
+:C1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl                                                      :      3.5933:      4.3500:      3.8272:      0.5228:      0.0601:     YES     : 608-93-5
+:C1=CC=C(C=C1)Cl                                                                    :      1.1791:      2.4000:      1.7890:      0.6110:      0.0183:     YES     : 108-90-7
+:CC1=CC=C(C=C1)Cl                                                                   :      1.5599:      2.8700:      2.1105:      0.7595:      0.0192:     YES     : 106-43-4
+:CC1=CC(=C(C=C1Cl)Cl)Cl                                                             :      3.0288:      4.1700:      3.3506:      0.8194:      0.0413:     YES     : 6639-30-1
+:C1=CC=C(C=C1)Br                                                                    :      1.2261:      2.5100:      1.8287:      0.6813:      2.0122:     YES     : 108-86-1
+:CC1=CC=CC=C1C                                                                      :      1.6598:      2.7000:      2.1949:      0.5051:      0.0116:     YES     : 95-47-6
+:CCCC1=CC=CC=C1                                                                     :      2.3072:      3.1400:      2.7415:      0.3985:      0.0126:     YES     : 103-65-1
+:CC1=CC=C(C=C1)C                                                                    :      1.4643:      2.7600:      2.0298:      0.7302:      0.0132:     YES     : 106-42-3
+:C=CC1=CC=CC=C1                                                                     :      1.9827:      2.8600:      2.4675:      0.3925:      0.0124:     YES     : 100-42-5
+:C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)C(Cl)(Cl)Cl)Cl                                       :      6.6217:      5.4700:      6.3840:     -0.9140:      0.0962:     YES     : 50-29-3
+:COC1=CC=C(C=C1)C(C2=CC=C(C=C2)OC)C(Cl)(Cl)Cl                                       :      5.3756:      4.2600:      5.3320:     -1.0720:      0.0987:     YES     : 72-43-5
+:C1C=CC2C1C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl                                           :      4.5146:      5.6500:      4.6050:      1.0450:      2.1197:     YES     : 3734-48-3
+:CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC                                                   :      2.2825:      2.3200:      2.7206:     -0.4006:      1.1128:     YES     : 121-75-5
+:COP(=S)(OC)SCN1C(=O)C2=CC=CC=C2N=N1                                                :      2.5566:      2.5400:      2.9520:     -0.4120:      4.1838:     NO      : 86-50-0
+:CCCSP(=O)(OCC)SCCC                                                                 :      3.0324:      2.2600:      3.3537:     -1.0937:      1.0709:     YES     : 13194-48-4
+:CN(C)S(=O)(=O)C1=CC=C(C=C1)OP(=S)(OC)OC                                            :      0.8364:      2.1800:      1.4997:      0.6803:      1.1445:     YES     : 52-85-7
+:CC1=C(C=CC(=C1)OP(=S)(OC)OC)[N+](=O)[O-]                                           :      1.7021:      2.8900:      2.2306:      0.6594:      2.0949:     YES     : 122-14-5
+:CCOP(=S)(OCC)OC1=CC(=C(C=C1Cl)Br)Cl                                                :      4.0176:      3.6000:      4.1855:     -0.5855:      3.0973:     YES     : 4824-78-6
+:CCOP(=S)(OCC)SCSP(=S)(OCC)OCC                                                      :      3.3117:      3.1700:      3.5895:     -0.4195:      1.1377:     YES     : 563-12-2
+:CC1=C(C=CC(=C1)OP(=S)(OC)OC)SC                                                     :      1.7044:      3.2200:      2.2325:      0.9875:      0.0945:     YES     : 55-38-9
+:CCOP(=O)(NC(C)C)OC1=CC(=C(C=C1)SC)C                                                :      2.7215:      2.8000:      3.0912:     -0.2912:      1.1077:     YES     : 22224-92-6
+:CCOP(=S)(OCC)SCN1C2=C(C=C(C=C2)Cl)OC1=O                                            :      2.2799:      3.1500:      2.7184:      0.4316:      2.1537:     YES     : 2310-17-0
+:CNC(=O)OC1=CC=CC2=CC=CC=C21                                                        :      1.8910:      1.0900:      2.3900:     -1.3000:      3.0758:     YES     : 63-25-2
+:CC(C)(/C=N/OC(=O)NC)SC                                                             :      1.5170:      0.3500:      2.0743:     -1.7243:      7.0934:     NO      : 116-06-3
+:CC1(CC2=C(O1)C(=CC=C2)OC(=O)NC)C                                                   :      0.3601:      0.7700:      1.0975:     -0.3275:      1.1098:     YES     : 1563-66-2
+:C=C(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl                                                :      4.8998:      5.4800:      4.9303:      0.5497:      0.0666:     YES     : 2642-81-1
+:CCCCCCCCCC1=CC=CC=C1O                                                              :      3.5368:      3.4900:      3.7795:     -0.2895:      0.0281:     YES     : 25154-52-3
+:C1=CC=C(C=C1)O                                                                     :      0.1150:     -0.5300:      0.8906:     -1.4206:      0.0183:     YES     : 108-95-2
+:CCC1=CC=C(C=C1)O                                                                   :      0.8766:      0.6000:      1.5336:     -0.9336:      0.0201:     YES     : 123-07-9
+:CCNC1=NC(=NC(=N1)Cl)NC(C)(C)C                                                      :      3.4328:      4.2500:      3.6917:      0.5583:      6.1413:     NO      : 5915-41-3
+:CCC(C)NC1=NC(=NC(=N1)NCC)Cl                                                        :      3.3401:      3.6400:      3.6135:      0.0265:      5.1484:     NO      : 7286-69-3
+:C1=CC(=C(C=C1Br)Br)OC2=C(C=C(C=C2)Br)Br                                            :      4.9749:      5.8900:      4.9937:      0.8963:     11.0575:     NO      : 5436-43-1
+:COC1=CC=C(C=C1)Cl                                                                  :      1.3262:      2.3700:      1.9132:      0.4568:      0.0291:     YES     : 623-12-1
+:CCCCOP(=O)(OCCCC)OCCCC                                                             :      3.6608:      5.0000:      3.8843:      1.1157:      0.0693:     YES     : 126-73-8
+:CC1=CC=CC=C1OP(=O)(OC2=CC=CC=C2C)OC3=CC=CC=C3C                                     :      4.8998:      5.5000:      4.9303:      0.5697:      0.1549:     YES     : 78-30-8
+:C1=CC=C(C=C1)N                                                                     :      0.2207:      0.0100:      0.9799:     -0.9699:      0.0367:     YES     : 62-53-3
+:C1=CC=C(C=C1)C#N                                                                   :      0.2223:      1.0400:      0.9812:      0.0588:      3.0253:     YES     : 100-47-0
+:C1=CC=C2C(=C1)C=C3C=CC=CC3=N2                                                      :      3.9397:      3.1700:      4.1196:     -0.9496:      1.1024:     YES     : 260-94-6
+:C1=CC=C2C(=C1)C=CC3=CC=CC=C32                                                      :      4.1956:      3.8800:      4.3357:     -0.4557:      1.0716:     YES     : 85-01-8
+:C1=CC=C2C(=C1)C=CC3=C2C=CC4=CC=CC=C43                                              :      5.4376:      4.9100:      5.3843:     -0.4743:      6.0787:     NO      : 218-01-9
+:CC1=C2C=CC3=CC=CC=C3C2=CC=C1                                                       :      3.7566:      4.5000:      3.9651:      0.5349:      0.0855:     YES     : 832-69-9
+:C1=CC=C(C=C1)C2=CC=C(C=C2)Cl                                                       :      3.7121:      4.6200:      3.9276:      0.6924:      0.0552:     YES     : 2051-62-9
+:C1=CC=C(C=C1)C2=C(C(=CC=C2)Cl)Cl                                                   :      4.2875:      4.8900:      4.4133:      0.4767:      0.0660:     YES     : 16605-91-7
+:C1=CC=C(C=C1)C2=C(C=CC=C2Cl)Cl                                                     :      4.0990:      4.5000:      4.2542:      0.2458:      0.0583:     YES     : 33146-45-1
+:C1=CC=C(C=C1)C2=CC(=CC(=C2)Cl)Cl                                                   :      4.4930:      4.9900:      4.5868:      0.4032:      0.0678:     YES     : 34883-41-5
+:C1=CC=C(C=C1)C2=C(C(=C(C=C2)Cl)Cl)Cl                                               :      4.6574:      5.3300:      4.7256:      0.6044:      0.0749:     YES     : 55702-46-0
+:C1=CC=C(C=C1)C2=CC(=C(C=C2Cl)Cl)Cl                                                 :      4.6744:      5.3300:      4.7399:      0.5901:      0.0691:     YES     : 15862-07-4
+:C1=CC=C(C=C1)C2=C(C=C(C=C2Cl)Cl)Cl                                                 :      4.4689:      5.1800:      4.5665:      0.6135:      0.0673:     YES     : 35693-92-6
+:C1=CC(=CC=C1C2=C(C=CC(=C2)Cl)Cl)Cl                                                 :      5.0584:      5.3600:      5.0641:      0.2959:      0.0751:     YES     : 16606-02-3
+:C1=CC(=C(C=C1C2=C(C=CC(=C2)Cl)Cl)Cl)Cl                                             :      5.4283:      5.7900:      5.3764:      0.4136:      0.0840:     YES     : 32598-11-1
+:C1=CC(=C(C(=C1)Cl)C2=C(C=C(C=C2Cl)Cl)Cl)Cl                                         :      5.6196:      6.0600:      5.5380:      0.5220:      0.0889:     YES     : 56558-16-8
+:C1=CC(=C(C=C1C2=C(C=CC(=C2Cl)Cl)Cl)Cl)Cl                                           :      5.8151:      5.9800:      5.7030:      0.2770:      0.0872:     YES     : 38380-03-9
+:C1=CC(=C(C=C1Cl)Cl)C2=CC(=C(C(=C2Cl)Cl)Cl)Cl                                       :      6.7186:      6.7200:      6.4658:      0.2542:      0.1019:     YES     : 35694-06-5
+:C1=CC(=C(C=C1C2=C(C(=CC(=C2Cl)Cl)Cl)Cl)Cl)Cl                                       :      6.3905:      6.5600:      6.1888:      0.3712:      0.0980:     YES     : 74472-44-9
+:C1=C(C(=CC(=C1Cl)Cl)Cl)C2=C(C(=C(C=C2Cl)Cl)Cl)Cl                                   :      7.0885:      5.6800:      6.7781:     -1.0981:      0.1109:     YES     : 52663-69-1
+:C1=C(C(=CC(=C1Cl)Cl)Cl)C2=C(C(=CC(=C2Cl)Cl)Cl)Cl                                   :      7.2940:      6.2800:      6.9516:     -0.6716:      0.1127:     YES     : 52663-68-0
+:C1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)C2=CC(=C(C(=C2Cl)Cl)Cl)Cl                               :      7.6638:      5.7600:      7.2639:     -1.5039:      0.1217:     YES     : 35694-08-7
+:CC1=C(C=C(C(=C1[N+](=O)[O-])OC)C(C)(C)C)[N+](=O)[O-]                               :      2.6364:      3.9100:      3.0194:      0.8906:      4.0618:     NO      : 73507-41-2
+:CC(=O)C1=C2CCC(C2=CC(=C1)C(C)(C)C)(C)C                                             :      4.3192:      3.9600:      4.4401:     -0.4801:      0.0680:     YES     : 13171-00-1
+:CC1C(C2=C(C1(C)C)C=C(C(=C2)C)C(=O)C)(C)C                                           :      4.2535:      3.7800:      4.3846:     -0.6046:      0.0650:     YES     : 15323-35-0
+:CC1C(C2=C(C1(C)C)C(=O)CCC2)(C)C                                                    :      3.0513:      3.4600:      3.3697:      0.0903:      0.0608:     YES     : 33704-61-9
+:CCCCC(CC)COC(=O)/C=C/C1=CC=C(C=C1)OC                                               :      3.7693:      4.7700:      3.9758:      0.7942:      6.0539:     NO      : 83834-59-7
+:CCCCC(CC)COC(=O)C(=C(C1=CC=CC=C1)C2=CC=CC=C2)C#N                                   :      6.4119:      4.9600:      6.2069:     -1.2469:      3.0968:     YES     : 6197-30-4
+:CC(=O)C1=CC=CC=C1                                                                  :      1.4956:      1.0400:      2.0562:     -1.0162:      0.0250:     YES     : 98-86-2
+:C1=CC(=C(C=C1Cl)Cl)N                                                               :      1.6896:      1.6900:      2.2200:     -0.5300:      0.0588:     YES     : 554-00-7
+:C1=CC(=CC=C1O)F                                                                    :      0.5227:     -0.2800:      1.2348:     -1.5148:      2.0246:     YES     : 371-41-5
+:C1=CC=C(C=C1)CCO                                                                   :      1.1470:      0.1200:      1.7619:     -1.6419:      0.0201:     YES     : 60-12-8
-:C1=CC(=CC=C1Cl)Cl                                                                  :      2.2781:      2.9300:      2.7169:      0.2131:      0.0314:     YES     : 106-46-7
-:C1=C(C(=CC(=C1Cl)Cl)Cl)Cl                                                          :      3.2234:      4.0900:      3.5149:      0.5751:      0.0511:     YES     : 95-94-3
-:C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)Cl                                                  :      3.8589:      4.9000:      4.0515:      0.8485:      0.0729:     YES     : 118-74-1
-:CC1=CC=CC=C1Cl                                                                     :      2.0835:      3.0700:      2.5526:      0.5174:      0.0215:     YES     : 95-49-8
-:C1=CC=C(C=C1)I                                                                     :      1.2261:      2.7300:      1.8287:      0.9013:      2.0122:     YES     : 591-50-4
-:CC1=CC=CC=C1                                                                       :      1.5457:      2.4800:      2.0985:      0.3815:      0.0108:     YES     : 108-88-3
-:CCC1=CC=CC=C1                                                                      :      1.9265:      2.7900:      2.4200:      0.3700:      0.0117:     YES     : 100-41-4
-:CC1=CC(=CC=C1)C                                                                    :      1.6698:      2.9500:      2.2033:      0.7467:      0.0151:     YES     : 108-38-3
-:CC(C)C1=CC=CC=C1                                                                   :      2.1782:      3.2500:      2.6325:      0.6175:      0.0117:     YES     : 98-82-8
-:CC1=CC(=CC(=C1)C)C                                                                 :      2.1270:      3.2500:      2.5893:      0.6607:      0.0169:     YES     : 108-67-8
-:C1=CC=C(C(=C1)C(C2=CC=C(C=C2)Cl)C(Cl)Cl)Cl                                         :      5.7889:      5.1600:      5.6809:     -0.5209:      0.0857:     YES     : 53-19-0
-:C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)C(Cl)Cl)Cl                                           :      5.9844:      5.1900:      5.8459:     -0.6559:      0.0840:     YES     : 72-54-8
-:C1C2C3C4C1C(=O)C2C5(C3(C(C4(C5Cl)Cl)(Cl)Cl)Cl)Cl                                   :      2.8994:      3.3600:      3.2414:      0.1186:     13.1335:     NO      : 53494-70-5
-:C1=CC(C2C1C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl)Cl                                       :      5.1277:      4.2600:      5.1227:     -0.8627:      2.1292:     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            :      5.6274:      5.4900:      5.5446:     -0.0546:     10.1344:     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           :      5.6274:      5.5000:      5.5446:     -0.0446:     10.1344:     NO      : 5103-74-2
-:[C@@H]12[C@@H]([C@H](C([C@H]1Cl)Cl)Cl)[C@]3(C(=C([C@@]2(C3(Cl)Cl)Cl)Cl)Cl)Cl       :      6.2640:      5.3000:      6.0820:     -0.7820:     10.1435:     NO      : 5103-73-1
-:CCOP(=S)(OCC)OC1=NC(=NC(=C1)C)C(C)C                                                :      4.2085:      3.4300:      4.3466:     -0.9166:      2.1323:     YES     : 333-41-5
-:CC(C)OP(=O)(OC(C)C)SCC1=CC=CC=C1                                                   :      3.2711:      2.6000:      3.5552:     -0.9552:      0.0799:     YES     : 26087-47-8
-:CCOP(=S)(OCC)OC1=NC=CN=C1                                                          :      2.9947:      1.7000:      3.3219:     -1.6219:      2.1253:     YES     : 297-97-2
-:CCOP(=S)(CC)SC1=CC=CC=C1                                                           :      3.3688:      3.4400:      3.6377:     -0.1977:      0.0725:     YES     : 994-22-9
-:COC1=NN(C(=O)S1)CSP(=S)(OC)OC                                                      :      0.2904:      2.8500:      1.0387:      1.8113:      3.1543:     YES     : 950-37-8
-:CC(C)(C)CC(C)(C)C1=CC=CC=C1O                                                       :      3.1746:      3.2800:      3.4737:     -0.1937:      0.0301:     YES     : 27193-28-8
-:CC1=CC(=CC=C1)O                                                                    :      0.7013:     -0.0300:      1.3856:     -1.4156:      0.0210:     YES     : 108-39-4
-:CC1=CC(=CC(=C1)O)C                                                                 :      0.9716:      0.4200:      1.6138:     -1.1938:      0.0258:     YES     : 108-68-9
-:C1=CC(=CC(=C1)Cl)O                                                                 :      0.8958:      0.3100:      1.5499:     -1.2399:      0.0309:     YES     : 108-43-0
-:CC(C)NC1=NC(=NC(=N1)SC)NC(C)C                                                      :      3.0968:      4.4400:      3.4081:      1.0319:      5.1574:     NO      : 7287-19-6
-:CCNC1=NC(=NC(=N1)SC)NC(C)C                                                         :      2.7768:      4.3300:      3.1379:      1.1921:      6.1451:     NO      : 834-12-8
-:CCNC1=NC(=NC(=N1)Cl)NC(C)C                                                         :      2.9136:      2.3400:      3.2534:     -0.9134:      6.1381:     NO      : 1912-24-9
-:CC(C)NC1=NC(=NC(=N1)OC)NC(C)C                                                      :      2.6113:      2.9400:      2.9982:     -0.0582:      5.1513:     NO      : 1610-18-0
-:C1=CC(=C(C=C1Br)Br)OC2=CC(=C(C=C2Br)Br)Br                                          :      5.1239:      6.3000:      5.1195:      1.1805:     14.0536:     NO      : 60348-60-9
-:C1=C(C(=CC(=C1Br)Br)Br)OC2=CC(=C(C=C2Br)Br)Br                                      :      5.8546:      6.5200:      5.7364:      0.7836:     17.0552:     NO      : 68631-49-2
-:C1=C(C(=CC(=C1Br)Br)Br)OC2=C(C(=C(C=C2Br)Br)Br)Br                                  :      6.3798:      6.6100:      6.1798:      0.4302:     20.0549:     NO      : 207122-16-5
-:C1=C2C(=CC(=C1Cl)Cl)OC3=CC(=C(C=C3O2)Cl)Cl                                         :      4.6594:      5.5900:      4.7273:      0.8627:      2.1263:     YES     : 1746-01-6
-:C1=C2C(=CC(=C1Cl)Cl)OC3=C(C(=C(C=C3O2)Cl)Cl)Cl                                     :      5.0293:      5.7100:      5.0396:      0.6704:      2.1353:     YES     : 40321-76-4
-:C1=C2C(=CC(=C1Cl)Cl)OC3=C(O2)C(=C(C(=C3Cl)Cl)Cl)Cl                                 :      5.3952:      5.8900:      5.3485:      0.5415:      2.1460:     YES     : 39227-28-6
-:CC(C)COP(=O)(OCC(C)C)OCC(C)C                                                       :      3.2737:      4.6800:      3.5574:      1.1226:      0.0666:     YES     : 126-71-6
-:CC(=O)OC1=CC=CC=C1                                                                 :      0.9915:      0.8600:      1.6306:     -0.7706:      0.0348:     YES     : 122-79-2
-:C(C(Cl)Cl)(Cl)Cl                                                                   :      2.2227:      2.1700:      2.6701:     -0.5001:      0.0379:     YES     : 79-34-5
-:C1=CC(=CC=C1N)Cl                                                                   :      0.8147:      0.8400:      1.4813:     -0.6413:      1.0421:     YES     : 106-47-8
-:C1=CC(=C(C=C1N)Cl)Cl                                                               :      1.1846:      1.3900:      1.7936:     -0.4036:      1.0511:     YES     : 95-76-1
-:C1=CC=C2C(=C1)C=CC3=CC4=C(C=CC5=CC=CC=C54)C=C32                                    :      6.9376:      5.6800:      6.6507:     -0.9707:     12.0796:     NO      : 53-70-3
-:CC1=C(C2=CC=CC=C2C=C1)C                                                            :      2.7346:      3.4700:      3.1023:      0.3677:      0.0468:     YES     : 573-98-8
-:C1=CC=C(C=C1)C2=CC=CC=C2Cl                                                         :      3.7291:      4.1600:      3.9419:      0.2181:      0.0494:     YES     : 2051-60-7
-:C1=CC(=C(C=C1Cl)Cl)C2=C(C=C(C=C2)Cl)Cl                                             :      5.5509:      5.6900:      5.4800:      0.2100:      0.0862:     YES     : 2437-79-8
-:C1=CC=C(C(=C1)C2=C(C=C(C=C2Cl)Cl)Cl)Cl                                             :      5.0443:      5.6100:      5.0522:      0.5578:      0.0781:     YES     : 62796-65-0
-:C1=CC(=CC=C1C2=C(C(=C(C=C2)Cl)Cl)Cl)Cl                                             :      5.4283:      5.8600:      5.3764:      0.4836:      0.0840:     YES     : 33025-41-1
-:C1=CC(=C(C=C1Cl)Cl)C2=CC(=C(C=C2Cl)Cl)Cl                                           :      6.1432:      6.1100:      5.9800:      0.1300:      0.0911:     YES     : 38380-01-7
-:C1=CC(=C(C=C1Cl)Cl)C2=CC(=C(C(=C2)Cl)Cl)Cl                                         :      6.3317:      5.6000:      6.1392:     -0.5392:      0.0988:     YES     : 65510-44-3
-:C1=C(C=C(C(=C1C2=CC(=C(C=C2Cl)Cl)Cl)Cl)Cl)Cl                                       :      6.1850:      6.6600:      6.0153:      0.6447:      0.0961:     YES     : 51908-16-8
-:C1=C(C=C(C(=C1Cl)C2=C(C=C(C=C2Cl)Cl)Cl)Cl)Cl                                       :      6.3077:      6.5600:      6.1189:      0.4411:      0.0983:     YES     : 33979-03-2
-:C1=CC(=C(C(=C1C2=CC(=C(C(=C2)Cl)Cl)Cl)Cl)Cl)Cl                                     :      6.5790:      5.3500:      6.3479:     -0.9979:      0.1056:     YES     : 69782-90-7
-:C1=C(C=C(C(=C1Cl)Cl)Cl)C2=CC(=C(C=C2Cl)Cl)Cl                                       :      6.5131:      5.3100:      6.2923:     -0.9823:      0.1001:     YES     : 52663-72-6
-:C1=C(C=C(C(=C1Cl)Cl)Cl)C2=CC(=C(C(=C2)Cl)Cl)Cl                                     :      6.7016:      5.3200:      6.4515:     -1.1315:      0.1077:     YES     : 32774-16-6
-:C1=CC(=C(C(=C1C2=C(C(=CC(=C2Cl)Cl)Cl)Cl)Cl)Cl)Cl                                   :      6.9659:      6.1000:      6.6746:     -0.5746:      0.1088:     YES     : 52663-70-4
-:C1=C(C(=CC(=C1Cl)Cl)Cl)C2=CC(=C(C(=C2Cl)Cl)Cl)Cl                                   :      7.2940:      6.3000:      6.9516:     -0.6516:      0.1127:     YES     : 35065-29-3
-:C1=C(C(=C(C(=C1Cl)Cl)C2=C(C(=CC(=C2Cl)Cl)Cl)Cl)Cl)Cl                               :      7.6638:      6.5800:      7.2639:     -0.6839:      0.1217:     YES     : 2136-99-4
-:C1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl                           :      8.0337:      6.6000:      7.5761:     -0.9761:      0.1306:     YES     : 40186-72-9
-:CCCCCCCC                                                                           :      2.6539:      4.7000:      3.0341:      1.6659:      0.0063:     YES     : 111-65-9
-:CC1=C(C(=C(C(=C1C)[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])C                             :      3.6757:      4.1500:      3.8968:      0.2532:      4.0570:     NO      : 145-39-1
-:CC1COCC2=CC3=C(C=C12)C(C(C3(C)C)C)(C)C                                             :      5.1635:      3.9700:      5.1529:     -1.1829:      2.0849:     YES     : 1222-05-5
-:CC1CC(C2=C(C1(C)C)C=C(C(=C2)C(=O)C)C)(C)C                                          :      4.6343:      4.0100:      4.7061:     -0.6961:      0.0659:     YES     : 21145-77-7
-:COC1=C(C=CC(=C1)Cl)OC2=C(C=C(C=C2)Cl)Cl                                            :      4.3004:      3.6200:      4.4242:     -0.8042:      0.0955:     YES     : 4640-01-1
-:CCCCC(CC)COC(=O)C1=CC=CC=C1O                                                       :      2.7432:      4.7000:      3.1095:      1.5905:      0.0503:     YES     : 118-60-5
-:CC1CC(CC(C1)(C)C)OC(=O)C2=CC=CC=C2O                                                :      2.5696:      4.5500:      2.9630:      1.5870:      1.0721:     YES     : 118-56-9
-:CC(=O)C1=CC=C(C=C1)Cl                                                              :      1.5098:      1.6400:      2.0682:     -0.4282:      0.0334:     YES     : 99-91-2
-:CC1=CC=CC=C1C(=O)OC                                                                :      1.1057:      2.1500:      1.7270:      0.4230:      0.0355:     YES     : 89-71-4
-:C1=CC(=CC(=C1)Br)O                                                                 :      1.0511:      0.4600:      1.6810:     -1.2210:      3.0216:     YES     : 591-20-8
-:C1=CC=C(C=C1)CO                                                                    :      0.7662:     -0.3500:      1.4404:     -1.7904:      0.0192:     YES     : 100-51-6
-:CC1=CC(=CC=C1)CO                                                                   :      1.3525:      0.1700:      1.9354:     -1.7654:      0.0220:     YES     : 587-03-1
-:C1=C(C(=CC(=C1Cl)Cl)Cl)N                                                           :      2.2650:      2.0800:      2.7058:     -0.6258:      0.0695:     YES     : 636-30-6
#:C1=CC=CC=C1                                                                        :      1.1649:      1.9900:      1.7770:      0.2130:      0.0099:     YES     : 71-43-2
#:CC1=CC(=C(C=C1)C)C                                                                 :      1.9215:      2.9400:      2.4158:      0.5242:      0.0151:     YES     : 95-63-6
#:C1=CC=C(C(=C1)C(=C(Cl)Cl)C2=CC=C(C=C2)Cl)Cl                                        :      6.0506:      5.8900:      5.9018:     -0.0118:      0.0882:     YES     : 3424-82-6
#:C1=CC=C(C(=C1)C(C2=CC=C(C=C2)Cl)C(Cl)(Cl)Cl)Cl                                     :      6.4262:      5.7700:      6.2189:     -0.4489:      0.0979:     YES     : 789-02-6
#:C1(C(C(C(C(C1Cl)Cl)Cl)Cl)Cl)Cl                                                     :      3.0738:      3.0400:      3.3886:     -0.3486:      0.0654:     YES     : 319-84-6
#:C1[C@@H]2[C@H](COS(=O)O1)[C@@]3(C(=C([C@]2(C3(Cl)Cl)Cl)Cl)Cl)Cl                    :      2.9224:      3.8700:      3.2608:      0.6092:      9.1511:     NO      : 959-98-8
#:C1C(C2C3C1C4C5(C2(C(C3(C45Cl)Cl)(Cl)Cl)Cl)Cl)C=O                                   :      3.3464:      3.1500:      3.6187:     -0.4687:     12.1335:     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     :      4.7455:      4.5900:      4.8000:     -0.2100:     18.1211:     NO      : 1024-57-3
#:COP(=O)(OC)OC=C(Cl)Cl                                                              :      1.5172:      1.9500:      2.0744:     -0.1244:      0.0786:     YES     : 62-73-7
#:CCOP(=S)(OCC)SCCSCC                                                                :      2.3167:      3.2000:      2.7494:      0.4506:      0.0934:     YES     : 298-04-4
#:COP(=S)(OC)OC1=CC(=C(C=C1Cl)Cl)Cl                                                  :      3.1007:      3.5400:      3.4114:      0.1286:      0.1048:     YES     : 299-84-3
#:CCOP(=S)(OCC)OC1=NOC(=C1)C2=CC=CC=C2                                               :      3.4589:      3.2600:      3.7138:     -0.4538:      1.1407:     YES     : 18854-01-8
#:COP(=S)(OC)OC1=CC=C(C=C1)[N+](=O)[O-]                                              :      1.5154:      2.0700:      2.0729:     -0.0029:      2.0931:     YES     : 298-00-0
#:CCOP(=S)(OCC)SCSCC                                                                 :      1.9359:      3.1500:      2.4280:      0.7220:      0.0925:     YES     : 298-02-2
#:CCCSP(=S)(OCC)OC1=C(C=C(C=C1)Cl)Cl                                                 :      3.5533:      4.0000:      3.7935:      0.2065:      1.0935:     YES     : 34643-46-4
#:CCOP(=S)(OCC)OC1=C(C=C(C=C1)Cl)Cl                                                  :      2.7633:      3.2900:      3.1265:      0.1635:      0.0935:     YES     : 97-17-6
#:CC1(C(C1C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C                               :      6.0630:      5.4700:      5.9123:     -0.4423:      1.1398:     YES     : 52645-53-1
#:C1=CC(=CC=C1C(CCl)C2=CC=C(C=C2)Cl)Cl                                               :      5.1996:      4.7900:      5.1833:     -0.3933:      1.0712:     YES     : 2642-80-0
#:C1=CC=C(C(=C1)O)Cl                                                                 :      0.4810:      0.5600:      1.1996:     -0.6396:      0.0290:     YES     : 95-57-8
#:CCCCC(CC)COP(=O)(OC1=CC=CC=C1)OC2=CC=CC=C2                                         :      5.7075:      5.3900:      5.6122:     -0.2222:      0.1102:     YES     : 1241-94-7
#:C1=CC=C(C=C1)OP(=O)(OC2=CC=CC=C2)OC3=CC=CC=C3                                      :      4.9818:      4.9400:      4.9995:     -0.0595:      0.1468:     YES     : 115-86-6
#:CC1=CC=C(C=C1)OP(=O)(OC2=CC=C(C=C2)C)OC3=CC=C(C=C3)C                               :      5.9970:      5.8500:      5.8566:     -0.0066:      1.1475:     YES     : 78-32-0
#:CC(Cl)(Cl)Cl                                                                       :      1.8528:      2.7500:      2.3578:      0.3922:      0.0289:     YES     : 71-55-6
#:C(C(Cl)(Cl)Cl)Cl                                                                   :      2.2227:      2.6600:      2.6701:     -0.0101:      0.0379:     YES     : 630-20-6
#:C(=C(Cl)Cl)Cl                                                                      :      1.8471:      2.4100:      2.3530:      0.0570:      0.0282:     YES     : 79-01-6
#:C(Cl)(Br)Br                                                                        :      1.6743:      2.1600:      2.2071:     -0.0471:      5.0126:     NO      : 124-48-1
#:C(Br)(Br)Br                                                                        :      1.8296:      1.8700:      2.3382:     -0.4682:      8.0034:     NO      : 75-25-2
#:C1=CC=C(C(=C1)N)Cl                                                                 :      0.7604:      1.0400:      1.4355:     -0.3955:      0.0560:     YES     : 95-51-2
#:C1=CC=C(C=C1)[N+](=O)[O-]                                                          :      1.0626:      1.2100:      1.6907:     -0.4807:      2.0287:     YES     : 98-95-3
#:C1=CC=C2C=CC=CC2=C1                                                                :      2.4352:      2.9900:      2.8495:      0.1405:      0.0435:     YES     : 91-20-3
#:C1CC2=CC=CC3=C2C1=CC=C3                                                            :      2.8803:      3.5500:      3.2252:      0.3248:      0.0760:     YES     : 83-32-9
#:C1=CC=C2C=C3C=CC=CC3=CC2=C1                                                        :      3.3758:      3.9700:      3.6436:      0.3264:      0.0846:     YES     : 120-12-7
#:C1=CC=C2C3=C4C(=CC=C3)C5=CC=CC=C5C4=CC2=C1                                         :      5.3660:      5.2300:      5.3238:     -0.0938:     13.0849:     NO      : 205-99-2
#:C1=CC=C2C=C3C4=CC=CC5=C4C(=CC=C5)C3=CC2=C1                                         :      5.1132:      5.3300:      5.1104:      0.2196:     12.0911:     NO      : 207-08-9
#:C1=CC2=C3C(=C1)C4=CC=CC5=C4C6=C(C=C5)C=CC(=C36)C=C2                                :      5.1874:      5.5400:      5.1730:      0.3670:     18.0871:     NO      : 191-24-2
#:C1=CC=C2C(=C1)C3=C4C2=CC5=CC=CC6=C5C4=C(C=C6)C=C3                                  :      5.4561:      5.6700:      5.3999:      0.2701:     18.0884:     NO      : 193-39-5
#:CC1=CC=CC2=CC=CC=C12                                                               :      3.1968:      3.2600:      3.4925:     -0.2325:      1.0357:     YES     : 90-12-0
#:CC1=CC2=C(C=C1)C=C(C=C2)C                                                          :      3.1795:      3.5900:      3.4779:      0.1121:      0.0476:     YES     : 581-42-0
#:C1=CC=C(C(=C1)C2=CC=CC=C2Cl)Cl                                                     :      4.3045:      4.5200:      4.4276:      0.0924:      0.0602:     YES     : 13029-08-8
#:C1=CC=C(C(=C1)C2=CC=C(C=C2)Cl)Cl                                                   :      4.2875:      4.2100:      4.4133:     -0.2033:      0.0660:     YES     : 34883-43-7
#:C1=CC=C(C(=C1)C2=C(C(=CC=C2)Cl)Cl)Cl                                               :      4.8629:      5.1200:      4.8991:      0.2209:      0.0768:     YES     : 38444-78-9
#:C1=CC=C(C(=C1)C2=C(C=C(C=C2)Cl)Cl)Cl                                               :      4.6574:      4.8500:      4.7256:      0.1244:      0.0749:     YES     : 37680-66-3
#:C1=CC(=CC=C1C2=C(C=C(C=C2)Cl)Cl)Cl                                                 :      4.8529:      5.0600:      4.8907:      0.1693:      0.0733:     YES     : 7012-37-5
#:C1=CC(=CC(=C1)Cl)C2=CC(=C(C=C2)Cl)Cl                                               :      5.0683:      5.2700:      5.0725:      0.1975:      0.0786:     YES     : 37680-69-6
#:C1=CC(=CC=C1C2=CC(=C(C=C2)Cl)Cl)Cl                                                 :      5.0584:      5.2300:      5.0641:      0.1659:      0.0751:     YES     : 38444-90-5
#:C1=CC=C(C(=C1)C2=C(C(=C(C=C2)Cl)Cl)Cl)Cl                                           :      5.2328:      5.4900:      5.2114:      0.2786:      0.0857:     YES     : 52663-59-9
#:C1=CC(=CC(=C1)Cl)C2=C(C(=C(C=C2)Cl)Cl)Cl                                           :      5.4382:      5.8900:      5.3848:      0.5052:      0.0875:     YES     : 74338-24-2
#:C1=CC(=C(C(=C1)Cl)Cl)C2=CC(=C(C=C2)Cl)Cl                                           :      5.4382:      5.9200:      5.3848:      0.5352:      0.0875:     YES     : 41464-43-1
#:C1=CC(=C(C=C1C2=C(C=C(C=C2)Cl)Cl)Cl)Cl                                             :      5.2228:      5.4900:      5.2030:      0.2870:      0.0822:     YES     : 32598-10-0
#:C1=CC(=C(C=C1C2=CC(=C(C=C2)Cl)Cl)Cl)Cl                                             :      5.4283:      5.3100:      5.3764:     -0.0664:      0.0840:     YES     : 32598-13-3
#:C1=CC(=C(C(=C1)Cl)Cl)C2=C(C(=CC(=C2)Cl)Cl)Cl                                       :      6.0136:      6.0200:      5.8706:      0.1494:      0.0983:     YES     : 60145-20-2
#:C1=CC(=C(C=C1Cl)C2=C(C=CC(=C2Cl)Cl)Cl)Cl                                           :      6.1432:      5.7700:      5.9800:     -0.2100:      0.0911:     YES     : 38379-99-6
#:C1=CC(=CC(=C1)Cl)C2=C(C(=CC(=C2Cl)Cl)Cl)Cl                                         :      6.0305:      5.6400:      5.8849:     -0.2449:      0.0925:     YES     : 74472-36-9
#:C1=CC(=CC=C1C2=CC(=C(C(=C2Cl)Cl)Cl)Cl)Cl                                           :      6.0206:      5.6000:      5.8765:     -0.2765:      0.0890:     YES     : 74472-37-0
#:C1=CC(=C(C=C1C2=C(C=C(C=C2Cl)Cl)Cl)Cl)Cl                                           :      5.6097:      5.5200:      5.5296:     -0.0096:      0.0853:     YES     : 56558-17-9
#:C1=CC(=C(C=C1C2=CC(=C(C(=C2)Cl)Cl)Cl)Cl)Cl                                         :      6.0036:      5.6700:      5.8622:     -0.1922:      0.0948:     YES     : 57465-28-8
#:C1=CC(=C(C(=C1C2=C(C(=C(C=C2)Cl)Cl)Cl)Cl)Cl)C                                      :      6.2779:      6.2100:      6.0938:      0.1162:      0.0978:     YES     : 38380-07-3
#:C1=CC(=C(C(=C1Cl)C2=C(C(=CC(=C2)Cl)Cl)Cl)Cl)Cl                                     :      6.9071:      6.4800:      6.6250:     -0.1450:      0.1096:     YES     : 52744-13-5
#:C1=CC(=C(C=C1Cl)C2=CC(=C(C(=C2Cl)Cl)Cl)Cl)Cl                                       :      6.7186:      6.6100:      6.4658:      0.1442:      0.1019:     YES     : 52712-04-6
#:C1=CC(=C(C(=C1)Cl)C2=C(C(=C(C=C2Cl)Cl)Cl)Cl)Cl                                     :      6.1950:      6.6000:      6.0237:      0.5763:      0.0996:     YES     : 74472-40-5
#:C1=CC(=C(C(=C1Cl)C2=CC(=C(C=C2Cl)Cl)Cl)Cl)Cl                                       :      6.7186:      6.3300:      6.4658:     -0.1358:      0.1019:     YES     : 38380-04-0
#:C1=C(C=C(C(=C1Cl)C2=CC(=C(C=C2Cl)Cl)Cl)Cl)Cl                                       :      6.5131:      6.0300:      6.2923:     -0.2623:      0.1001:     YES     : 60145-22-4
#:C1=CC(=C(C(=C1C2=CC(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl)Cl                                   :      6.9659:      6.3600:      6.6746:     -0.3146:      0.1088:     YES     : 35065-30-6
#:C1=CC(=C(C(=C1C2=C(C(=C(C=C2Cl)Cl)Cl)Cl)Cl)Cl)Cl                                   :      6.7604:      6.7800:      6.5011:      0.2789:      0.1069:     YES     : 52663-71-5
#:C1=C(C=C(C(=C1Cl)C2=CC(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl                                   :      7.0885:      6.9600:      6.7781:      0.1819:      0.1109:     YES     : 60145-23-5
#:C1=CC(=C(C=C1Cl)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl                                   :      7.0885:      6.8600:      6.7781:      0.0819:      0.1109:     YES     : 52712-05-7
#:CC1C(C2=C(C1(C)C)C=C(C(=C2)C(=O)C)C)C(C)C                                          :      4.3668:      4.3600:      4.4803:     -0.1203:      0.0626:     YES     : 68140-48-7
#:CC1CC2=C(CC1(C)C(=O)C)C(CCC2)(C)C                                                  :      3.8129:      3.6300:      4.0126:     -0.3826:      0.0626:     YES     : 54464-57-2
#:CC1=CC=C(C=C1)/C=C/2\C3CCC(C2=O)(C3(C)C)C                                          :      3.2816:      3.3900:      3.5641:     -0.1741:     10.0862:     NO      : 38102-62-4
#:COC1=CC(=C(C=C1)C(=O)C2=CC=CC=C2)O                                                 :      2.9505:      3.0800:      3.2846:     -0.2046:      0.0819:     YES     : 131-57-7
