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=5
The number of active SMILES attributes (ASA) =62

CORRELATION BALANCE is used

Sk are used
SSk are used


Attention! Some SMILES are containing dot (i.e. "."); Dots are replaced by ""

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 = 110.20

Intercept (c0) and slope (c1) calculated for each set individually:
Training set   : c0=   0.45707 c1=   0.27836
InvTraining set: c0=   0.74412 c1=   0.27707
Calibration set: c0=   1.08178 c1=   0.18869

Slope and intesept calculated with training set give the model:

Endpoint =   0.4570661 ( 0.0343987) +    0.2783561 ( 0.0037508) * DCW(5,15)
%%%

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 
                                 :      79:      77:      78
                                 :  0.4514:  0.4673:  0.6535
                                1:  0.0203:  0.0015:  0.0004
                                2:  0.0010:  0.0005:  0.0039
                                3:  0.0801:  0.0049:  0.0178
                                4:  0.0017:  0.0054:  0.0007
                                5:  0.0173:  0.0003:  0.0119
                                6:  0.0013:  0.0000:  0.0018
                                7:  0.0005:  0.0000:  0.0031
                                8:  0.0009:  0.0062:  0.0290
                                9:  0.0648:  0.0010:  0.0050
                               10:  0.0017:  0.0002:  0.0061
Rr2, i.e. average randomized R   :  0.0189:  0.0020:  0.0080
   CRp2=R*sqrt(R2-Rr2) [1]       :  0.4418:  0.4663:  0.6495:

 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= -2.0 Max=  6.3 Middle=  2.1

n           =      78
r2          =    0.6535
r02         =    0.6535
rr02        =    0.4947
(r2-r02)/r2 =    0.0000 should be < 0.1 [1]
(r2-rr02)/r2=    0.2430 should be < 0.1 [1]
k           =    0.9596 should be 0.85 <  k < 1.15 [1]
kk          =    0.9838 should be 0.85 < kk < 1.15 [1]
Rm2(test)   =    0.6509 should be > 0.5 [2]

n           =      78
r2          =    0.6535
r02         =    0.4947
rr02        =    0.6535
(r2-r02)/r2 =    0.2430 should be < 0.1 [1]
(r2-rr02)/r2=    0.0000 should be < 0.1 [1]
k           =    0.9838 should be 0.85 <  k < 1.15 [1]
kk          =    0.9596 should be 0.85 < kk < 1.15 [1]
R*m2(test)  =    0.3931 should be > 0.5 [2]

Average Rm2 = 0.5220 should be larger 0.5 [3]
Delta Rm2 = 0.2578 should be lower 0.2 [3]
$$$
        :  n :  R2   :  CCC  :  IIC  :  CII  :  Q2   : CCCP  :  Q2F1 :  Q2F2 :  Q2F3 : <Rm2> :  RMSE  :    MAE :  F     
       A:  79: 0.4514: 0.6220: 0.6227: 0.7348: 0.4244:-0.0408:       :       :       :       :    1.29:    1.15:       63
       P:  77: 0.4673: 0.6287: 0.5749: 0.7648: 0.4404: 0.0821:       :       :       :       :    1.41:    1.23:       66
       C:  78: 0.6535: 0.7916: 0.8029: 0.8493: 0.6326: 0.5929: 0.6019: 0.4924: 0.9067: 0.5220:   0.558:   0.448:      143

Active Training set (A) indicated by    +;
Passive training set (P) indicated by -;
Calibration set (C) indicated by #

B a l a n c e   o f   c o r r e l a t i o n s :
    Active training set - Passive training set - Calibration set

DefectSMILES should be less than value of [ 2 x Average Defect SMILES ] =       4.9956
 AD = Applicability domain

 :SMILES                                                                                                                                                                                                                                                                                                                                                                                                        :   DCW(5,15):        Expr:        Calc:   Expr-Calc:DefectSMILES:     AD      : ID 
+:CN(C)C=O                                                                                                                                                                                                                                                                                                                                                                                                      :     -0.7632:     -1.9900:      0.2446:     -2.2346:      0.0165:     YES     : 68-12-2
+:Clc1cc(Cl)ccc1OCC(=O)OC(C)C                                                                                                                                                                                                                                                                                                                                                                                   :      4.5076:      2.5800:      1.7118:      0.8682:      1.0521:     YES     : 94-11-1
+:O=S(=O)(NC(=O)Nc1nc(OC)cc(OC)n1)c2ncccc2C(F)(F)F                                                                                                                                                                                                                                                                                                                                                              :      3.5528:      0.5500:      1.4460:     -0.8960:      1.1316:     YES     : 104040-78-0
+:O=C(OC)Nc1nc2ccccc2n1                                                                                                                                                                                                                                                                                                                                                                                         :      0.6626:      2.1600:      0.6415:      1.5185:      1.0572:     YES     : 10605-21-7
+:O=C(\C=C(/c1ccc(Cl)cc1)c2ccc(OC)c(OC)c2)N3CCOCC3                                                                                                                                                                                                                                                                                                                                                              :     11.3596:      1.8000:      3.6191:     -1.8191:      3.1496:     YES     : 110488-70-5
+:CC(=O)CCCCCCCCC                                                                                                                                                                                                                                                                                                                                                                                               :      0.5088:      1.7500:      0.5987:      1.1513:      0.0277:     YES     : 112-12-9
+:CCC(CCCC)CN2C(=O)[C@@H]3[C@H]1C[C@H](C=C1)[C@@H]3C2=O                                                                                                                                                                                                                                                                                                                                                         :      6.5220:      3.2100:      2.2725:      0.9375:      8.0901:     NO      : 113-48-4
+:CC(C)(\C=N\OC(=O)NC)SC                                                                                                                                                                                                                                                                                                                                                                                        :      2.8403:      2.5300:      1.2477:      1.2823:      3.0669:     YES     : 116-06-3
+:O=C(OC)CSc3cc(/N=C1/SC(=O)N2CCCCN12)c(F)cc3Cl                                                                                                                                                                                                                                                                                                                                                                 :      7.6172:      3.9700:      2.5774:      1.3926:      6.1508:     NO      : 117337-19-6
+:Clc2c(C(=O)NCc1ccc(cc1)C(C)(C)C)n(C)nc2CC                                                                                                                                                                                                                                                                                                                                                                     :     11.0313:      4.2700:      3.5277:      0.7423:      0.0996:     YES     : 119168-77-3
+:FC(F)(F)S(=O)c1c(N)n(nc1C#N)c2c(Cl)cc(cc2Cl)C(F)(F)F                                                                                                                                                                                                                                                                                                                                                          :     13.6418:      3.2500:      4.2543:     -1.0043:      2.1583:     YES     : 120068-37-3
+:CC(C)(C)c1ccc(cc1)CCOc3ncnc2ccccc23                                                                                                                                                                                                                                                                                                                                                                           :      7.9836:      4.4300:      2.6793:      1.7507:      2.0959:     YES     : 120928-09-8
+:CN1CCCC1                                                                                                                                                                                                                                                                                                                                                                                                      :     -0.0168:     -1.5500:      0.4524:     -2.0024:      0.0229:     YES     : 120-94-5
+:Cc2cc(nc(Nc1ccccc1)n2)C3CC3                                                                                                                                                                                                                                                                                                                                                                                   :     10.8493:      1.9700:      3.4770:     -1.5070:      1.1082:     YES     : 121552-61-2
+:CCOCn1c(c(C#N)c(Br)c1C(F)(F)F)c2ccc(Cl)cc2                                                                                                                                                                                                                                                                                                                                                                    :     10.1368:      4.7400:      3.2787:      1.4613:      3.1244:     YES     : 122453-73-0
+:Brc1c(C#N)c(nc1C(F)(F)F)c2ccc(Cl)cc2                                                                                                                                                                                                                                                                                                                                                                          :     10.7973:      5.4300:      3.4626:      1.9674:      1.1174:     YES     : 122454-29-9
+:O=[N+]([O-])C(CO)(CO)CO                                                                                                                                                                                                                                                                                                                                                                                       :      5.3130:     -0.4400:      1.9360:     -2.3760:      0.0334:     YES     : 126-11-4
+:O=C(OC)\C(=C\OC)c3ccccc3Oc2cc(Oc1ccccc1C#N)ncn2                                                                                                                                                                                                                                                                                                                                                               :     10.5326:      2.9300:      3.3889:     -0.4589:      3.1849:     YES     : 131860-33-8
+:O=C(O)c1ccccc1C(=O)Nc3cccc2ccccc23                                                                                                                                                                                                                                                                                                                                                                            :      6.6146:      0.5800:      2.2983:     -1.7183:      2.0977:     YES     : 132-66-1
+:O=C(OCC=C)C(C)(C)OC(=O)c1cc(ccc1Cl)N2C(=O)C=C(N(C)C2=O)C(F)(F)F                                                                                                                                                                                                                                                                                                                                               :      7.2720:      2.0900:      2.4813:     -0.3913:      1.1430:     YES     : 134605-64-4
+:Cc1cccc(c1)C(=O)N(CC)CC                                                                                                                                                                                                                                                                                                                                                                                       :      1.9330:      0.4300:      0.9951:     -0.5651:      0.0504:     YES     : 134-62-3
+:CN(C)C(=S)SSC(=S)N(C)C                                                                                                                                                                                                                                                                                                                                                                                        :      8.7136:      3.2700:      2.8825:      0.3875:      1.0632:     YES     : 137-26-8
+:[O-][N+](=O)/N=C2\NCCN2Cc1cnc(Cl)cc1                                                                                                                                                                                                                                                                                                                                                                          :      4.4986:      0.0500:      1.7093:     -1.6593:      3.1011:     YES     : 138261-41-3
+:CC1=CCC(CC1)C(C)=C                                                                                                                                                                                                                                                                                                                                                                                            :      3.4863:      0.2300:      1.4275:     -1.1975:      0.0445:     YES     : 138-86-3
+:O=C(c2cnoc2C1CC1)c3ccc(cc3S(C)(=O)=O)C(F)(F)F                                                                                                                                                                                                                                                                                                                                                                 :      9.3291:      0.3500:      3.0539:     -2.7039:      4.1411:     YES     : 141112-29-0
+:O=C(OC)/C(=N\OC)c2ccccc2COc1ccccc1C                                                                                                                                                                                                                                                                                                                                                                           :      8.1675:      3.2200:      2.7305:      0.4895:      2.1016:     YES     : 143390-89-0
+:CNC(=O)Oc1cccc2CC(C)(C)Oc12                                                                                                                                                                                                                                                                                                                                                                                   :      3.3506:      2.7200:      1.3897:      1.3303:      1.0639:     YES     : 1563-66-2
+:O=S3CCON=C3c1cc2ccccc2s1                                                                                                                                                                                                                                                                                                                                                                                      :      9.5554:      3.7600:      3.1169:      0.6431:      5.0804:     NO      : 163269-30-5
+:Brc1cc(cc(Br)c1O)C#N                                                                                                                                                                                                                                                                                                                                                                                          :      8.5676:      2.1200:      2.8419:     -0.7219:      4.0751:     YES     : 1689-84-5
+:O=C(OC)N(OC)c3ccccc3COc1ccn(n1)c2ccc(Cl)cc2                                                                                                                                                                                                                                                                                                                                                                   :     10.9377:      4.8000:      3.5016:      1.2984:      0.1385:     YES     : 175013-18-0
+:Clc1c(C(=O)OC)c(Cl)c(Cl)c(C(=O)OC)c1Cl                                                                                                                                                                                                                                                                                                                                                                        :      7.9987:      1.7000:      2.6836:     -0.9836:      0.0764:     YES     : 1861-32-1
+:O=C(OCC)COc1cc(c(F)cc1Cl)N2N=CC(=C(C)C2=O)C(F)(F)F                                                                                                                                                                                                                                                                                                                                                            :      7.7596:      2.0400:      2.6170:     -0.5770:      1.1227:     YES     : 188489-07-8
+:CC(C)N(C(=O)CCl)c1ccccc1                                                                                                                                                                                                                                                                                                                                                                                      :      3.5485:      3.1000:      1.4448:      1.6552:      0.0503:     YES     : 1918-16-7
+:ClC(Cl)(Cl)c1cccc(Cl)n1                                                                                                                                                                                                                                                                                                                                                                                       :      7.3663:      1.7600:      2.5075:     -0.7475:      0.0520:     YES     : 1929-82-4
+:[O-][N+](=O)C(CC)CN1CCOCC1                                                                                                                                                                                                                                                                                                                                                                                    :      4.8891:      2.4000:      1.8180:      0.5820:      0.0495:     YES     : 2224-44-4
+:O=C2CC(OC(=O)C1C(/C=C(\C)C)C1(C)C)C(C)=C2CC#C                                                                                                                                                                                                                                                                                                                                                                 :      9.7660:      4.4000:      3.1755:      1.2245:      1.1475:     YES     : 23031-36-9
+:Clc1cc(cc(Cl)c1)C(=O)NC(C)(C)C#C                                                                                                                                                                                                                                                                                                                                                                              :      6.8000:      1.3800:      2.3499:     -0.9699:      0.0804:     YES     : 23950-58-5
+:Clc1cc(OCC(=O)OCCCCCC(C)C)c(Cl)cc1Cl                                                                                                                                                                                                                                                                                                                                                                          :      6.7114:      1.3400:      2.3252:     -0.9852:      0.0722:     YES     : 25168-15-4
+:CS(=O)(=O)Oc1cc2c(cc1)OC(OCC)C2(C)C                                                                                                                                                                                                                                                                                                                                                                           :      8.5089:      1.4000:      2.8256:     -1.4256:      0.0872:     YES     : 26225-79-6
+:CC(C)(C)CC(=O)OC2=C(C(=O)OC12CCCC1)c3c(C)cc(C)cc3C                                                                                                                                                                                                                                                                                                                                                            :      9.9849:      4.3400:      3.2364:      1.1036:      2.1371:     YES     : 283594-90-1
+:ClC(Cl)C(Cl)(Cl)SN1C(=O)[C@H]2CC=CC[C@H]2C1=O                                                                                                                                                                                                                                                                                                                                                                 :     11.5219:      2.8400:      3.6643:     -0.8243:      3.0998:     YES     : 2939-80-2
+:O=S(CCSP(=O)(OC)OC)CC                                                                                                                                                                                                                                                                                                                                                                                         :      5.3773:      2.5300:      1.9539:      0.5761:      3.0434:     YES     : 301-12-2
+:CC[C@@H](C)N1C(=O)C(Br)=C(C)NC1=O                                                                                                                                                                                                                                                                                                                                                                             :      4.0002:      0.8600:      1.5705:     -0.7105:      3.0733:     YES     : 314-40-9
+:[O-][N+](=O)c1cc(cc([N+]([O-])=O)c1N(CCCl)CCC)C(F)(F)F                                                                                                                                                                                                                                                                                                                                                        :      9.9823:      4.4700:      3.2357:      1.2343:      0.1030:     YES     : 33245-39-5
+:N#CCCC(Br)(CBr)C#N                                                                                                                                                                                                                                                                                                                                                                                            :     10.8039:      2.1800:      3.4644:     -1.2844:      4.0842:     YES     : 35691-65-7
+:Clc1ccc(cc1)C(OCC#C)C(=O)NCCc2ccc(OCC#C)c(OC)c2                                                                                                                                                                                                                                                                                                                                                               :     11.6175:      1.9700:      3.6909:     -1.7209:      0.1302:     YES     : 374726-62-2
+:ClC(Cl)C(=O)N(CC=C)CC=C                                                                                                                                                                                                                                                                                                                                                                                       :      2.8374:      0.1700:      1.2469:     -1.0769:      0.0483:     YES     : 37764-25-3
+:C/C(C)=C/C3C(C(=O)OC(C#N)c2cccc(Oc1ccccc1)c2)C3(C)C                                                                                                                                                                                                                                                                                                                                                           :     20.9476:      6.0100:      6.2880:     -0.2780:      1.1782:     YES     : 39515-40-7
+:CC(C)n1nc(OP(=S)(OC)OC)nc1Cl                                                                                                                                                                                                                                                                                                                                                                                  :      6.9912:      4.1800:      2.4031:      1.7769:      3.0712:     YES     : 42509-83-1
+:OC3C(C)=CC4C(=O)OC1CC(OC2(C1)CCC(C)C(CC)O2)CC=C(C)CC(C)C=CC=C5COC3C45O                                                                                                                                                                                                                                                                                                                                        :     15.0199:      5.0800:      4.6380:      0.4420:     12.1777:     NO      : 51596-11-3
+:Clc1ccc(cc1)C(C(C)C)C(=O)OC(C#N)c3cccc(Oc2ccccc2)c3                                                                                                                                                                                                                                                                                                                                                           :     14.4382:      6.2100:      4.4760:      1.7340:      0.1550:     YES     : 51630-58-1
+:[O-][N+](=O)C(Br)(CO)CO                                                                                                                                                                                                                                                                                                                                                                                       :      6.2616:      1.0000:      2.2000:     -1.2000:      2.0430:     YES     : 52-51-7
+:CC(=O)OCCCCCC\C=C/CC\C=C\CCCC                                                                                                                                                                                                                                                                                                                                                                                 :      2.4205:      0.4700:      1.1308:     -0.6608:      0.1275:     YES     : 53042-79-8
+:BrCC(=O)OCc1ccccc1                                                                                                                                                                                                                                                                                                                                                                                            :      4.2841:      3.2600:      1.6496:      1.6104:      1.0491:     YES     : 5437-45-6
+:CCOc2nc(nc(NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC)n2)NC                                                                                                                                                                                                                                                                                                                                                              :      5.6363:      3.9500:      2.0260:      1.9240:      1.1369:     YES     : 55283-68-6
+:C\N=C=S                                                                                                                                                                                                                                                                                                                                                                                                       :      1.9720:      3.1500:      1.0060:      2.1440:      1.0297:     YES     : 556-61-6
+:CCOP(=S)(OCC)Oc1ccc2c(c1)OC(=O)C(Cl)=C2C                                                                                                                                                                                                                                                                                                                                                                      :      9.7854:      1.7900:      3.1809:     -1.3909:      3.0932:     YES     : 56-72-4
+:C[C@@H](N(C(=O)COC)c1c(C)cccc1C)C(=O)OC                                                                                                                                                                                                                                                                                                                                                                       :      4.4016:      0.3300:      1.6823:     -1.3523:      1.0673:     YES     : 57837-19-1
+:O=C1NC(C)=C(Cl)C(=O)N1C(C)(C)C                                                                                                                                                                                                                                                                                                                                                                                :      3.6663:      0.6700:      1.4776:     -0.8076:      0.0651:     YES     : 5902-51-2
+:O[C@@](c1ccccc1Cl)(c2cncnc2)c3ccc(Cl)cc3                                                                                                                                                                                                                                                                                                                                                                      :      8.4954:      2.0300:      2.8218:     -0.7918:      1.1161:     YES     : 60168-88-9
+:CSSC                                                                                                                                                                                                                                                                                                                                                                                                          :      2.5313:      1.9900:      1.1617:      0.8283:      1.0137:     YES     : 624-92-0
+:Clc2cccc(F)c2CN(CC)c1c(cc(cc1[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O                                                                                                                                                                                                                                                                                                                                               :     11.1225:      4.2400:      3.5531:      0.6869:      0.1314:     YES     : 62924-70-3
+:ClC=1SN(CCCCCCCC)C(=O)C=1Cl                                                                                                                                                                                                                                                                                                                                                                                   :      7.5724:      5.0200:      2.5649:      2.4551:      2.0645:     YES     : 64359-81-5
+:O=Cc1ccccc1C=O                                                                                                                                                                                                                                                                                                                                                                                                :      2.0771:      3.2700:      1.0353:      2.2347:      0.0378:     YES     : 643-79-8
+:Cl\C(=C/C3C(C(=O)OC(C#N)c2cccc(Oc1ccccc1)c2)C3(C)C)C(F)(F)F                                                                                                                                                                                                                                                                                                                                                   :     18.9806:      5.9200:      5.7404:      0.1796:      2.2002:     YES     : 68085-85-8
+:Br/C(=C/c1ccccc1)[N+]([O-])=O                                                                                                                                                                                                                                                                                                                                                                                 :     10.2491:      3.9300:      3.3100:      0.6200:      2.0772:     YES     : 7166-19-0
+:C[C@H]4C=CC=C6CO[C@@H]7[C@H](O)C(C)=C[C@@H](C(=O)O[C@@H]5C[C@]1(C=C[C@H](C)[C@H](O1)C(C)C)O[C@H](CC=C(C)[C@H]4O[C@@H]3O[C@@H](C)[C@H](O[C@H]2C[C@H](OC)[C@@H](O)[C@H](C)O2)[C@@H](OC)C3)C5)[C@]67OCO[C@H]1C[C@@H](O[C@@H](C)[C@@H]1O)O[C@@H]2[C@@H](OC)C[C@@H](O[C@H]2C)O[C@@H]3C(C)=CC[C@@H]6C[C@H](OC(=O)[C@@H]4C=C(C)[C@@H](O)[C@H]5OCC(=CC=C[C@@H]3C)[C@@]45O)C[C@@]7(O6)C=C[C@H](C)[C@H](O7)[C@@H](C)CC~:     16.1708:      5.3800:      4.9583:      0.4217:     99.3418:     NO      : 71751-41-2
+:O=C(OCC)NCCOc1ccc(cc1)Oc2ccccc2                                                                                                                                                                                                                                                                                                                                                                               :      4.7561:      2.6600:      1.7809:      0.8791:      0.0748:     YES     : 72490-01-8
+:O=S(=O)(NCCSP(=S)(OC(C)C)OC(C)C)c1ccccc1                                                                                                                                                                                                                                                                                                                                                                      :     10.8469:      2.5600:      3.4764:     -0.9164:      3.0897:     YES     : 741-58-2
+:OC(Cn1cncn1)(c2ccccc2F)c3ccc(F)cc3                                                                                                                                                                                                                                                                                                                                                                            :      4.1082:      0.6900:      1.6006:     -0.9106:      2.1128:     YES     : 76674-21-0
+:OC(C(Cc1ccc(Cl)cc1)n2cncn2)C(C)(C)C                                                                                                                                                                                                                                                                                                                                                                           :      6.3015:      1.0200:      2.2111:     -1.1911:      0.0899:     YES     : 76738-62-0
+:CC(O)(C=C)CC\C=C(\C)C                                                                                                                                                                                                                                                                                                                                                                                         :      1.2162:      0.7300:      0.7956:     -0.0656:      1.0695:     YES     : 78-70-6
+:CN2SC=1CCCC=1C2=O                                                                                                                                                                                                                                                                                                                                                                                             :      5.2513:      2.2400:      1.9188:      0.3212:      2.0590:     YES     : 82633-79-2
+:Clc3ccc(/N=C(/SCc1ccc(Cl)cc1)Cn2cncn2)c(Cl)c3                                                                                                                                                                                                                                                                                                                                                                 :      6.0023:      1.3800:      2.1279:     -0.7479:      3.1654:     YES     : 87392-12-9
+:ClN1C(=O)N(Cl)C(=O)N(Cl)C1=O                                                                                                                                                                                                                                                                                                                                                                                  :      2.5028:      2.8000:      1.1537:      1.6463:      1.0670:     YES     : 87-90-1
+:O=C(Nc1nc(cc(Cl)n1)OC)NS(=O)(=O)c2ccccc2C(=O)OCC                                                                                                                                                                                                                                                                                                                                                              :      7.1599:      1.6900:      2.4501:     -0.7601:      2.1195:     YES     : 90982-32-4
+:OC(Cn1cncn1)(C(C)C2CC2)c3ccc(Cl)cc3                                                                                                                                                                                                                                                                                                                                                                           :      5.9628:      1.1900:      2.1168:     -0.9268:      1.1208:     YES     : 94361-06-5
+:Clc1cc(C)c(OCC(=O)O)cc1                                                                                                                                                                                                                                                                                                                                                                                       :      2.5893:      0.3500:      1.1778:     -0.8278:      0.0460:     YES     : 94-74-6
+:O=C1SC(=NN1CSP(=S)(OC)OC)OC                                                                                                                                                                                                                                                                                                                                                                                   :      7.6697:      4.4800:      2.5920:      1.8880:      5.0683:     NO      : 950-37-8
-:ClC(Cl)(Cl)[N+]([O-])=O                                                                                                                                                                                                                                                                                                                                                                                       :      7.8596:      4.5000:      2.6448:      1.8552:      0.0371:     YES     : 76-06-2
-:Cc1ccc2nc3SC(=O)Sc3nc2c1                                                                                                                                                                                                                                                                                                                                                                                      :      7.9957:      3.2600:      2.6827:      0.5773:      3.0908:     YES     : 2439-01-2
-:O=C1c2ccccc2SN1CCCC                                                                                                                                                                                                                                                                                                                                                                                           :      5.0196:      3.0900:      1.8543:      1.2357:      2.0485:     YES     : 4299-07-4
-:Clc3cc(ccc3NC(C(=O)OC(C#N)c2cccc(Oc1ccccc1)c2)C(C)C)C(F)(F)F                                                                                                                                                                                                                                                                                                                                                  :     13.1274:      5.7400:      4.1111:      1.6289:      1.1793:     YES     : 102851-06-9
-:O=C(OCc2cc(Cc1ccccc1)oc2)C3C(/C=C(\C)C)C3(C)C                                                                                                                                                                                                                                                                                                                                                                 :     13.6835:      5.6200:      4.2660:      1.3540:      5.1517:     NO      : 10453-86-8
-:Brc1ccc(cc1)c2ccc(cc2)C4Cc3ccccc3C(C4)C=5C(=O)c6ccccc6SC=5O                                                                                                                                                                                                                                                                                                                                                   :     15.0670:      4.0200:      4.6510:     -0.6310:     19.1612:     NO      : 104653-34-1
-:CC1OC(C)OC(C)OC(C)O1                                                                                                                                                                                                                                                                                                                                                                                          :      2.0298:      0.4100:      1.0221:     -0.6121:      2.0314:     YES     : 108-62-3
-:Clc2ncc(CN1CCS\C1=N\C#N)cc2                                                                                                                                                                                                                                                                                                                                                                                   :      6.5341:      0.9200:      2.2759:     -1.3559:      2.1213:     YES     : 111988-49-9
-:O=C1SSC(Cl)=C1Cl                                                                                                                                                                                                                                                                                                                                                                                              :      6.3125:      4.1300:      2.2142:      1.9158:      2.0444:     YES     : 1192-52-5
-:N#Cc2nc(Cl)c(c1ccc(C)cc1)n2S(=O)(=O)N(C)C                                                                                                                                                                                                                                                                                                                                                                     :      9.4928:      4.9900:      3.0994:      1.8906:      1.1222:     YES     : 120116-88-3
-:Clc1cc(Cl)ccc1OC(C)C(=O)O                                                                                                                                                                                                                                                                                                                                                                                     :      3.8557:      2.6700:      1.5303:      1.1397:      1.0483:     YES     : 120-36-5
-:CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC                                                                                                                                                                                                                                                                                                                                                                              :      8.3882:      3.2900:      2.7920:      0.4980:      3.0647:     YES     : 121-75-5
-:CC2(OC(=O)N(Nc1ccccc1)C2=O)c4ccc(Oc3ccccc3)cc4                                                                                                                                                                                                                                                                                                                                                                :      5.5328:      4.4900:      1.9971:      2.4929:      8.1328:     NO      : 131807-57-3
-:O=C(SC)c1cccc2nnsc12                                                                                                                                                                                                                                                                                                                                                                                          :      4.0509:      2.3800:      1.5847:      0.7953:      5.0511:     NO      : 135158-54-2
-:O=C(OCCC)c1cnc(cc1)C(=O)OCCC                                                                                                                                                                                                                                                                                                                                                                                  :      1.7241:      2.4000:      0.9370:      1.4630:      0.0599:     YES     : 136-45-8
-:O=C(Oc1cccc(c1)NC(=O)OC)Nc2cc(C)ccc2                                                                                                                                                                                                                                                                                                                                                                          :      4.1950:      2.3300:      1.6248:      0.7052:      1.0812:     YES     : 13684-63-4
-:n1c3ccccc3nc1c2cscn2                                                                                                                                                                                                                                                                                                                                                                                          :      3.1188:      2.5600:      1.3252:      1.2348:      4.0798:     YES     : 148-79-8
-:COc1ccc(cc1NNC(=O)OC(C)C)c2ccccc2                                                                                                                                                                                                                                                                                                                                                                             :      6.5083:      2.6000:      2.2687:      0.3313:      1.0724:     YES     : 149877-41-8
-:Clc1cc(cc(Cl)c1C)C(=O)NC(C)(CC)C(=O)CCl                                                                                                                                                                                                                                                                                                                                                                       :      7.3457:      3.3300:      2.5018:      0.8282:      0.0815:     YES     : 156052-68-5
-:ClCCP(=O)(O)O                                                                                                                                                                                                                                                                                                                                                                                                 :      0.7359:      0.0800:      0.6619:     -0.5819:      3.0203:     YES     : 16672-87-0
-:S=C3N=CNN3CC(O)(Cc1ccccc1Cl)C2(Cl)CC2                                                                                                                                                                                                                                                                                                                                                                         :     11.9698:      2.2700:      3.7889:     -1.5189:      3.1184:     YES     : 178928-70-6
-:Cl\C(Cl)=C\COc2cc(Cl)c(OCCCOc1ccc(cn1)C(F)(F)F)c(Cl)c2                                                                                                                                                                                                                                                                                                                                                        :      9.0661:      2.9900:      2.9807:      0.0093:      1.1580:     YES     : 179101-81-6
-:O=C(Nc2ccccc2c1ccc(Cl)cc1)c3cccnc3Cl                                                                                                                                                                                                                                                                                                                                                                          :      8.2272:      2.1000:      2.7471:     -0.6471:      2.1083:     YES     : 188425-85-6
-:O=S(N)(=O)c1cc(c(c(c1)[N+]([O-])=O)N(CCC)CCC)[N+]([O-])=O                                                                                                                                                                                                                                                                                                                                                     :     11.1796:      2.0300:      3.5690:     -1.5390:      0.1099:     YES     : 19044-88-3
-:Clc1cc(Cl)ccc1OCC(=O)OCC(CC)CCCC                                                                                                                                                                                                                                                                                                                                                                              :      4.5910:      0.5400:      1.7350:     -1.1950:      1.0619:     YES     : 1928-43-4
-:Cc1ccc(cc1)S(=O)(=O)C(I)I                                                                                                                                                                                                                                                                                                                                                                                     :      5.7705:      3.5100:      2.0633:      1.4467:      5.0576:     NO      : 20018-09-1
-:O=C1C(=NN=C(SC)N1N)C(C)(C)C                                                                                                                                                                                                                                                                                                                                                                                   :      4.1916:      0.4500:      1.6238:     -1.1738:      1.0698:     YES     : 21087-64-9
-:ClC1(C(Cl)=C(Cl)C(Cl)=C1Cl)C2(Cl)C(Cl)=C(Cl)C(Cl)=C2Cl                                                                                                                                                                                                                                                                                                                                                        :     16.5935:      3.9800:      5.0760:     -1.0960:      1.1246:     YES     : 2227-17-0
-:CNC(=O)Oc1cccc2OC(C)(C)Oc12                                                                                                                                                                                                                                                                                                                                                                                   :      3.1736:      2.1600:      1.3405:      0.8195:      2.0589:     YES     : 22781-23-3
-:Cc1nc(nc(OC(=O)N(C)C)c1C)N(C)C                                                                                                                                                                                                                                                                                                                                                                                :      1.2964:      0.4800:      0.8179:     -0.3379:      0.0753:     YES     : 23103-98-2
-:C\C=C\C2C(C(=O)OCc1c(F)c(F)c(COC)c(F)c1F)C2(C)C                                                                                                                                                                                                                                                                                                                                                               :      5.7779:      5.4800:      2.0654:      3.4146:      1.1559:     YES     : 240494-70-6
-:Clc1cc(Cl)ccc1OCC(=O)OCCCCCC(C)C                                                                                                                                                                                                                                                                                                                                                                              :      4.5910:      1.1800:      1.7350:     -0.5550:      1.0619:     YES     : 25168-26-7
-:O=C(OC)C3(O)c1ccccc1c2ccc(Cl)cc23                                                                                                                                                                                                                                                                                                                                                                             :      9.0088:      1.9900:      2.9647:     -0.9747:      2.0849:     YES     : 2536-31-4
-:O=C1C=CSN1CCCCCCCC                                                                                                                                                                                                                                                                                                                                                                                            :      2.2831:      3.5100:      1.0926:      2.4174:      1.0510:     YES     : 26530-20-1
-:CSc2nc(NC1CC1)nc(NC(C)(C)C)n2                                                                                                                                                                                                                                                                                                                                                                                 :      3.5137:      2.4800:      1.4351:      1.0449:      1.0888:     YES     : 28159-98-0
-:O=C(OCc2cc(Cc1ccccc1)oc2)[C@@H]3[C@@H](/C=C(\C)C)C3(C)C                                                                                                                                                                                                                                                                                                                                                       :     11.1125:      5.7400:      3.5503:      2.1897:      9.1329:     NO      : 28434-01-7
-:Clc1cc(Cl)c(Cl)nc1OP(=S)(OCC)OCC                                                                                                                                                                                                                                                                                                                                                                              :      7.9310:      4.1100:      2.6647:      1.4453:      4.0696:     YES     : 2921-88-2
-:O=C(C)NP(=O)(OC)SC                                                                                                                                                                                                                                                                                                                                                                                            :      2.5949:     -0.6000:      1.1794:     -1.7794:      3.0387:     YES     : 30560-19-1
-:CCCOP(=S)(OP(=S)(OCCC)OCCC)OCCC                                                                                                                                                                                                                                                                                                                                                                               :      7.0672:      3.5700:      2.4243:      1.1457:      6.0606:     NO      : 3244-90-4
-:COP(=S)(OC)Oc1ccc(cc1)Sc2ccc(cc2)OP(=S)(OC)OC                                                                                                                                                                                                                                                                                                                                                                 :     14.9049:      1.6900:      4.6059:     -2.9159:      7.1069:     NO      : 3383-96-8
-:Clc2ccc(NC(=O)NC(=O)c1c(F)cccc1F)cc2                                                                                                                                                                                                                                                                                                                                                                          :      2.6661:      0.3500:      1.1992:     -0.8492:      1.0862:     YES     : 35367-38-5
-:Brc1cc(cc(Br)c1OC(=O)CCC)C#N                                                                                                                                                                                                                                                                                                                                                                                  :     10.1690:      4.0800:      3.2877:      0.7923:      4.0903:     YES     : 3861-41-4
-:[O-][N+](=O)c1c(C)c(C)cc([N+]([O-])=O)c1NC(CC)CC                                                                                                                                                                                                                                                                                                                                                              :     10.1400:      3.3100:      3.2796:      0.0304:      0.0821:     YES     : 40487-42-1
-:Brc1cc(Cl)c(OP(=O)(OCC)SCCC)cc1                                                                                                                                                                                                                                                                                                                                                                               :      7.5026:      4.1700:      2.5455:      1.6245:      4.0752:     YES     : 41198-08-7
-:O=C1OCC(CC)O1                                                                                                                                                                                                                                                                                                                                                                                                 :      0.3534:     -0.6000:      0.5554:     -1.1554:      2.0235:     YES     : 4437-85-8
-:Cl\C(Cl)=C/C3C(C(=O)OC(C#N)c2cccc(Oc1ccccc1)c2)C3(C)C                                                                                                                                                                                                                                                                                                                                                         :     19.9631:      5.6700:      6.0139:     -0.3439:      2.1831:     YES     : 52315-07-8
-:O=C(NCCCC)OCC#CI                                                                                                                                                                                                                                                                                                                                                                                              :      1.6406:      3.5900:      0.9137:      2.6763:      2.0455:     YES     : 55406-53-6
-:Clc1cc(Cl)c(Cl)nc1OP(=S)(OC)OC                                                                                                                                                                                                                                                                                                                                                                                :      7.8977:      4.4100:      2.6554:      1.7546:      4.0656:     YES     : 5598-13-0
-:O=[N+]([O-])\C=C1\NCCCS1                                                                                                                                                                                                                                                                                                                                                                                      :      4.6094:      0.1400:      1.7401:     -1.6001:      4.0646:     YES     : 58842-20-9
-:Clc1nc(NCC)nc(NC(C)(C)C)n1                                                                                                                                                                                                                                                                                                                                                                                    :      1.6485:      1.8300:      0.9159:      0.9141:      0.0694:     YES     : 5915-41-3
-:CN(SN(C)C(=O)O\N=C(\C)SC)C(=O)O\N=C(\C)SC                                                                                                                                                                                                                                                                                                                                                                     :      6.2848:      2.0100:      2.2065:     -0.1965:      7.1322:     NO      : 59669-26-0
-:CN1C=C(C(=O)C(=C1)c2cc(ccc2)C(F)(F)F)c3ccccc3                                                                                                                                                                                                                                                                                                                                                                 :      8.0856:      1.8100:      2.7077:     -0.8977:      0.1397:     YES     : 59756-60-4
-:COP(=O)(OC)O\C=C(\Cl)Cl                                                                                                                                                                                                                                                                                                                                                                                       :      2.6096:      3.3400:      1.1835:      2.1565:      6.0537:     NO      : 62-73-7
-:BrC(Br)(Br)[C@@H](Br)[C@H]3[C@@H](C(=O)O[C@H](C#N)c2cccc(Oc1ccccc1)c2)C3(C)C                                                                                                                                                                                                                                                                                                                                  :     20.3675:      5.6200:      6.1265:     -0.5065:     14.1815:     NO      : 66841-25-6
-:CC3(C)CN/C(=N\N=C(/C=C/c1ccc(cc1)C(F)(F)F)\C=C\c2ccc(cc2)C(F)(F)F)NC3                                                                                                                                                                                                                                                                                                                                         :     11.1223:      3.4900:      3.5530:     -0.0630:      7.2438:     NO      : 67485-29-4
-:Cl\C(Cl)=C/C3C(C(=O)OC(C#N)c2ccc(F)c(Oc1ccccc1)c2)C3(C)C                                                                                                                                                                                                                                                                                                                                                      :     19.7017:      6.1600:      5.9412:      0.2188:      2.1913:     YES     : 68359-37-5
-:Clc3cc(ccc3NC(C(=O)OC(C#N)c2cccc(Oc1ccccc1)c2)C(C)C)C(F)(F)F                                                                                                                                                                                                                                                                                                                                                  :     13.1274:      5.2400:      4.1111:      1.1289:      1.1793:     YES     : 69409-94-5
-:O=C2CN(CC#C)C(=O)N2COC(=O)C1C(/C=C(\C)C)C1(C)C                                                                                                                                                                                                                                                                                                                                                                :      8.5983:      3.9000:      2.8504:      1.0496:      1.1519:     YES     : 72963-72-5
-:CCC\C(NOCC)=C1/C(=O)CC(CC(C)SCC)CC1=O                                                                                                                                                                                                                                                                                                                                                                         :      7.1549:      0.2800:      2.4487:     -2.1687:      2.1115:     YES     : 74051-80-2
-:C\C(C)=C/C3C(C(=O)OCN2C(=O)C=1CCCCC=1C2=O)C3(C)C                                                                                                                                                                                                                                                                                                                                                              :     14.6119:      4.9500:      4.5244:      0.4256:      2.1761:     YES     : 7696-12-0
-:CCC12COCN2COC1                                                                                                                                                                                                                                                                                                                                                                                                :      3.6904:     -0.1900:      1.4843:     -1.6743:      1.0414:     YES     : 7747-35-5
-:CCOc1ccc(cc1)C(C)(C)COCc3cc(Oc2ccccc2)ccc3                                                                                                                                                                                                                                                                                                                                                                    :     12.7017:      5.0600:      3.9927:      1.0673:      0.1250:     YES     : 80844-07-1
-:C[C@@]1(N=C(NC1=O)c2ncc(CC)cc2C(=O)O)C(C)C                                                                                                                                                                                                                                                                                                                                                                    :      2.4797:     -0.0800:      1.1473:     -1.2273:      1.0951:     YES     : 81335-77-5
-:C=C(C)[C@@H]2Oc3ccc1C(=O)[C@H]4c5cc(OC)c(OC)cc5OC[C@H]4Oc1c3C2                                                                                                                                                                                                                                                                                                                                                :      9.3882:      5.1500:      3.0703:      2.0797:     16.1301:     NO      : 83-79-4
-:Cc1cc(C)nn1CO                                                                                                                                                                                                                                                                                                                                                                                                 :      3.1271:      0.0100:      1.3275:     -1.3175:      1.0367:     YES     : 85264-33-1
-:O=C(Nc1nc(cc(OC(F)F)n1)OC(F)F)NS(=O)(=O)c2ccccc2C(=O)OC                                                                                                                                                                                                                                                                                                                                                       :      4.6126:      0.3500:      1.7410:     -1.3910:      2.1416:     YES     : 86209-51-0
-:O=C(O)Cc2cccc1ccccc12                                                                                                                                                                                                                                                                                                                                                                                         :      3.5417:      0.8200:      1.4429:     -0.6229:      1.0466:     YES     : 86-87-3
-:Clc1c(O)c(Cl)c(Cl)c(Cl)c1Cl                                                                                                                                                                                                                                                                                                                                                                                   :      6.4352:      3.5500:      2.2484:      1.3016:      0.0568:     YES     : 87-86-5
-:Cl\C(=C/[C@@H]3[C@H](C(=O)O[C@@H](C#N)c2cccc(Oc1ccccc1)c2)C3(C)C)C(F)(F)F                                                                                                                                                                                                                                                                                                                                     :     14.3837:      6.2700:      4.4609:      1.8091:      7.1756:     NO      : 91465-08-6
-:CCOc1ccc2NC(C)(C)C=C(C)c2c1                                                                                                                                                                                                                                                                                                                                                                                   :      7.6834:      1.0800:      2.5958:     -1.5158:      0.0604:     YES     : 91-53-2
-:S=P(Sc1ccccc1)(CC)OCC                                                                                                                                                                                                                                                                                                                                                                                         :      6.7598:      3.6900:      2.3387:      1.3513:      4.0454:     YES     : 944-22-9
-:Clc1cc(Cl)ccc1OCC(=O)O                                                                                                                                                                                                                                                                                                                                                                                        :      2.9156:     -0.2100:      1.2686:     -1.4786:      1.0445:     YES     : 94-75-7
-:Clc1cc(Cl)ccc1OCC(=O)OCCCC                                                                                                                                                                                                                                                                                                                                                                                    :      3.6008:      2.8400:      1.4594:      1.3806:      1.0522:     YES     : 94-80-4
-:O=C(OCC)C1CC(=O)/C(C(=O)C1)=C(/O)C2CC2                                                                                                                                                                                                                                                                                                                                                                        :      3.7664:      0.5800:      1.5055:     -0.9255:      1.1140:     YES     : 95266-40-3
-:CC[C@H](C)SP(=O)(S[C@@H](C)CC)OCC                                                                                                                                                                                                                                                                                                                                                                             :      7.1289:      3.3100:      2.4414:      0.8686:      5.0487:     NO      : 95465-99-9
-:CC(C)(C)N2N=CC(SCc1ccc(cc1)C(C)(C)C)=C(Cl)C2=O                                                                                                                                                                                                                                                                                                                                                                :     12.1206:      5.2000:      3.8309:      1.3691:      1.1068:     YES     : 96489-71-3
-:CC(CC)SP(=O)(OCC)N1CCSC1=O                                                                                                                                                                                                                                                                                                                                                                                    :      5.7785:      0.4100:      2.0656:     -1.6556:      3.0688:     YES     : 98886-44-3
#:CCCc1cc2OCOc2cc1COCCOCCOCCCC                                                                                                                                                                                                                                                                                                                                                                                  :      8.0103:      1.7400:      2.6868:     -0.9468:      1.0649:     YES     : 51-03-6
#:Clc1cc(NC(=O)OC(C)C)ccc1                                                                                                                                                                                                                                                                                                                                                                                      :      2.5015:      1.5700:      1.1534:      0.4166:      0.0500:     YES     : 101-21-3
#:O=C4C=1CCCCC=1C(=O)N4c2cc3c(cc2F)OCC(=O)N3CC#C                                                                                                                                                                                                                                                                                                                                                                :     10.1446:      2.1900:      3.2809:     -1.0909:      8.1503:     NO      : 103361-09-7
#:O=C\C=C\c1ccccc1                                                                                                                                                                                                                                                                                                                                                                                              :      1.4452:      1.9000:      0.8593:      1.0407:      1.0680:     YES     : 104-55-2
#:O=C(OCC#C)[C@@H](C)Oc1ccc(cc1)Oc2ncc(Cl)cc2F                                                                                                                                                                                                                                                                                                                                                                  :      7.4246:      2.9500:      2.5238:      0.4262:      2.1054:     YES     : 105512-06-9
#:CC(C)(C)c1nc(SCC(=O)OCC)n(n1)C(=O)N(C)C                                                                                                                                                                                                                                                                                                                                                                       :      7.4819:      2.7700:      2.5397:      0.2303:      0.0977:     YES     : 112143-82-5
#:CC(C)Oc1ccccc1OC(=O)NC                                                                                                                                                                                                                                                                                                                                                                                        :      1.4065:      1.7500:      0.8486:      0.9014:      1.0475:     YES     : 114-26-1
#:Clc3ccc(CCC(Cn1cncn1)(C#N)c2ccccc2)cc3                                                                                                                                                                                                                                                                                                                                                                        :      8.5718:      2.3500:      2.8431:     -0.4931:      1.1405:     YES     : 114369-43-6
#:OC(c1ccc(Cl)cc1)(c2ccc(Cl)cc2)C(Cl)(Cl)Cl                                                                                                                                                                                                                                                                                                                                                                     :     12.2013:      3.4800:      3.8534:     -0.3734:      0.0871:     YES     : 115-32-2
#:CC(C)Cc1c(c(nc(C(F)F)c1C(=O)OC)C(F)(F)F)C2=NCCS2                                                                                                                                                                                                                                                                                                                                                              :      5.6252:      2.0700:      2.0229:      0.0471:      2.1214:     YES     : 117718-60-2
#:Clc1ccc(cc1)Oc2ccc(c(Cl)c2)[C@@]4(Cn3ncnc3)OC[C@@H](C)O4                                                                                                                                                                                                                                                                                                                                                      :      7.7090:      2.5800:      2.6029:     -0.0229:     11.1142:     NO      : 119446-68-3
#:Oc2ccc(Cl)cc2Cc1ccccc1                                                                                                                                                                                                                                                                                                                                                                                        :      6.3610:      2.4800:      2.2277:      0.2523:      0.0576:     YES     : 120-32-1
#:c1ccccc1Nc2ccccc2                                                                                                                                                                                                                                                                                                                                                                                             :      4.4618:      1.8900:      1.6990:      0.1910:      1.0400:     YES     : 122-39-4
#:Fc1ccc(cc1)Oc2ccnc3cc(Cl)cc(Cl)c23                                                                                                                                                                                                                                                                                                                                                                            :      8.0450:      3.0600:      2.6964:      0.3636:      2.1016:     YES     : 124495-18-7
#:Clc1ccc(cc1)CC3CCC(C(C)C)C3(O)Cn2cncn2                                                                                                                                                                                                                                                                                                                                                                        :      6.5012:      2.3400:      2.2667:      0.0733:      2.1177:     YES     : 125225-28-7
#:O=C(Nc1ccc(O)c(Cl)c1Cl)C2(C)CCCCC2                                                                                                                                                                                                                                                                                                                                                                            :      5.9031:      2.3500:      2.1002:      0.2498:      1.0816:     YES     : 126833-17-8
#:O=C(OCC)C(Cl)Cc1cc(c(F)cc1Cl)N2N=C(C)N(C2=O)C(F)F                                                                                                                                                                                                                                                                                                                                                             :      6.7309:      2.4100:      2.3307:      0.0793:      1.1179:     YES     : 128639-02-1
#:ClC(Cl)(Cl)SN2C(=O)c1ccccc1C2=O                                                                                                                                                                                                                                                                                                                                                                               :     10.5858:      4.3000:      3.4037:      0.8963:      2.0796:     YES     : 133-07-3
#:O=C(OCC)C2(C)CC(=NN2c1ccc(Cl)cc1Cl)C(=O)OCC                                                                                                                                                                                                                                                                                                                                                                   :      9.8419:      1.9500:      3.1966:     -1.2466:      1.0977:     YES     : 135590-91-9
#:O=C(Oc1cccc(c1)NC(=O)OCC)Nc2ccccc2                                                                                                                                                                                                                                                                                                                                                                            :      3.4937:      2.2500:      1.4296:      0.8204:      1.0784:     YES     : 13684-56-5
#:O=C(COc1nnc(s1)C(F)(F)F)N(c2ccc(F)cc2)C(C)C                                                                                                                                                                                                                                                                                                                                                                   :      3.1384:      2.0200:      1.3306:      0.6894:      4.1056:     YES     : 142459-58-3
#:O=C(NN(C)C)CCC(=O)O                                                                                                                                                                                                                                                                                                                                                                                           :     -0.4676:      0.0300:      0.3269:     -0.2969:      1.0357:     YES     : 1596-84-5
#:ClCC(=O)N(COC)c1c(cccc1CC)CC                                                                                                                                                                                                                                                                                                                                                                                  :      4.9349:      2.1800:      1.8307:      0.3493:      0.0611:     YES     : 15972-60-8
#:O=C1N(Cl)C(=O)N(Br)C1(C)C                                                                                                                                                                                                                                                                                                                                                                                     :      2.5567:      2.5100:      1.1687:      1.3413:      2.0656:     YES     : 16079-88-2
#:COc1nc(NC(C)C)nc(NC(C)C)n1                                                                                                                                                                                                                                                                                                                                                                                    :      2.0946:      1.0500:      1.0401:      0.0099:      0.0704:     YES     : 1610-18-0
#:Cc1csc(C)c1N(C(C)COC)C(=O)CCl                                                                                                                                                                                                                                                                                                                                                                                 :      6.3918:      1.6400:      2.2363:     -0.5963:      3.0558:     YES     : 163515-14-8
#:CCOC(=O)C=1CC(ON=1)(c2ccccc2)c3ccccc3                                                                                                                                                                                                                                                                                                                                                                         :     10.7526:      2.9400:      3.4501:     -0.5101:      1.1192:     YES     : 163520-33-0
#:FC(F)(F)Oc1ccc(cc1)N(C(=O)OC)C(=O)N2N=C3c4ccc(Cl)cc4CC3(OC2)C(=O)OC                                                                                                                                                                                                                                                                                                                                           :     10.5285:      2.9100:      3.3877:     -0.4777:      8.1805:     NO      : 173584-44-6
#:O=C(Nc1ccsc1C(C)CC(C)C)c2cn(C)nc2C(F)(F)F                                                                                                                                                                                                                                                                                                                                                                     :      7.6012:      2.9700:      2.5729:      0.3971:      4.0999:     YES     : 183675-82-3
#:O=C(SCCC)N(CCC)CCC                                                                                                                                                                                                                                                                                                                                                                                            :      1.8240:      1.7600:      0.9648:      0.7952:      0.0426:     YES     : 1929-77-7
#:O=C(Nc1cc(ccc1)C(F)(F)F)N(C)C                                                                                                                                                                                                                                                                                                                                                                                 :     -0.0872:      0.9500:      0.4328:      0.5172:      1.0673:     YES     : 2164-17-2
#:Cl/C(Cl)=C(/Cl)CSC(=O)N(C(C)C)C(C)C                                                                                                                                                                                                                                                                                                                                                                           :      6.6866:      2.4000:      2.3183:      0.0817:      2.0833:     YES     : 2303-17-5
#:CCOP(=S)(OCC)SCN1c2ccc(Cl)cc2OC1=O                                                                                                                                                                                                                                                                                                                                                                            :     11.0717:      2.7700:      3.5389:     -0.7689:      4.0865:     YES     : 2310-17-0
#:S=C(Nc1ccccc1NC(=S)NC(=O)OC)NC(=O)OC                                                                                                                                                                                                                                                                                                                                                                          :      4.2347:      1.4900:      1.6358:     -0.1458:      1.0876:     YES     : 23564-05-8
#:O=C1c2ccccc2SN1C                                                                                                                                                                                                                                                                                                                                                                                              :      4.9695:      2.8400:      1.8404:      0.9996:      2.0426:     YES     : 2527-66-4
#:S=P(Oc1ccccc1C(=O)OC(C)C)(NC(C)C)OCC                                                                                                                                                                                                                                                                                                                                                                          :      6.0353:      2.2800:      2.1370:      0.1430:      3.0735:     YES     : 25311-71-1
#:C/C(C)=C/C3C(C(=O)OCc2cccc(Oc1ccccc1)c2)C3(C)C                                                                                                                                                                                                                                                                                                                                                                :     18.3232:      4.3200:      5.5574:     -1.2374:      1.1536:     YES     : 26002-80-2
#:O=C2NSc1ccccc12                                                                                                                                                                                                                                                                                                                                                                                               :      4.4012:      1.9800:      1.6822:      0.2978:      3.0385:     YES     : 2634-33-5
#:CC2CCOB(OC(C)CCOB1OCCC(C)O1)O2                                                                                                                                                                                                                                                                                                                                                                                :      1.5761:      0.6100:      0.8958:     -0.2858:      9.0490:     NO      : 2665-13-6
#:COc1cc(Cl)c(cc1Cl)OC                                                                                                                                                                                                                                                                                                                                                                                          :      5.3320:      1.7500:      1.9413:     -0.1913:      0.0458:     YES     : 2675-77-6
#:FC(F)(F)c1cc(ccc1)N2N=CC(NC)=C(Cl)C2=O                                                                                                                                                                                                                                                                                                                                                                        :      4.3513:      1.5700:      1.6683:     -0.0983:      2.0951:     YES     : 27314-13-2
#:Clc1ccc(CSC(=O)N(CC)CC)cc1                                                                                                                                                                                                                                                                                                                                                                                    :      3.6301:      2.3500:      1.4675:      0.8825:      0.0609:     YES     : 28249-77-6
#:O=C(Oc1cc(C)c(c(C)c1)N(C)C)NC                                                                                                                                                                                                                                                                                                                                                                                 :      1.6567:      1.2000:      0.9182:      0.2818:      0.0635:     YES     : 315-18-4
#:Clc1ccc(NC(=O)N(C)C)cc1Cl                                                                                                                                                                                                                                                                                                                                                                                     :      2.4596:      2.0800:      1.1417:      0.9383:      0.0574:     YES     : 330-54-1
#:Cc1cc(OP(=S)(OCC)OCC)nc(n1)C(C)C                                                                                                                                                                                                                                                                                                                                                                              :      7.8214:      2.8800:      2.6342:      0.2458:      3.0745:     YES     : 333-41-5
#:[O-][N+](=O)c1cc(cc([N+]([O-])=O)c1NC(C)CC)C(C)(C)C                                                                                                                                                                                                                                                                                                                                                           :     11.2611:      2.9000:      3.5917:     -0.6917:      0.0856:     YES     : 33629-47-9
#:[O-][N+](=O)c1cc(cc([N+]([O-])=O)c1N(CCC)CCC)C(C)C                                                                                                                                                                                                                                                                                                                                                            :     10.0764:      2.5900:      3.2619:     -0.6719:      0.0853:     YES     : 33820-53-0
#:OCCSCCCCCCCC                                                                                                                                                                                                                                                                                                                                                                                                  :      1.5311:      1.8200:      0.8833:      0.9367:      0.0285:     YES     : 3547-33-9
#:Clc2ccc(C(OCC=C)Cn1ccnc1)c(Cl)c2                                                                                                                                                                                                                                                                                                                                                                              :      4.8013:      2.1700:      1.7935:      0.3765:      1.0746:     YES     : 35554-44-0
#:CCOP(=S)(OCC)OP(=S)(OCC)OCC                                                                                                                                                                                                                                                                                                                                                                                   :      7.0005:      2.5100:      2.4057:      0.1043:      6.0527:     NO      : 3689-24-5
#:ClCC(=O)N(CC(=O)OCC)c1c(cccc1CC)CC                                                                                                                                                                                                                                                                                                                                                                            :      4.4443:      2.0400:      1.6942:      0.3458:      0.0727:     YES     : 38727-55-8
#:O=C(Oc1c(cc(cc1[N+]([O-])=O)[N+]([O-])=O)C(C)CCCCCC)\C=C\C                                                                                                                                                                                                                                                                                                                                                    :     10.3753:      4.2000:      3.3451:      0.8549:      1.1365:     YES     : 39300-45-3
#:CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n2cncn2                                                                                                                                                                                                                                                                                                                                                                          :      4.5528:      1.8600:      1.7244:      0.1356:      0.0897:     YES     : 43121-43-3
#:C/C(C)=C\CCC(\C)=C\CCC(\C)=C\CO                                                                                                                                                                                                                                                                                                                                                                               :      4.7624:      2.0900:      1.7827:      0.3073:      2.1523:     YES     : 4602-84-0
#:Clc2cc(Cl)ccc2Oc1ccc(OC(C)C(=O)OC)cc1                                                                                                                                                                                                                                                                                                                                                                         :      7.9301:      2.2800:      2.6645:     -0.3845:      1.0773:     YES     : 51338-27-3
#:OC(C(Cl)(Cl)Cl)P(=O)(OC)OC                                                                                                                                                                                                                                                                                                                                                                                    :      4.5857:      2.1600:      1.7335:      0.4265:      3.0420:     YES     : 52-68-6
#:S=C1SCN(C)CN1C                                                                                                                                                                                                                                                                                                                                                                                                :      2.7400:      1.0000:      1.2198:     -0.2198:      1.0417:     YES     : 533-74-4
#:Cl\C=C/CCl                                                                                                                                                                                                                                                                                                                                                                                                    :      5.2277:      1.4500:      1.9122:     -0.4622:      1.0420:     YES     : 542-75-6
#:CC(C)(C)[C@@H](O)[C@H](Oc1ccc(Cl)cc1)n2cncn2                                                                                                                                                                                                                                                                                                                                                                  :      3.6855:      1.3200:      1.4830:     -0.1630:      2.0834:     YES     : 55219-65-3
#:S=P(SCSP(=S)(OCC)OCC)(OCC)OCC                                                                                                                                                                                                                                                                                                                                                                                 :     10.3681:      2.8900:      3.3431:     -0.4531:      6.0646:     NO      : 563-12-2
#:N#C\C(=N\OC)C(=O)NC(=O)NCC                                                                                                                                                                                                                                                                                                                                                                                    :      2.2233:      0.5100:      1.0759:     -0.5659:      2.0962:     YES     : 57966-95-7
#:N#CSCSC#N                                                                                                                                                                                                                                                                                                                                                                                                     :      8.4534:      2.7300:      2.8101:     -0.0801:      0.0647:     YES     : 6317-18-6
#:Clc1cc(Cl)c(Cl)nc1OCC(=O)OCCOCCCC                                                                                                                                                                                                                                                                                                                                                                             :      6.1725:      2.7400:      2.1752:      0.5648:      1.0699:     YES     : 64700-56-7
#:CC(C)Oc1cccc(c1)NC(=O)c2ccccc2C(F)(F)F                                                                                                                                                                                                                                                                                                                                                                        :      4.2394:      1.7800:      1.6371:      0.1429:      0.0939:     YES     : 66332-96-5
#:CC2CN(CC(C)Cc1ccc(cc1)C(C)(C)C)CC(C)O2                                                                                                                                                                                                                                                                                                                                                                        :      5.5556:      1.9400:      2.0035:     -0.0635:      1.0790:     YES     : 67564-91-4
#:FC(F)(F)c2cc(Cl)ccc2\N=C(/COCCC)n1ccnc1                                                                                                                                                                                                                                                                                                                                                                       :      6.2551:      2.7800:      2.1982:      0.5818:      3.1137:     YES     : 68694-11-1
#:C/C(C)=C\CCC(\C)=C\CCC(C)(O)C=C                                                                                                                                                                                                                                                                                                                                                                               :      4.6043:      2.0900:      1.7387:      0.3513:      1.1195:     YES     : 7212-44-4
#:CCCN(CCC)C(=O)SCC                                                                                                                                                                                                                                                                                                                                                                                             :      1.7687:      0.9800:      0.9494:      0.0306:      0.0407:     YES     : 759-94-4
#:CCCCSP(=O)(SCCCC)SCCCC                                                                                                                                                                                                                                                                                                                                                                                        :      6.1711:      2.2700:      2.1748:      0.0952:      3.0579:     YES     : 78-48-8
#:[O-][N+](=O)c2cc(c(Cl)c(c2Nc1ncc(cc1Cl)C(F)(F)F)[N+]([O-])=O)C(F)(F)F                                                                                                                                                                                                                                                                                                                                         :     12.9755:      3.6300:      4.0689:     -0.4389:      1.1479:     YES     : 79622-59-6
#:Clc1c(c(Cl)c(Cl)c(Cl)c1Cl)[N+]([O-])=O                                                                                                                                                                                                                                                                                                                                                                        :     10.8491:      2.9700:      3.4770:     -0.5070:      0.0735:     YES     : 82-68-8
#:Clc1cc(Cl)ccc1O[C@H](C)C(=O)OCC(CC)CCCC                                                                                                                                                                                                                                                                                                                                                                       :      4.4851:      1.6400:      1.7055:     -0.0655:      2.0640:     YES     : 865363-39-9
#:Cc1csc(C)c1N(C(=O)CCl)[C@@H](C)COC                                                                                                                                                                                                                                                                                                                                                                            :      5.9881:      2.0300:      2.1239:     -0.0939:      4.0553:     YES     : 87674-68-8
#:Oc1cc(C)c(Cl)c(C)c1                                                                                                                                                                                                                                                                                                                                                                                           :      4.2513:      2.3100:      1.6405:      0.6695:      0.0403:     YES     : 88-04-0
#:Oc2ccccc2c1ccccc1                                                                                                                                                                                                                                                                                                                                                                                             :      5.2607:      1.6300:      1.9214:     -0.2914:      0.0425:     YES     : 90-43-7
#:c1cccc2ccccc12                                                                                                                                                                                                                                                                                                                                                                                                :      3.6031:      1.8100:      1.4600:      0.3500:      1.0315:     YES     : 91-20-3
#:CC(C)(C)c1ncc(OP(=S)(OCC)OC(C)C)cn1                                                                                                                                                                                                                                                                                                                                                                           :      4.9445:      2.1600:      1.8334:      0.3266:      3.0745:     YES     : 96182-53-5
#:FC(F)(F)c1nc(c(c(CC(C)C)c1C(=O)SC)C(=O)SC)C(F)F                                                                                                                                                                                                                                                                                                                                                               :      7.3933:      2.9400:      2.5150:      0.4250:      1.1211:     YES     : 97886-45-8
