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) =63

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 = 109.21

Intercept (c0) and slope (c1) calculated for each set individually:
Training set   : c0=   0.17355 c1=   0.21613
InvTraining set: c0=   0.64704 c1=   0.20586
Calibration set: c0=   0.64727 c1=   0.15747

Slope and intesept calculated with training set give the model:

Endpoint =   0.1735548 ( 0.0388194) +    0.2161323 ( 0.0032532) * 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
                                 :  0.4300:  0.4297:  0.7059
                                1:  0.0027:  0.0003:  0.0429
                                2:  0.0025:  0.0401:  0.0176
                                3:  0.0053:  0.0050:  0.0002
                                4:  0.0159:  0.0267:  0.0328
                                5:  0.0127:  0.0043:  0.0096
                                6:  0.0002:  0.0055:  0.0034
                                7:  0.0521:  0.0057:  0.0388
                                8:  0.0002:  0.0079:  0.0253
                                9:  0.0001:  0.0177:  0.0165
                               10:  0.0138:  0.0028:  0.0237
Rr2, i.e. average randomized R   :  0.0106:  0.0116:  0.0211
   CRp2=R*sqrt(R2-Rr2) [1]       :  0.4247:  0.4238:  0.6953:

 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          =    0.7059
r02         =    0.7016
rr02        =    0.6516
(r2-r02)/r2 =    0.0062 should be < 0.1 [1]
(r2-rr02)/r2=    0.0770 should be < 0.1 [1]
k           =    1.0393 should be 0.85 <  k < 1.15 [1]
kk          =    0.9124 should be 0.85 < kk < 1.15 [1]
Rm2(test)   =    0.6592 should be > 0.5 [2]

n           =      78
r2          =    0.7059
r02         =    0.6516
rr02        =    0.7016
(r2-r02)/r2 =    0.0770 should be < 0.1 [1]
(r2-rr02)/r2=    0.0062 should be < 0.1 [1]
k           =    0.9124 should be 0.85 <  k < 1.15 [1]
kk          =    1.0393 should be 0.85 < kk < 1.15 [1]
R*m2(test)  =    0.5414 should be > 0.5 [2]

Average Rm2 = 0.6003 should be larger 0.5 [3]
Delta Rm2 = 0.1179 should be lower 0.2 [3]
$$$
        :  n :  R2   :  CCC  :  IIC  :  CII  :  Q2   : CCCP  :  Q2F1 :  Q2F2 :  Q2F3 : <Rm2> :  RMSE  :    MAE :  F     
       A:  79: 0.4300: 0.6014: 0.6078: 0.7174: 0.4002:-0.2027:       :       :       :       :    1.33:    1.16:       58
       P:  77: 0.4297: 0.5946: 0.5622: 0.7568: 0.3923: 0.0189:       :       :       :       :    1.40:    1.26:       57
       C:  78: 0.7059: 0.8263: 0.7011: 0.8779: 0.6776: 0.7107: 0.6342: 0.5927: 0.8877: 0.6003:   0.598:   0.477:      182

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 ] =       4.8346
 AD = Applicability domain

 :SMILES                                                                                                                                                                                                                                                                                                                                                                                                        :   DCW(5,15):        Expr:        Calc:   Expr-Calc:DefectSMILES:     AD      : ID 
+:CN(C)C=O                                                                                                                                                                                                                                                                                                                                                                                                      :     -0.2263:     -1.9900:      0.1246:     -2.1146:      0.0176:     YES     : 68-12-2
+:CCC(=O)O                                                                                                                                                                                                                                                                                                                                                                                                      :      0.2507:      0.0400:      0.2277:     -0.1877:      0.0127:     YES     : 79-09-4
+:Clc1cc(Cl)ccc1OCC(=O)OC(C)C                                                                                                                                                                                                                                                                                                                                                                                   :      7.5833:      2.5800:      1.8126:      0.7674:      1.0465:     YES     : 94-11-1
+:O=S(=O)(NC(=O)Nc1nc(OC)cc(OC)n1)c2ncccc2C(F)(F)F                                                                                                                                                                                                                                                                                                                                                              :      5.2160:      0.5500:      1.3009:     -0.7509:      0.1486:     YES     : 104040-78-0
+:O=C(OC)Nc1nc2ccccc2n1                                                                                                                                                                                                                                                                                                                                                                                         :      0.1669:      2.1600:      0.2096:      1.9504:      0.0817:     YES     : 10605-21-7
+:O=C(\C=C(/c1ccc(Cl)cc1)c2ccc(OC)c(OC)c2)N3CCOCC3                                                                                                                                                                                                                                                                                                                                                              :     15.0609:      1.8000:      3.4287:     -1.6287:      3.1521:     YES     : 110488-70-5
+:CCC(CCCC)CN2C(=O)[C@@H]3[C@H]1C[C@H](C=C1)[C@@H]3C2=O                                                                                                                                                                                                                                                                                                                                                         :      9.6032:      3.2100:      2.2491:      0.9609:      7.0988:     NO      : 113-48-4
+:CC(C)(\C=N\OC(=O)NC)SC                                                                                                                                                                                                                                                                                                                                                                                        :      4.6635:      2.5300:      1.1815:      1.3485:      3.0646:     YES     : 116-06-3
+:O=C(OC)CSc3cc(/N=C1/SC(=O)N2CCCCN12)c(F)cc3Cl                                                                                                                                                                                                                                                                                                                                                                 :     10.5300:      3.9700:      2.4494:      1.5206:      6.1605:     NO      : 117337-19-6
+:Clc2c(C(=O)NCc1ccc(cc1)C(C)(C)C)n(C)nc2CC                                                                                                                                                                                                                                                                                                                                                                     :     13.2026:      4.2700:      3.0271:      1.2429:      0.1022:     YES     : 119168-77-3
+:FC(F)(F)S(=O)c1c(N)n(nc1C#N)c2c(Cl)cc(cc2Cl)C(F)(F)F                                                                                                                                                                                                                                                                                                                                                          :     21.7839:      3.2500:      4.8818:     -1.6318:      2.1425:     YES     : 120068-37-3
+:CC(C)(C)c1ccc(cc1)CCOc3ncnc2ccccc23                                                                                                                                                                                                                                                                                                                                                                           :     12.7926:      4.4300:      2.9385:      1.4915:      2.1122:     YES     : 120928-09-8
+:CN1CCCC1                                                                                                                                                                                                                                                                                                                                                                                                      :      1.7966:     -1.5500:      0.5619:     -2.1119:      0.0320:     YES     : 120-94-5
+:Cc2cc(nc(Nc1ccccc1)n2)C3CC3                                                                                                                                                                                                                                                                                                                                                                                   :     12.4064:      1.9700:      2.8550:     -0.8850:      0.1173:     YES     : 121552-61-2
+:CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC                                                                                                                                                                                                                                                                                                                                                                              :      8.5345:      3.2900:      2.0181:      1.2719:      1.0632:     YES     : 121-75-5
+:CCOCn1c(c(C#N)c(Br)c1C(F)(F)F)c2ccc(Cl)cc2                                                                                                                                                                                                                                                                                                                                                                    :     13.7242:      4.7400:      3.1398:      1.6002:      4.1058:     YES     : 122453-73-0
+:Brc1c(C#N)c(nc1C(F)(F)F)c2ccc(Cl)cc2                                                                                                                                                                                                                                                                                                                                                                          :     14.8444:      5.4300:      3.3819:      2.0481:      2.0982:     YES     : 122454-29-9
+:O=[N+]([O-])C(CO)(CO)CO                                                                                                                                                                                                                                                                                                                                                                                       :      3.6782:     -0.4400:      0.9685:     -1.4085:      0.0278:     YES     : 126-11-4
+:O=C(OC)\C(=C\OC)c3ccccc3Oc2cc(Oc1ccccc1C#N)ncn2                                                                                                                                                                                                                                                                                                                                                               :     19.9800:      2.9300:      4.4919:     -1.5619:      3.2105:     YES     : 131860-33-8
+:O=C(O)c1ccccc1C(=O)Nc3cccc2ccccc23                                                                                                                                                                                                                                                                                                                                                                            :      9.6001:      0.5800:      2.2484:     -1.6684:      1.1178:     YES     : 132-66-1
+:ClC(Cl)(Cl)SN2C(=O)c1ccccc1C2=O                                                                                                                                                                                                                                                                                                                                                                               :     17.6530:      4.3000:      3.9889:      0.3111:      1.0758:     YES     : 133-07-3
+:Cc1cccc(c1)C(=O)N(CC)CC                                                                                                                                                                                                                                                                                                                                                                                       :      6.7702:      0.4300:      1.6368:     -1.2068:      0.0497:     YES     : 134-62-3
+:O=C(Oc1cccc(c1)NC(=O)OCC)Nc2ccccc2                                                                                                                                                                                                                                                                                                                                                                            :      6.4745:      2.2500:      1.5729:      0.6771:      0.0928:     YES     : 13684-56-5
+:O=C(Oc1cccc(c1)NC(=O)OC)Nc2cc(C)ccc2                                                                                                                                                                                                                                                                                                                                                                          :      7.1818:      2.3300:      1.7258:      0.6042:      0.0938:     YES     : 13684-63-4
+:CN(C)C(=S)SSC(=S)N(C)C                                                                                                                                                                                                                                                                                                                                                                                        :     13.4062:      3.2700:      3.0711:      0.1989:      1.0541:     YES     : 137-26-8
+:[O-][N+](=O)/N=C2\NCCN2Cc1cnc(Cl)cc1                                                                                                                                                                                                                                                                                                                                                                          :      6.9597:      0.0500:      1.6778:     -1.6278:      3.1059:     YES     : 138261-41-3
+:CC1=CCC(CC1)C(C)=C                                                                                                                                                                                                                                                                                                                                                                                            :      5.1464:      0.2300:      1.2859:     -1.0559:      1.0454:     YES     : 138-86-3
+:O=C(c2cnoc2C1CC1)c3ccc(cc3S(C)(=O)=O)C(F)(F)F                                                                                                                                                                                                                                                                                                                                                                 :     11.8443:      0.3500:      2.7335:     -2.3835:      4.1490:     YES     : 141112-29-0
+:O=C(OC)/C(=N\OC)c2ccccc2COc1ccccc1C                                                                                                                                                                                                                                                                                                                                                                           :     10.7230:      3.2200:      2.4911:      0.7289:      3.1125:     YES     : 143390-89-0
+:O=C(NN(C)C)CCC(=O)O                                                                                                                                                                                                                                                                                                                                                                                           :      0.4486:      0.0300:      0.2705:     -0.2405:      1.0351:     YES     : 1596-84-5
+:O=S3CCON=C3c1cc2ccccc2s1                                                                                                                                                                                                                                                                                                                                                                                      :      9.8000:      3.7600:      2.2916:      1.4684:      5.0900:     NO      : 163269-30-5
+:CC(C)(/C=N/OC(=O)NC)S(C)(=O)=O                                                                                                                                                                                                                                                                                                                                                                                :      2.6783:      0.7200:      0.7524:     -0.0324:      3.0737:     YES     : 1646-88-4
+:ClCCP(=O)(O)O                                                                                                                                                                                                                                                                                                                                                                                                 :      1.3640:      0.0800:      0.4684:     -0.3884:      1.0234:     YES     : 16672-87-0
+:O=C(OC)N(OC)c3ccccc3COc1ccn(n1)c2ccc(Cl)cc2                                                                                                                                                                                                                                                                                                                                                                   :     17.1097:      4.8000:      3.8715:      0.9285:      0.1604:     YES     : 175013-18-0
+:O=C(OCC)COc1cc(c(F)cc1Cl)N2N=CC(=C(C)C2=O)C(F)(F)F                                                                                                                                                                                                                                                                                                                                                            :     12.8160:      2.0400:      2.9435:     -0.9035:      0.1257:     YES     : 188489-07-8
+:CC(C)N(C(=O)CCl)c1ccccc1                                                                                                                                                                                                                                                                                                                                                                                      :      8.1862:      3.1000:      1.9428:      1.1572:      0.0467:     YES     : 1918-16-7
+:ClC(Cl)(Cl)c1cccc(Cl)n1                                                                                                                                                                                                                                                                                                                                                                                       :     14.8477:      1.7600:      3.3826:     -1.6226:      0.0456:     YES     : 1929-82-4
+:O=C2CC(OC(=O)C1C(/C=C(\C)C)C1(C)C)C(C)=C2CC#C                                                                                                                                                                                                                                                                                                                                                                 :     12.5920:      4.4000:      2.8951:      1.5049:      2.1422:     YES     : 23031-36-9
+:Clc1cc(cc(Cl)c1)C(=O)NC(C)(C)C#C                                                                                                                                                                                                                                                                                                                                                                              :     10.3196:      1.3800:      2.4040:     -1.0240:      0.0684:     YES     : 23950-58-5
+:Clc1cc(OCC(=O)OCCCCCC(C)C)c(Cl)cc1Cl                                                                                                                                                                                                                                                                                                                                                                          :      9.1940:      1.3400:      2.1607:     -0.8207:      0.0623:     YES     : 25168-15-4
+:CS(=O)(=O)Oc1cc2c(cc1)OC(OCC)C2(C)C                                                                                                                                                                                                                                                                                                                                                                           :     11.5011:      1.4000:      2.6593:     -1.2593:      0.0798:     YES     : 26225-79-6
+:CC(C)(C)CC(=O)OC2=C(C(=O)OC12CCCC1)c3c(C)cc(C)cc3C                                                                                                                                                                                                                                                                                                                                                            :     16.9219:      4.3400:      3.8309:      0.5091:      1.1448:     YES     : 283594-90-1
+:[O-][N+](=O)c1cc(cc([N+]([O-])=O)c1N(CCCl)CCC)C(F)(F)F                                                                                                                                                                                                                                                                                                                                                        :     15.9430:      4.4700:      3.6194:      0.8506:      0.0892:     YES     : 33245-39-5
+:Clc2cc(Cl)ccc2Oc1ccc(Cl)cc1O                                                                                                                                                                                                                                                                                                                                                                                  :     13.9016:      3.0000:      3.1781:     -0.1781:      2.0606:     YES     : 3380-34-5
+:N#CCCC(Br)(CBr)C#N                                                                                                                                                                                                                                                                                                                                                                                            :      6.5855:      2.1800:      1.5969:      0.5831:      6.0446:     NO      : 35691-65-7
+:Clc1ccc(cc1)C(OCC#C)C(=O)NCCc2ccc(OCC#C)c(OC)c2                                                                                                                                                                                                                                                                                                                                                               :     15.4421:      1.9700:      3.5111:     -1.5411:      0.1229:     YES     : 374726-62-2
+:ClC(Cl)C(=O)N(CC=C)CC=C                                                                                                                                                                                                                                                                                                                                                                                       :      6.6566:      0.1700:      1.6123:     -1.4423:      0.0479:     YES     : 37764-25-3
+:O=C(Oc1c(cc(cc1[N+]([O-])=O)[N+]([O-])=O)C(C)CCCCCC)\C=C\C                                                                                                                                                                                                                                                                                                                                                    :     17.6948:      4.2000:      3.9980:      0.2020:      1.1351:     YES     : 39300-45-3
+:[O-][N+](=O)c1c(C)c(C)cc([N+]([O-])=O)c1NC(CC)CC                                                                                                                                                                                                                                                                                                                                                              :     13.2193:      3.3100:      3.0307:      0.2793:      0.0745:     YES     : 40487-42-1
+:CC(C)n1nc(OP(=S)(OC)OC)nc1Cl                                                                                                                                                                                                                                                                                                                                                                                  :      8.6901:      4.1800:      2.0518:      2.1282:      1.0914:     YES     : 42509-83-1
+:Clc1ccc(cc1)C(C(C)C)C(=O)OC(C#N)c3cccc(Oc2ccccc2)c3                                                                                                                                                                                                                                                                                                                                                           :     19.0471:      6.2100:      4.2902:      1.9198:      0.1546:     YES     : 51630-58-1
+:CC(C)CCCCCCCCCCCCCCCOCCOCCO                                                                                                                                                                                                                                                                                                                                                                                   :      5.4422:      0.5600:      1.3498:     -0.7898:      0.0486:     YES     : 52292-17-8
+:CC(=O)OCCCCCC\C=C/CC\C=C\CCCC                                                                                                                                                                                                                                                                                                                                                                                 :      6.9629:      0.4700:      1.6785:     -1.2085:      2.1222:     YES     : 53042-79-8
+:BrCC(=O)OCc1ccccc1                                                                                                                                                                                                                                                                                                                                                                                            :      6.0259:      3.2600:      1.4759:      1.7841:      2.0371:     YES     : 5437-45-6
+:CC(C)(C)[C@H](O)[C@H](Oc1ccc(cc1)c2ccccc2)n3cncn3                                                                                                                                                                                                                                                                                                                                                             :     12.9338:      2.1900:      2.9690:     -0.7790:      4.1260:     YES     : 55179-31-2
+:CC(C)(C)[C@@H](O)[C@H](Oc1ccc(Cl)cc1)n2cncn2                                                                                                                                                                                                                                                                                                                                                                  :      8.2821:      1.3200:      1.9636:     -0.6436:      2.0922:     YES     : 55219-65-3
+:CCOc2nc(nc(NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC)n2)NC                                                                                                                                                                                                                                                                                                                                                              :      7.8021:      3.9500:      1.8598:      2.0902:      1.1494:     YES     : 55283-68-6
+:C\N=C=S                                                                                                                                                                                                                                                                                                                                                                                                       :      3.6801:      3.1500:      0.9690:      2.1810:      1.0384:     YES     : 556-61-6
+:CCOP(=S)(OCC)Oc1ccc2c(c1)OC(=O)C(Cl)=C2C                                                                                                                                                                                                                                                                                                                                                                      :     14.4580:      1.7900:      3.2984:     -1.5084:      1.0950:     YES     : 56-72-4
+:C[C@@H](N(C(=O)COC)c1c(C)cccc1C)C(=O)OC                                                                                                                                                                                                                                                                                                                                                                       :      6.7348:      0.3300:      1.6292:     -1.2992:      1.0676:     YES     : 57837-19-1
+:O=C1NC(C)=C(Cl)C(=O)N1C(C)(C)C                                                                                                                                                                                                                                                                                                                                                                                :      6.7559:      0.6700:      1.6337:     -0.9637:      0.0711:     YES     : 5902-51-2
+:O[C@@](c1ccccc1Cl)(c2cncnc2)c3ccc(Cl)cc3                                                                                                                                                                                                                                                                                                                                                                      :     12.9767:      2.0300:      2.9782:     -0.9482:      1.1286:     YES     : 60168-88-9
+:Clc2cccc(F)c2CN(CC)c1c(cc(cc1[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O                                                                                                                                                                                                                                                                                                                                               :     13.7008:      4.2400:      3.1347:      1.1053:      0.1145:     YES     : 62924-70-3
+:ClC=1SN(CCCCCCCC)C(=O)C=1Cl                                                                                                                                                                                                                                                                                                                                                                                   :      6.5524:      5.0200:      1.5897:      3.4303:      4.0502:     YES     : 64359-81-5
+:O=Cc1ccccc1C=O                                                                                                                                                                                                                                                                                                                                                                                                :      6.8784:      3.2700:      1.6602:      1.6098:      0.0485:     YES     : 643-79-8
+:Cl\C(Cl)=C/C3C(C(=O)OC(C#N)c2ccc(F)c(Oc1ccccc1)c2)C3(C)C                                                                                                                                                                                                                                                                                                                                                      :     23.7095:      6.1600:      5.2979:      0.8621:      4.1631:     YES     : 68359-37-5
+: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~:     22.4015:      5.3800:      5.0152:      0.3648:     99.3251:     NO      : 71751-41-2
+:O=C(OCC)NCCOc1ccc(cc1)Oc2ccccc2                                                                                                                                                                                                                                                                                                                                                                               :     10.7893:      2.6600:      2.5055:      0.1545:      0.0870:     YES     : 72490-01-8
+:COP(=S)(OC)SCN2C(=O)c1ccccc1C2=O                                                                                                                                                                                                                                                                                                                                                                              :     15.1161:      3.1400:      3.4406:     -0.3006:      1.0992:     YES     : 732-11-6
+:O=S(=O)(NCCSP(=S)(OC(C)C)OC(C)C)c1ccccc1                                                                                                                                                                                                                                                                                                                                                                      :     15.9590:      2.5600:      3.6228:     -1.0628:      1.0913:     YES     : 741-58-2
+:OC(Cn1cncn1)(c2ccccc2F)c3ccc(F)cc3                                                                                                                                                                                                                                                                                                                                                                            :      7.7867:      0.6900:      1.8565:     -1.1665:      2.1381:     YES     : 76674-21-0
+:OC(C(Cc1ccc(Cl)cc1)n2cncn2)C(C)(C)C                                                                                                                                                                                                                                                                                                                                                                           :     10.7099:      1.0200:      2.4883:     -1.4683:      0.0923:     YES     : 76738-62-0
+:CN2SC=1CCCC=1C2=O                                                                                                                                                                                                                                                                                                                                                                                             :      8.1620:      2.2400:      1.9376:      0.3024:      3.0654:     YES     : 82633-79-2
+:O=C(OC)c1nc(nc(N)c1Cl)C2CC2                                                                                                                                                                                                                                                                                                                                                                                   :      5.6918:      1.2100:      1.4037:     -0.1937:      0.0848:     YES     : 858954-83-3
+:Clc3ccc(/N=C(/SCc1ccc(Cl)cc1)Cn2cncn2)c(Cl)c3                                                                                                                                                                                                                                                                                                                                                                 :     13.9771:      1.3800:      3.1945:     -1.8145:      3.1813:     YES     : 87392-12-9
+:ClN1C(=O)N(Cl)C(=O)N(Cl)C1=O                                                                                                                                                                                                                                                                                                                                                                                  :      4.7944:      2.8000:      1.2098:      1.5902:      2.0617:     YES     : 87-90-1
+:OC(Cn1cncn1)(C(C)C2CC2)c3ccc(Cl)cc3                                                                                                                                                                                                                                                                                                                                                                           :      9.9997:      1.1900:      2.3348:     -1.1448:      1.1323:     YES     : 94361-06-5
+:Clc1cc(C)c(OCC(=O)O)cc1                                                                                                                                                                                                                                                                                                                                                                                       :      4.2063:      0.3500:      1.0827:     -0.7327:      0.0442:     YES     : 94-74-6
+:O=C1SC(=NN1CSP(=S)(OC)OC)OC                                                                                                                                                                                                                                                                                                                                                                                   :     10.7998:      4.4800:      2.5077:      1.9723:      3.0835:     YES     : 950-37-8
-:ClC(Cl)(Cl)[N+]([O-])=O                                                                                                                                                                                                                                                                                                                                                                                       :      9.9648:      4.5000:      2.3273:      2.1727:      0.0230:     YES     : 76-06-2
-:O=C1c2ccccc2SN1CCCC                                                                                                                                                                                                                                                                                                                                                                                           :      7.4043:      3.0900:      1.7739:      1.3161:      2.0636:     YES     : 4299-07-4
-:ClNc1nc(NCl)nc(NCl)n1                                                                                                                                                                                                                                                                                                                                                                                         :      3.8764:      2.0600:      1.0114:      1.0486:      3.0754:     YES     : 7673-09-8
-:Clc3cc(ccc3NC(C(=O)OC(C#N)c2cccc(Oc1ccccc1)c2)C(C)C)C(F)(F)F                                                                                                                                                                                                                                                                                                                                                  :     18.8891:      5.7400:      4.2561:      1.4839:      1.1719:     YES     : 102851-06-9
-:O=C4C=1CCCCC=1C(=O)N4c2cc3c(cc2F)OCC(=O)N3CC#C                                                                                                                                                                                                                                                                                                                                                                :     11.0891:      2.1900:      2.5703:     -0.3803:     10.1515:     NO      : 103361-09-7
-:O=C(OCc2cc(Cc1ccccc1)oc2)C3C(/C=C(\C)C)C3(C)C                                                                                                                                                                                                                                                                                                                                                                 :     17.6932:      5.6200:      3.9976:      1.6224:      6.1460:     NO      : 10453-86-8
-:CC(C)CCC(C)(CC)C(=O)NC                                                                                                                                                                                                                                                                                                                                                                                        :      2.8423:      0.4100:      0.7879:     -0.3779:      0.0324:     YES     : 105726-67-8
-:Clc2ncc(CN1CCS\C1=N\C#N)cc2                                                                                                                                                                                                                                                                                                                                                                                   :      7.5177:      0.9200:      1.7984:     -0.8784:      3.1256:     YES     : 111988-49-9
-:O=C(O)CCCCCCCC                                                                                                                                                                                                                                                                                                                                                                                                :      2.1530:      0.2400:      0.6389:     -0.3989:      0.0264:     YES     : 112-05-0
-:ClC2=C(Cl)C3(Cl)C1COS(=O)OCC1C2(Cl)C3(Cl)Cl                                                                                                                                                                                                                                                                                                                                                                   :     28.7507:      5.6900:      6.3875:     -0.6975:      3.1175:     YES     : 115-29-7
-:O=C1N(Cl)C(=O)N(Cl)C1(C)C                                                                                                                                                                                                                                                                                                                                                                                     :      6.5923:      2.3400:      1.5984:      0.7416:      0.0586:     YES     : 118-52-5
-:O=C1SSC(Cl)=C1Cl                                                                                                                                                                                                                                                                                                                                                                                              :      9.5021:      4.1300:      2.2273:      1.9027:      2.0451:     YES     : 1192-52-5
-:N#Cc2nc(Cl)c(c1ccc(C)cc1)n2S(=O)(=O)N(C)C                                                                                                                                                                                                                                                                                                                                                                     :     14.0169:      4.9900:      3.2031:      1.7869:      1.1142:     YES     : 120116-88-3
-:Clc1cc(Cl)ccc1OC(C)C(=O)O                                                                                                                                                                                                                                                                                                                                                                                     :      7.0478:      2.6700:      1.6968:      0.9732:      1.0425:     YES     : 120-36-5
-:CC2(OC(=O)N(Nc1ccccc1)C2=O)c4ccc(Oc3ccccc3)cc4                                                                                                                                                                                                                                                                                                                                                                :     15.9937:      4.4900:      3.6303:      0.8597:      6.1536:     NO      : 131807-57-3
-:O=C(OCC=C)C(C)(C)OC(=O)c1cc(ccc1Cl)N2C(=O)C=C(N(C)C2=O)C(F)(F)F                                                                                                                                                                                                                                                                                                                                               :     13.0335:      2.0900:      2.9905:     -0.9005:      0.1421:     YES     : 134605-64-4
-:O=C(SC)c1cccc2nnsc12                                                                                                                                                                                                                                                                                                                                                                                          :      6.3477:      2.3800:      1.5455:      0.8345:      5.0535:     NO      : 135158-54-2
-:O=C(OCCC)c1cnc(cc1)C(=O)OCCC                                                                                                                                                                                                                                                                                                                                                                                  :      4.5326:      2.4000:      1.1532:      1.2468:      0.0672:     YES     : 136-45-8
-:n1c3ccccc3nc1c2cscn2                                                                                                                                                                                                                                                                                                                                                                                          :      4.1271:      2.5600:      1.0655:      1.4945:      4.1015:     YES     : 148-79-8
-:Clc1cc(cc(Cl)c1C)C(=O)NC(C)(CC)C(=O)CCl                                                                                                                                                                                                                                                                                                                                                                       :     10.7622:      3.3300:      2.4996:      0.8304:      0.0724:     YES     : 156052-68-5
-:O=C1N(Cl)C(=O)N(Br)C1(C)C                                                                                                                                                                                                                                                                                                                                                                                     :      3.6803:      2.5100:      0.9690:      1.5410:      3.0573:     YES     : 16079-88-2
-:Cc1csc(C)c1N(C(C)COC)C(=O)CCl                                                                                                                                                                                                                                                                                                                                                                                 :      9.6813:      1.6400:      2.2660:     -0.6260:      3.0521:     YES     : 163515-14-8
-:CCOC(=O)C=1CC(ON=1)(c2ccccc2)c3ccccc3                                                                                                                                                                                                                                                                                                                                                                         :      8.6073:      2.9400:      2.0339:      0.9061:      3.1218:     YES     : 163520-33-0
-:C\C(=N\OC(=O)NC)SC                                                                                                                                                                                                                                                                                                                                                                                            :      3.6544:      1.6800:      0.9634:      0.7166:      2.0640:     YES     : 16752-77-5
-:S=C3N=CNN3CC(O)(Cc1ccccc1Cl)C2(Cl)CC2                                                                                                                                                                                                                                                                                                                                                                         :     16.4128:      2.2700:      3.7209:     -1.4509:      3.1086:     YES     : 178928-70-6
-:Clc1c(C(=O)OC)c(Cl)c(Cl)c(C(=O)OC)c1Cl                                                                                                                                                                                                                                                                                                                                                                        :     10.6044:      1.7000:      2.4655:     -0.7655:      0.0608:     YES     : 1861-32-1
-:Clc1cc(Cl)ccc1OCC(=O)OCC(CC)CCCC                                                                                                                                                                                                                                                                                                                                                                              :      8.8258:      0.5400:      2.0811:     -1.5411:      1.0565:     YES     : 1928-43-4
-:Cc1ccc(cc1)S(=O)(=O)C(I)I                                                                                                                                                                                                                                                                                                                                                                                     :      8.8070:      3.5100:      2.0770:      1.4330:      5.0501:     NO      : 20018-09-1
-:O=C1C(=NN=C(SC)N1N)C(C)(C)C                                                                                                                                                                                                                                                                                                                                                                                   :      5.8242:      0.4500:      1.4324:     -0.9824:      1.0812:     YES     : 21087-64-9
-:[O-][N+](=O)C(CC)CN1CCOCC1                                                                                                                                                                                                                                                                                                                                                                                    :      5.9892:      2.4000:      1.4680:      0.9320:      0.0535:     YES     : 2224-44-4
-:ClC1(C(Cl)=C(Cl)C(Cl)=C1Cl)C2(Cl)C(Cl)=C(Cl)C(Cl)=C2Cl                                                                                                                                                                                                                                                                                                                                                        :     28.1672:      3.9800:      6.2614:     -2.2814:      1.0890:     YES     : 2227-17-0
-:C\C=C\C2C(C(=O)OCc1c(F)c(F)c(COC)c(F)c1F)C2(C)C                                                                                                                                                                                                                                                                                                                                                               :     13.9222:      5.4800:      3.1826:      2.2974:      1.1380:     YES     : 240494-70-6
-:Clc1cc(Cl)ccc1OCC(=O)OCCCCCC(C)C                                                                                                                                                                                                                                                                                                                                                                              :      8.8258:      1.1800:      2.0811:     -0.9011:      1.0565:     YES     : 25168-26-7
-:O=C1c2ccccc2SN1C                                                                                                                                                                                                                                                                                                                                                                                              :      6.6588:      2.8400:      1.6127:      1.2273:      2.0576:     YES     : 2527-66-4
-:O=C(OC)C3(O)c1ccccc1c2ccc(Cl)cc23                                                                                                                                                                                                                                                                                                                                                                             :     13.1498:      1.9900:      3.0156:     -1.0256:      2.0841:     YES     : 2536-31-4
-:O=C1C=CSN1CCCCCCCC                                                                                                                                                                                                                                                                                                                                                                                            :      7.7699:      3.5100:      1.8529:      1.6571:      1.0695:     YES     : 26530-20-1
-:CSc2nc(NC1CC1)nc(NC(C)(C)C)n2                                                                                                                                                                                                                                                                                                                                                                                 :      5.8221:      2.4800:      1.4319:      1.0481:      1.1040:     YES     : 28159-98-0
-:O=C(OCc2cc(Cc1ccccc1)oc2)[C@@H]3[C@@H](/C=C(\C)C)C3(C)C                                                                                                                                                                                                                                                                                                                                                       :     15.5023:      5.7400:      3.5241:      2.2159:     10.1312:     NO      : 28434-01-7
-:Clc1cc(Cl)c(Cl)nc1OP(=S)(OCC)OCC                                                                                                                                                                                                                                                                                                                                                                              :     14.0384:      4.1100:      3.2077:      0.9023:      2.0723:     YES     : 2921-88-2
-:O=C(C)NP(=O)(OC)SC                                                                                                                                                                                                                                                                                                                                                                                            :      4.0695:     -0.6000:      1.0531:     -1.6531:      1.0416:     YES     : 30560-19-1
-:CCCOP(=S)(OP(=S)(OCCC)OCCC)OCCC                                                                                                                                                                                                                                                                                                                                                                               :      9.9462:      3.5700:      2.3233:      1.2467:      2.0713:     YES     : 3244-90-4
-:COP(=S)(OC)Oc1ccc(cc1)Sc2ccc(cc2)OP(=S)(OC)OC                                                                                                                                                                                                                                                                                                                                                                 :     20.2577:      1.6900:      4.5519:     -2.8619:      3.1185:     YES     : 3383-96-8
-:Clc2ccc(NC(=O)NC(=O)c1c(F)cccc1F)cc2                                                                                                                                                                                                                                                                                                                                                                          :      4.5265:      0.3500:      1.1519:     -0.8019:      1.0851:     YES     : 35367-38-5
-:Brc1cc(cc(Br)c1OC(=O)CCC)C#N                                                                                                                                                                                                                                                                                                                                                                                  :      8.3515:      4.0800:      1.9786:      2.1014:      6.0567:     NO      : 3861-41-4
-:Brc1cc(Cl)c(OP(=O)(OCC)SCCC)cc1                                                                                                                                                                                                                                                                                                                                                                               :     11.7088:      4.1700:      2.7042:      1.4658:      3.0593:     YES     : 41198-08-7
-:O=C1OCC(CC)O1                                                                                                                                                                                                                                                                                                                                                                                                 :      1.7999:     -0.6000:      0.5626:     -1.1626:      2.0274:     YES     : 4437-85-8
-:OC3C(C)=CC4C(=O)OC1CC(OC2(C1)CCC(C)C(CC)O2)CC=C(C)CC(C)C=CC=C5COC3C45O                                                                                                                                                                                                                                                                                                                                        :     18.3703:      5.0800:      4.1440:      0.9360:     12.1756:     NO      : 51596-11-3
-:O=C(NCCCC)OCC#CI                                                                                                                                                                                                                                                                                                                                                                                              :      3.4070:      3.5900:      0.9099:      2.6801:      2.0440:     YES     : 55406-53-6
-:Clc1cc(Cl)c(Cl)nc1OP(=S)(OC)OC                                                                                                                                                                                                                                                                                                                                                                                :     13.5415:      4.4100:      3.1003:      1.3097:      2.0683:     YES     : 5598-13-0
-:O=[N+]([O-])\C=C1\NCCCS1                                                                                                                                                                                                                                                                                                                                                                                      :      8.2370:      0.1400:      1.9538:     -1.8138:      4.0682:     YES     : 58842-20-9
-:CN1C=C(C(=O)C(=C1)c2cc(ccc2)C(F)(F)F)c3ccccc3                                                                                                                                                                                                                                                                                                                                                                 :     12.3355:      1.8100:      2.8397:     -1.0297:      0.1507:     YES     : 59756-60-4
-:Clc1ccc(c(Cl)c1)C3(Cn2ncnc2)OCC(CCC)O3                                                                                                                                                                                                                                                                                                                                                                        :      7.7015:      2.6000:      1.8381:      0.7619:      3.1102:     YES     : 60207-90-1
-:COP(=O)(OC)O\C=C(\Cl)Cl                                                                                                                                                                                                                                                                                                                                                                                       :      4.8081:      3.3400:      1.2127:      2.1273:      4.0581:     YES     : 62-73-7
-:Clc2cc(NC(=O)Nc1ccccc1)ccn2                                                                                                                                                                                                                                                                                                                                                                                   :      0.7812:      1.4300:      0.3424:      1.0876:      0.0813:     YES     : 68157-60-8
-:FC(F)(F)c2cc(Cl)ccc2\N=C(/COCCC)n1ccnc1                                                                                                                                                                                                                                                                                                                                                                       :     10.3147:      2.7800:      2.4029:      0.3771:      4.1231:     YES     : 68694-11-1
-:Clc3cc(ccc3NC(C(=O)OC(C#N)c2cccc(Oc1ccccc1)c2)C(C)C)C(F)(F)F                                                                                                                                                                                                                                                                                                                                                  :     18.8891:      5.2400:      4.2561:      0.9839:      1.1719:     YES     : 69409-94-5
-:Br/C(=C/c1ccccc1)[N+]([O-])=O                                                                                                                                                                                                                                                                                                                                                                                 :      8.8964:      3.9300:      2.0964:      1.8336:      5.0519:     NO      : 7166-19-0
-:O=C2CN(CC#C)C(=O)N2COC(=O)C1C(/C=C(\C)C)C1(C)C                                                                                                                                                                                                                                                                                                                                                                :      7.4642:      3.9000:      1.7868:      2.1132:      2.1501:     YES     : 72963-72-5
-:CCC\C(NOCC)=C1/C(=O)CC(CC(C)SCC)CC1=O                                                                                                                                                                                                                                                                                                                                                                         :     11.0914:      0.2800:      2.5708:     -2.2908:      4.0987:     YES     : 74051-80-2
-:C\C(C)=C/C3C(C(=O)OCN2C(=O)C=1CCCCC=1C2=O)C3(C)C                                                                                                                                                                                                                                                                                                                                                              :     14.3233:      4.9500:      3.2693:      1.6807:      5.1589:     NO      : 7696-12-0
-:CC(O)(C=C)CC\C=C(\C)C                                                                                                                                                                                                                                                                                                                                                                                         :      4.9927:      0.7300:      1.2526:     -0.5226:      1.0722:     YES     : 78-70-6
-:CCOc1ccc(cc1)C(C)(C)COCc3cc(Oc2ccccc2)ccc3                                                                                                                                                                                                                                                                                                                                                                    :     20.5964:      5.0600:      4.6251:      0.4349:      0.1364:     YES     : 80844-07-1
-:C=C(C)[C@@H]2Oc3ccc1C(=O)[C@H]4c5cc(OC)c(OC)cc5OC[C@H]4Oc1c3C2                                                                                                                                                                                                                                                                                                                                                :     17.1867:      5.1500:      3.8882:      1.2618:     16.1411:     NO      : 83-79-4
-:Cc1cc(C)nn1CO                                                                                                                                                                                                                                                                                                                                                                                                 :      6.4022:      0.0100:      1.5573:     -1.5473:      1.0483:     YES     : 85264-33-1
-:O=C(Nc1nc(cc(OC(F)F)n1)OC(F)F)NS(=O)(=O)c2ccccc2C(=O)OC                                                                                                                                                                                                                                                                                                                                                       :      7.1090:      0.3500:      1.7100:     -1.3600:      1.1519:     YES     : 86209-51-0
-:O=C(O)Cc2cccc1ccccc12                                                                                                                                                                                                                                                                                                                                                                                         :      8.0788:      0.8200:      1.9196:     -1.0996:      1.0523:     YES     : 86-87-3
-:Cc1csc(C)c1N(C(=O)CCl)[C@@H](C)COC                                                                                                                                                                                                                                                                                                                                                                            :     10.0145:      2.0300:      2.3380:     -0.3080:      4.0517:     YES     : 87674-68-8
-:Clc1c(O)c(Cl)c(Cl)c(Cl)c1Cl                                                                                                                                                                                                                                                                                                                                                                                   :     12.0577:      3.5500:      2.7796:      0.7704:      0.0404:     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                                                                                                                                                                                                                                                                                                                                     :     19.4333:      6.2700:      4.3737:      1.8963:      8.1550:     NO      : 91465-08-6
-:CCOc1ccc2NC(C)(C)C=C(C)c2c1                                                                                                                                                                                                                                                                                                                                                                                   :      7.4234:      1.0800:      1.7780:     -0.6980:      0.0660:     YES     : 91-53-2
-:S=P(Sc1ccccc1)(CC)OCC                                                                                                                                                                                                                                                                                                                                                                                         :     10.8739:      3.6900:      2.5237:      1.1663:      2.0520:     YES     : 944-22-9
-:Clc1cc(Cl)ccc1OCC(=O)O                                                                                                                                                                                                                                                                                                                                                                                        :      6.0411:     -0.2100:      1.4792:     -1.6892:      1.0409:     YES     : 94-75-7
-:Clc1cc(Cl)ccc1OCC(=O)OCCCC                                                                                                                                                                                                                                                                                                                                                                                    :      7.0736:      2.8400:      1.7024:      1.1376:      1.0490:     YES     : 94-80-4
-:O=C(OCC)C1CC(=O)/C(C(=O)C1)=C(/O)C2CC2                                                                                                                                                                                                                                                                                                                                                                        :      4.4330:      0.5800:      1.1317:     -0.5517:      2.1163:     YES     : 95266-40-3
-:CC[C@H](C)SP(=O)(S[C@@H](C)CC)OCC                                                                                                                                                                                                                                                                                                                                                                             :      8.9804:      3.3100:      2.1145:      1.1955:      3.0406:     YES     : 95465-99-9
-:CC(C)(C)N2N=CC(SCc1ccc(cc1)C(C)(C)C)=C(Cl)C2=O                                                                                                                                                                                                                                                                                                                                                                :     17.8743:      5.2000:      4.0368:      1.1632:      0.1054:     YES     : 96489-71-3
-:CC(CC)SP(=O)(OCC)N1CCSC1=O                                                                                                                                                                                                                                                                                                                                                                                    :      9.6402:      0.4100:      2.2571:     -1.8471:      2.0729:     YES     : 98886-44-3
#:Clc1cc(NC(=O)OC(C)C)ccc1                                                                                                                                                                                                                                                                                                                                                                                      :      3.6174:      1.5700:      0.9554:      0.6146:      0.0478:     YES     : 101-21-3
#:Brc1ccc(cc1)c2ccc(cc2)C4Cc3ccccc3C(C4)C=5C(=O)c6ccccc6SC=5O                                                                                                                                                                                                                                                                                                                                                   :     22.6862:      4.0200:      5.0768:     -1.0568:     20.1568:     NO      : 104653-34-1
#:O=C(OCC#C)[C@@H](C)Oc1ccc(cc1)Oc2ncc(Cl)cc2F                                                                                                                                                                                                                                                                                                                                                                  :     16.2387:      2.9500:      3.6833:     -0.7333:      2.1095:     YES     : 105512-06-9
#:CC1OC(C)OC(C)OC(C)O1                                                                                                                                                                                                                                                                                                                                                                                          :      3.0224:      0.4100:      0.8268:     -0.4168:      2.0294:     YES     : 108-62-3
#:CC(C)(C)c1nc(SCC(=O)OCC)n(n1)C(=O)N(C)C                                                                                                                                                                                                                                                                                                                                                                       :     11.5799:      2.7700:      2.6763:      0.0937:      0.1061:     YES     : 112143-82-5
#:CC(C)Oc1ccccc1OC(=O)NC                                                                                                                                                                                                                                                                                                                                                                                        :      6.1041:      1.7500:      1.4929:      0.2571:      1.0503:     YES     : 114-26-1
#:Clc3ccc(CCC(Cn1cncn1)(C#N)c2ccccc2)cc3                                                                                                                                                                                                                                                                                                                                                                        :     10.4728:      2.3500:      2.4371:     -0.0871:      1.1611:     YES     : 114369-43-6
#:OC(c1ccc(Cl)cc1)(c2ccc(Cl)cc2)C(Cl)(Cl)Cl                                                                                                                                                                                                                                                                                                                                                                     :     20.2455:      3.4800:      4.5493:     -1.0693:      0.0686:     YES     : 115-32-2
#:Clc1ccc(cc1)Oc2ccc(c(Cl)c2)[C@@]4(Cn3ncnc3)OC[C@@H](C)O4                                                                                                                                                                                                                                                                                                                                                      :     12.7072:      2.5800:      2.9200:     -0.3400:     11.1247:     NO      : 119446-68-3
#:Oc2ccc(Cl)cc2Cc1ccccc1                                                                                                                                                                                                                                                                                                                                                                                        :     13.8616:      2.4800:      3.1695:     -0.6895:      0.0597:     YES     : 120-32-1
#:c1ccccc1Nc2ccccc2                                                                                                                                                                                                                                                                                                                                                                                             :      5.7776:      1.8900:      1.4223:      0.4677:      0.0547:     YES     : 122-39-4
#:Fc1ccc(cc1)Oc2ccnc3cc(Cl)cc(Cl)c23                                                                                                                                                                                                                                                                                                                                                                            :     17.0058:      3.0600:      3.8491:     -0.7891:      2.1092:     YES     : 124495-18-7
#:Clc1ccc(cc1)CC3CCC(C(C)C)C3(O)Cn2cncn2                                                                                                                                                                                                                                                                                                                                                                        :      7.2846:      2.3400:      1.7480:      0.5920:      2.1187:     YES     : 125225-28-7
#:O=C(Nc1ccc(O)c(Cl)c1Cl)C2(C)CCCCC2                                                                                                                                                                                                                                                                                                                                                                            :     10.1060:      2.3500:      2.3578:     -0.0078:      0.0743:     YES     : 126833-17-8
#:O=C(OCC)C(Cl)Cc1cc(c(F)cc1Cl)N2N=C(C)N(C2=O)C(F)F                                                                                                                                                                                                                                                                                                                                                             :     13.4127:      2.4100:      3.0725:     -0.6625:      0.1151:     YES     : 128639-02-1
#:CCCSP(=O)(SCCC)OCC                                                                                                                                                                                                                                                                                                                                                                                            :      8.1247:      2.3200:      1.9296:      0.3904:      1.0420:     YES     : 13194-48-4
#:O=C(OCC)C2(C)CC(=NN2c1ccc(Cl)cc1Cl)C(=O)OCC                                                                                                                                                                                                                                                                                                                                                                   :      9.0420:      1.9500:      2.1278:     -0.1778:      1.0877:     YES     : 135590-91-9
#:O=C(COc1nnc(s1)C(F)(F)F)N(c2ccc(F)cc2)C(C)C                                                                                                                                                                                                                                                                                                                                                                   :      8.5692:      2.0200:      2.0256:     -0.0056:      4.1083:     YES     : 142459-58-3
#:COc1ccc(cc1NNC(=O)OC(C)C)c2ccccc2                                                                                                                                                                                                                                                                                                                                                                             :      9.9783:      2.6000:      2.3302:      0.2698:      1.0804:     YES     : 149877-41-8
#:CNC(=O)Oc1cccc2CC(C)(C)Oc12                                                                                                                                                                                                                                                                                                                                                                                   :      8.6125:      2.7200:      2.0350:      0.6850:      1.0650:     YES     : 1563-66-2
#:ClCC(=O)N(COC)c1c(cccc1CC)CC                                                                                                                                                                                                                                                                                                                                                                                  :      8.2089:      2.1800:      1.9478:      0.2322:      0.0625:     YES     : 15972-60-8
#:COc1nc(NC(C)C)nc(NC(C)C)n1                                                                                                                                                                                                                                                                                                                                                                                    :      6.8630:      1.0500:      1.6569:     -0.6069:      0.0887:     YES     : 1610-18-0
#:FC(F)(F)Oc1ccc(cc1)N(C(=O)OC)C(=O)N2N=C3c4ccc(Cl)cc4CC3(OC2)C(=O)OC                                                                                                                                                                                                                                                                                                                                           :     12.0030:      2.9100:      2.7678:      0.1422:      8.1725:     NO      : 173584-44-6
#:Cl\C(Cl)=C\COc2cc(Cl)c(OCCCOc1ccc(cn1)C(F)(F)F)c(Cl)c2                                                                                                                                                                                                                                                                                                                                                        :     22.4497:      2.9900:      5.0257:     -2.0357:      1.1536:     YES     : 179101-81-6
#:O=C(Nc1ccsc1C(C)CC(C)C)c2cn(C)nc2C(F)(F)F                                                                                                                                                                                                                                                                                                                                                                     :     10.7204:      2.9700:      2.4906:      0.4794:      3.1093:     YES     : 183675-82-3
#:CC(C)N(CCC(=O)OCC)SN(C)C(=O)Oc1cccc2CC(C)(C)Oc12                                                                                                                                                                                                                                                                                                                                                              :     14.0808:      3.6200:      3.2169:      0.4031:      2.1004:     YES     : 1861-40-1
#:O=S(N)(=O)c1cc(c(c(c1)[N+]([O-])=O)N(CCC)CCC)[N+]([O-])=O                                                                                                                                                                                                                                                                                                                                                     :     13.4222:      2.0300:      3.0745:     -1.0445:      0.1031:     YES     : 19044-88-3
#:Clc1nc(NCC)nc(NC(C)C)n1                                                                                                                                                                                                                                                                                                                                                                                       :      2.7019:      1.6100:      0.7575:      0.8525:      0.0819:     YES     : 1912-24-9
#:O=C(SCCC)N(CCC)CCC                                                                                                                                                                                                                                                                                                                                                                                            :      5.8058:      1.7600:      1.4284:      0.3316:      0.0395:     YES     : 1929-77-7
#:O=C2OC(=NN2c1cc(OC(C)C)c(Cl)cc1Cl)C(C)(C)C                                                                                                                                                                                                                                                                                                                                                                    :      9.7140:      2.5200:      2.2731:      0.2469:      2.0765:     YES     : 19666-30-9
#:O=C(Nc1cc(ccc1)C(F)(F)F)N(C)C                                                                                                                                                                                                                                                                                                                                                                                 :      3.9869:      0.9500:      1.0353:     -0.0853:      0.0679:     YES     : 2164-17-2
#:CNC(=O)Oc1cccc2OC(C)(C)Oc12                                                                                                                                                                                                                                                                                                                                                                                   :      8.0761:      2.1600:      1.9191:      0.2409:      2.0622:     YES     : 22781-23-3
#:Cl/C(Cl)=C(/Cl)CSC(=O)N(C(C)C)C(C)C                                                                                                                                                                                                                                                                                                                                                                           :     11.7071:      2.4000:      2.7038:     -0.3038:      3.0647:     YES     : 2303-17-5
#:CCOP(=S)(OCC)SCN1c2ccc(Cl)cc2OC1=O                                                                                                                                                                                                                                                                                                                                                                            :     14.2522:      2.7700:      3.2539:     -0.4839:      3.0889:     YES     : 2310-17-0
#:S=C(Nc1ccccc1NC(=S)NC(=O)OC)NC(=O)OC                                                                                                                                                                                                                                                                                                                                                                          :      6.6040:      1.4900:      1.6009:     -0.1109:      0.1008:     YES     : 23564-05-8
#:Clc2cccc(Cl)c2C(=O)NCc1ncc(cc1Cl)C(F)(F)F                                                                                                                                                                                                                                                                                                                                                                     :     10.8149:      3.0400:      2.5110:      0.5290:      0.1015:     YES     : 239110-15-7
#:ClC(Cl)(Cl)c1nc(OCC)sn1                                                                                                                                                                                                                                                                                                                                                                                       :      8.0141:      2.5100:      1.9057:      0.6043:      3.0523:     YES     : 2593-15-9
#:C/C(C)=C/C3C(C(=O)OCc2cccc(Oc1ccccc1)c2)C3(C)C                                                                                                                                                                                                                                                                                                                                                                :     20.1591:      4.3200:      4.5306:     -0.2106:      5.1278:     NO      : 26002-80-2
#:O=C2NSc1ccccc12                                                                                                                                                                                                                                                                                                                                                                                               :      4.4640:      1.9800:      1.1384:      0.8416:      3.0421:     YES     : 2634-33-5
#:CC2CCOB(OC(C)CCOB1OCCC(C)O1)O2                                                                                                                                                                                                                                                                                                                                                                                :      2.2649:      0.6100:      0.6631:     -0.0531:      9.0413:     NO      : 2665-13-6
#:FC(F)(F)c1cc(ccc1)N2N=CC(NC)=C(Cl)C2=O                                                                                                                                                                                                                                                                                                                                                                        :      8.2696:      1.5700:      1.9609:     -0.3909:      1.0991:     YES     : 27314-13-2
#:ClC(Cl)C(Cl)(Cl)SN1C(=O)[C@H]2CC=CC[C@H]2C1=O                                                                                                                                                                                                                                                                                                                                                                 :     16.6445:      2.8400:      3.7710:     -0.9310:      4.0812:     YES     : 2939-80-2
#:O=C(Oc1cc(C)c(c(C)c1)N(C)C)NC                                                                                                                                                                                                                                                                                                                                                                                 :      7.3409:      1.2000:      1.7602:     -0.5602:      0.0648:     YES     : 315-18-4
#:Clc1ccc(NC(=O)N(C)C)cc1Cl                                                                                                                                                                                                                                                                                                                                                                                     :      2.3388:      2.0800:      0.6790:      1.4010:      0.0536:     YES     : 330-54-1
#:Cc1cc(OP(=S)(OCC)OCC)nc(n1)C(C)C                                                                                                                                                                                                                                                                                                                                                                              :     13.3565:      2.8800:      3.0603:     -0.1803:      1.0886:     YES     : 333-41-5
#:[O-][N+](=O)c1cc(cc([N+]([O-])=O)c1NC(C)CC)C(C)(C)C                                                                                                                                                                                                                                                                                                                                                           :     13.7398:      2.9000:      3.1432:     -0.2432:      0.0761:     YES     : 33629-47-9
#:[O-][N+](=O)c1cc(cc([N+]([O-])=O)c1N(CCC)CCC)C(C)C                                                                                                                                                                                                                                                                                                                                                            :     13.9248:      2.5900:      3.1831:     -0.5931:      0.0786:     YES     : 33820-53-0
#:OCCSCCCCCCCC                                                                                                                                                                                                                                                                                                                                                                                                  :      5.9576:      1.8200:      1.4612:      0.3588:      0.0275:     YES     : 3547-33-9
#:CCOP(=S)(OCC)OP(=S)(OCC)OCC                                                                                                                                                                                                                                                                                                                                                                                   :      8.9523:      2.5100:      2.1084:      0.4016:      2.0633:     YES     : 3689-24-5
#:ClCC(=O)N(CC(=O)OCC)c1c(cccc1CC)CC                                                                                                                                                                                                                                                                                                                                                                            :      8.4456:      2.0400:      1.9989:      0.0411:      0.0727:     YES     : 38727-55-8
#:C/C(C)=C/C3C(C(=O)OC(C#N)c2cccc(Oc1ccccc1)c2)C3(C)C                                                                                                                                                                                                                                                                                                                                                           :     21.4872:      6.0100:      4.8176:      1.1924:      5.1466:     NO      : 39515-40-7
#:CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n2cncn2                                                                                                                                                                                                                                                                                                                                                                          :      9.9618:      1.8600:      2.3266:     -0.4666:      0.0970:     YES     : 43121-43-3
#:C/C(C)=C\CCC(\C)=C\CCC(\C)=C\CO                                                                                                                                                                                                                                                                                                                                                                               :      8.5421:      2.0900:      2.0198:      0.0702:      4.1404:     YES     : 4602-84-0
#:Clc2cc(Cl)ccc2Oc1ccc(OC(C)C(=O)OC)cc1                                                                                                                                                                                                                                                                                                                                                                         :     12.6129:      2.2800:      2.8996:     -0.6196:      1.0766:     YES     : 51338-27-3
#:OC(C(Cl)(Cl)Cl)P(=O)(OC)OC                                                                                                                                                                                                                                                                                                                                                                                    :      8.4671:      2.1600:      2.0036:      0.1564:      0.0371:     YES     : 52-68-6
#:Cc2cc(C)nc(Nc1ccccc1)n2                                                                                                                                                                                                                                                                                                                                                                                       :      8.1323:      1.2900:      1.9312:     -0.6412:      0.0796:     YES     : 53112-28-0
#:Cl\C=C/CCl                                                                                                                                                                                                                                                                                                                                                                                                    :      4.4128:      1.4500:      1.1273:      0.3227:      3.0319:     YES     : 542-75-6
#:S=P(SCSP(=S)(OCC)OCC)(OCC)OCC                                                                                                                                                                                                                                                                                                                                                                                 :     15.2568:      2.8900:      3.4710:     -0.5810:      2.0732:     YES     : 563-12-2
#:N#C\C(=N\OC)C(=O)NC(=O)NCC                                                                                                                                                                                                                                                                                                                                                                                    :      1.5848:      0.5100:      0.5161:     -0.0061:      2.0898:     YES     : 57966-95-7
#:Clc1nc(NCC)nc(NC(C)(C)C)n1                                                                                                                                                                                                                                                                                                                                                                                    :      3.1715:      1.8300:      0.8590:      0.9710:      0.0850:     YES     : 5915-41-3
#:N#CSCSC#N                                                                                                                                                                                                                                                                                                                                                                                                     :     13.2724:      2.7300:      3.0421:     -0.3121:      0.0515:     YES     : 6317-18-6
#:Clc1cc(Cl)c(Cl)nc1OCC(=O)OCCOCCCC                                                                                                                                                                                                                                                                                                                                                                             :     10.6436:      2.7400:      2.4740:      0.2660:      1.0677:     YES     : 64700-56-7
#:CC(C)Oc1cccc(c1)NC(=O)c2ccccc2C(F)(F)F                                                                                                                                                                                                                                                                                                                                                                        :     10.0387:      1.7800:      2.3432:     -0.5632:      0.0901:     YES     : 66332-96-5
#:CC2CN(CC(C)Cc1ccc(cc1)C(C)(C)C)CC(C)O2                                                                                                                                                                                                                                                                                                                                                                        :     10.7893:      1.9400:      2.5055:     -0.5655:      1.0668:     YES     : 67564-91-4
#:C/C(C)=C\CCC(\C)=C\CCC(C)(O)C=C                                                                                                                                                                                                                                                                                                                                                                               :      7.8146:      2.0900:      1.8625:      0.2275:      3.1087:     YES     : 7212-44-4
#:CCCN(CCC)C(=O)SCC                                                                                                                                                                                                                                                                                                                                                                                             :      4.7427:      0.9800:      1.1986:     -0.2186:      0.0344:     YES     : 759-94-4
#:CCC12COCN2COC1                                                                                                                                                                                                                                                                                                                                                                                                :      0.2426:     -0.1900:      0.2260:     -0.4160:      1.0459:     YES     : 7747-35-5
#:CCCCSP(=O)(SCCCC)SCCCC                                                                                                                                                                                                                                                                                                                                                                                        :     13.0538:      2.2700:      2.9949:     -0.7249:      1.0543:     YES     : 78-48-8
#:[O-][N+](=O)c2cc(c(Cl)c(c2Nc1ncc(cc1Cl)C(F)(F)F)[N+]([O-])=O)C(F)(F)F                                                                                                                                                                                                                                                                                                                                         :     15.7823:      3.6300:      3.5846:      0.0454:      0.1349:     YES     : 79622-59-6
#:C[C@@]1(N=C(NC1=O)c2ncc(CC)cc2C(=O)O)C(C)C                                                                                                                                                                                                                                                                                                                                                                    :      2.3430:     -0.0800:      0.6800:     -0.7600:      2.0976:     YES     : 81335-77-5
#:Clc1c(c(Cl)c(Cl)c(Cl)c1Cl)[N+]([O-])=O                                                                                                                                                                                                                                                                                                                                                                        :     16.5382:      2.9700:      3.7480:     -0.7780:      0.0532:     YES     : 82-68-8
#:Clc1cc(Cl)ccc1O[C@H](C)C(=O)OCC(CC)CCCC                                                                                                                                                                                                                                                                                                                                                                       :      9.2999:      1.6400:      2.1836:     -0.5436:      2.0563:     YES     : 865363-39-9
#:Oc1cc(C)c(Cl)c(C)c1                                                                                                                                                                                                                                                                                                                                                                                           :     11.1306:      2.3100:      2.5792:     -0.2692:      0.0373:     YES     : 88-04-0
#:Oc2ccccc2c1ccccc1                                                                                                                                                                                                                                                                                                                                                                                             :      8.8439:      1.6300:      2.0850:     -0.4550:      0.0516:     YES     : 90-43-7
#:O=C(Nc1nc(cc(Cl)n1)OC)NS(=O)(=O)c2ccccc2C(=O)OCC                                                                                                                                                                                                                                                                                                                                                              :      8.8339:      1.6900:      2.0828:     -0.3928:      1.1353:     YES     : 90982-32-4
#:c1cccc2ccccc12                                                                                                                                                                                                                                                                                                                                                                                                :      6.0073:      1.8100:      1.4719:      0.3381:      1.0362:     YES     : 91-20-3
#:CC(C)(C)c1ncc(OP(=S)(OCC)OC(C)C)cn1                                                                                                                                                                                                                                                                                                                                                                           :      8.8915:      2.1600:      2.0953:      0.0647:      1.0906:     YES     : 96182-53-5
#:FC(F)(F)c1nc(c(c(CC(C)C)c1C(=O)SC)C(=O)SC)C(F)F                                                                                                                                                                                                                                                                                                                                                               :     17.0179:      2.9400:      3.8517:     -0.9117:      1.1067:     YES     : 97886-45-8
