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) =57

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 = 115.19

Intercept (c0) and slope (c1) calculated for each set individually:
Training set   : c0=   0.46570 c1=   0.15634
InvTraining set: c0=   0.45544 c1=   0.19284
Calibration set: c0=   0.73805 c1=   0.13567

Slope and intesept calculated with training set give the model:

Endpoint =   0.4656997 ( 0.0335753) +    0.1563405 ( 0.0025775) * 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
                                 :  0.3968:  0.5111:  0.7104
                                1:  0.0199:  0.0004:  0.0012
                                2:  0.0113:  0.0000:  0.0090
                                3:  0.0025:  0.0146:  0.0046
                                4:  0.0029:  0.0138:  0.0004
                                5:  0.0334:  0.0116:  0.0020
                                6:  0.0049:  0.0058:  0.0121
                                7:  0.0001:  0.0067:  0.0023
                                8:  0.0002:  0.0023:  0.0030
                                9:  0.0001:  0.0184:  0.0115
                               10:  0.0386:  0.0015:  0.0008
Rr2, i.e. average randomized R   :  0.0114:  0.0075:  0.0047
   CRp2=R*sqrt(R2-Rr2) [1]       :  0.3911:  0.5073:  0.7081:

 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          =    0.7104
r02         =    0.6835
rr02        =    0.6928
(r2-r02)/r2 =    0.0379 should be < 0.1 [1]
(r2-rr02)/r2=    0.0248 should be < 0.1 [1]
k           =    0.9691 should be 0.85 <  k < 1.15 [1]
kk          =    0.9970 should be 0.85 < kk < 1.15 [1]
Rm2(test)   =    0.5938 should be > 0.5 [2]

n           =      78
r2          =    0.7104
r02         =    0.6928
rr02        =    0.6835
(r2-r02)/r2 =    0.0248 should be < 0.1 [1]
(r2-rr02)/r2=    0.0379 should be < 0.1 [1]
k           =    0.9970 should be 0.85 <  k < 1.15 [1]
kk          =    0.9691 should be 0.85 < kk < 1.15 [1]
R*m2(test)  =    0.6161 should be > 0.5 [2]

Average Rm2 = 0.6049 should be larger 0.5 [3]
Delta Rm2 = 0.0223 should be lower 0.2 [3]
$$$
        :  n :  R2   :  CCC  :  IIC  :  CII  :  Q2   : CCCP  :  Q2F1 :  Q2F2 :  Q2F3 : <Rm2> :  RMSE  :    MAE :  F     
       A:  79: 0.3968: 0.5681: 0.5549: 0.7371: 0.3645:-0.0260:       :       :       :       :    1.31:    1.14:       51
       P:  77: 0.5111: 0.5952: 0.5920: 0.7454: 0.4865: 0.0132:       :       :       :       :    1.40:    1.23:       78
       C:  78: 0.7104: 0.8420: 0.6218: 0.8636: 0.6872: 0.6674: 0.7076: 0.6927: 0.9349: 0.6049:   0.458:   0.385:      186

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 ] =       5.7368
 AD = Applicability domain

 :SMILES                                                                                                                                                                                                                                                                                                                                                                                                        :   DCW(5,15):        Expr:        Calc:   Expr-Calc:DefectSMILES:     AD      : ID 
+:CN(C)C=O                                                                                                                                                                                                                                                                                                                                                                                                      :     -0.4837:     -1.9900:      0.3901:     -2.3801:      0.0196:     YES     : 68-12-2
+:Clc1cc(Cl)ccc1OCC(=O)OC(C)C                                                                                                                                                                                                                                                                                                                                                                                   :      8.0485:      2.5800:      1.7240:      0.8560:      1.0566:     YES     : 94-11-1
+:ClNc1nc(NCl)nc(NCl)n1                                                                                                                                                                                                                                                                                                                                                                                         :      8.8326:      2.0600:      1.8466:      0.2134:      3.0986:     YES     : 7673-09-8
+:O=S(=O)(NC(=O)Nc1nc(OC)cc(OC)n1)c2ncccc2C(F)(F)F                                                                                                                                                                                                                                                                                                                                                              :      7.9066:      0.5500:      1.7018:     -1.1518:      0.2078:     YES     : 104040-78-0
+:O=C\C=C\c1ccccc1                                                                                                                                                                                                                                                                                                                                                                                              :      6.9333:      1.9000:      1.5497:      0.3503:      1.0605:     YES     : 104-55-2
+:CC(C)CCC(C)(CC)C(=O)NC                                                                                                                                                                                                                                                                                                                                                                                        :      5.2790:      0.4100:      1.2910:     -0.8810:      0.0436:     YES     : 105726-67-8
+:O=C(OC)Nc1nc2ccccc2n1                                                                                                                                                                                                                                                                                                                                                                                         :      1.0040:      2.1600:      0.6227:      1.5373:      0.0885:     YES     : 10605-21-7
+:O=C(\C=C(/c1ccc(Cl)cc1)c2ccc(OC)c(OC)c2)N3CCOCC3                                                                                                                                                                                                                                                                                                                                                              :     19.9993:      1.8000:      3.5924:     -1.7924:      4.1333:     YES     : 110488-70-5
+:O=C(O)CCCCCCCC                                                                                                                                                                                                                                                                                                                                                                                                :      1.5878:      0.2400:      0.7139:     -0.4739:      0.0322:     YES     : 112-05-0
+:CC(=O)CCCCCCCCC                                                                                                                                                                                                                                                                                                                                                                                               :      4.0051:      1.7500:      1.0919:      0.6581:      0.0369:     YES     : 112-12-9
+:CC(C)(\C=N\OC(=O)NC)SC                                                                                                                                                                                                                                                                                                                                                                                        :      5.8840:      2.5300:      1.3856:      1.1444:      3.0680:     YES     : 116-06-3
+:O=C(OC)CSc3cc(/N=C1/SC(=O)N2CCCCN12)c(F)cc3Cl                                                                                                                                                                                                                                                                                                                                                                 :     18.7162:      3.9700:      3.3918:      0.5782:      8.1515:     NO      : 117337-19-6
+:CC(C)Cc1c(c(nc(C(F)F)c1C(=O)OC)C(F)(F)F)C2=NCCS2                                                                                                                                                                                                                                                                                                                                                              :     13.7500:      2.0700:      2.6154:     -0.5454:      2.1906:     YES     : 117718-60-2
+:O=C1N(Cl)C(=O)N(Cl)C1(C)C                                                                                                                                                                                                                                                                                                                                                                                     :      5.8866:      2.3400:      1.3860:      0.9540:      0.0713:     YES     : 118-52-5
+:Clc2c(C(=O)NCc1ccc(cc1)C(C)(C)C)n(C)nc2CC                                                                                                                                                                                                                                                                                                                                                                     :     19.3187:      4.2700:      3.4860:      0.7840:      0.1181:     YES     : 119168-77-3
+:FC(F)(F)S(=O)c1c(N)n(nc1C#N)c2c(Cl)cc(cc2Cl)C(F)(F)F                                                                                                                                                                                                                                                                                                                                                          :     28.8217:      3.2500:      4.9717:     -1.7217:      2.2421:     YES     : 120068-37-3
+:CC(C)(C)c1ccc(cc1)CCOc3ncnc2ccccc23                                                                                                                                                                                                                                                                                                                                                                           :     14.5079:      4.4300:      2.7339:      1.6961:      2.1105:     YES     : 120928-09-8
+:CN1CCCC1                                                                                                                                                                                                                                                                                                                                                                                                      :      4.3955:     -1.5500:      1.1529:     -2.7029:      0.0299:     YES     : 120-94-5
+:Cc2cc(nc(Nc1ccccc1)n2)C3CC3                                                                                                                                                                                                                                                                                                                                                                                   :     19.4749:      1.9700:      3.5104:     -1.5404:      0.1138:     YES     : 121552-61-2
+:CCOCn1c(c(C#N)c(Br)c1C(F)(F)F)c2ccc(Cl)cc2                                                                                                                                                                                                                                                                                                                                                                    :     18.9935:      4.7400:      3.4352:      1.3048:      4.1622:     YES     : 122453-73-0
+:Brc1c(C#N)c(nc1C(F)(F)F)c2ccc(Cl)cc2                                                                                                                                                                                                                                                                                                                                                                          :     19.1233:      5.4300:      3.4554:      1.9746:      2.1548:     YES     : 122454-29-9
+:O=[N+]([O-])C(CO)(CO)CO                                                                                                                                                                                                                                                                                                                                                                                       :      2.6310:     -0.4400:      0.8770:     -1.3170:      2.0235:     YES     : 126-11-4
+:O=C(OC)\C(=C\OC)c3ccccc3Oc2cc(Oc1ccccc1C#N)ncn2                                                                                                                                                                                                                                                                                                                                                               :     23.7454:      2.9300:      4.1781:     -1.2481:      3.1926:     YES     : 131860-33-8
+:O=C(O)c1ccccc1C(=O)Nc3cccc2ccccc23                                                                                                                                                                                                                                                                                                                                                                            :     11.7001:      0.5800:      2.2949:     -1.7149:      1.1129:     YES     : 132-66-1
+:Cc1cccc(c1)C(=O)N(CC)CC                                                                                                                                                                                                                                                                                                                                                                                       :      6.4393:      0.4300:      1.4724:     -1.0424:      0.0601:     YES     : 134-62-3
+:O=C(Oc1cccc(c1)NC(=O)OCC)Nc2ccccc2                                                                                                                                                                                                                                                                                                                                                                            :      7.5060:      2.2500:      1.6392:      0.6108:      0.1034:     YES     : 13684-56-5
+:CN(C)C(=S)SSC(=S)N(C)C                                                                                                                                                                                                                                                                                                                                                                                        :     11.6890:      3.2700:      2.2932:      0.9768:      1.0744:     YES     : 137-26-8
+:CC1=CCC(CC1)C(C)=C                                                                                                                                                                                                                                                                                                                                                                                            :      5.9950:      0.2300:      1.4030:     -1.1730:      1.0401:     YES     : 138-86-3
+:O=C(c2cnoc2C1CC1)c3ccc(cc3S(C)(=O)=O)C(F)(F)F                                                                                                                                                                                                                                                                                                                                                                 :     13.4113:      0.3500:      2.5624:     -2.2124:      4.1761:     YES     : 141112-29-0
+:O=C(NN(C)C)CCC(=O)O                                                                                                                                                                                                                                                                                                                                                                                           :      0.1581:      0.0300:      0.4904:     -0.4604:      1.0447:     YES     : 1596-84-5
+:O=S3CCON=C3c1cc2ccccc2s1                                                                                                                                                                                                                                                                                                                                                                                      :     15.6539:      3.7600:      2.9130:      0.8470:      5.0793:     YES     : 163269-30-5
+:C\C(=N\OC(=O)NC)SC                                                                                                                                                                                                                                                                                                                                                                                            :      4.4029:      1.6800:      1.1541:      0.5259:      2.0683:     YES     : 16752-77-5
+:O=C(OC)N(OC)c3ccccc3COc1ccn(n1)c2ccc(Cl)cc2                                                                                                                                                                                                                                                                                                                                                                   :     19.6830:      4.8000:      3.5429:      1.2571:      0.1557:     YES     : 175013-18-0
+:Clc1c(C(=O)OC)c(Cl)c(Cl)c(C(=O)OC)c1Cl                                                                                                                                                                                                                                                                                                                                                                        :     12.6896:      1.7000:      2.4496:     -0.7496:      0.0875:     YES     : 1861-32-1
+:O=C(OCC)COc1cc(c(F)cc1Cl)N2N=CC(=C(C)C2=O)C(F)(F)F                                                                                                                                                                                                                                                                                                                                                            :     14.2909:      2.0400:      2.6999:     -0.6599:      3.1689:     YES     : 188489-07-8
+:CC(C)N(C(=O)CCl)c1ccccc1                                                                                                                                                                                                                                                                                                                                                                                      :      7.9025:      3.1000:      1.7012:      1.3988:      1.0575:     YES     : 1918-16-7
+:ClC(Cl)(Cl)c1cccc(Cl)n1                                                                                                                                                                                                                                                                                                                                                                                       :     16.0177:      1.7600:      2.9699:     -1.2099:      1.0643:     YES     : 1929-82-4
+:O=C(OCC)OC2=C(C(=O)NC12CCC(CC1)OC)c3cc(C)ccc3C                                                                                                                                                                                                                                                                                                                                                                :     12.1300:      2.1700:      2.3621:     -0.1921:      2.1284:     YES     : 203313-25-1
+:[O-][N+](=O)C(CC)CN1CCOCC1                                                                                                                                                                                                                                                                                                                                                                                    :      5.3819:      2.4000:      1.3071:      1.0929:      2.0474:     YES     : 2224-44-4
+:O=C2CC(OC(=O)C1C(/C=C(\C)C)C1(C)C)C(C)=C2CC#C                                                                                                                                                                                                                                                                                                                                                                 :     15.9084:      4.4000:      2.9528:      1.4472:      3.1225:     YES     : 23031-36-9
+:Clc1cc(cc(Cl)c1)C(=O)NC(C)(C)C#C                                                                                                                                                                                                                                                                                                                                                                              :     13.8201:      1.3800:      2.6263:     -1.2463:      0.0815:     YES     : 23950-58-5
+:Clc1cc(OCC(=O)OCCCCCC(C)C)c(Cl)cc1Cl                                                                                                                                                                                                                                                                                                                                                                          :     11.9340:      1.3400:      2.3315:     -0.9915:      0.0836:     YES     : 25168-15-4
+:C/C(C)=C/C3C(C(=O)OCc2cccc(Oc1ccccc1)c2)C3(C)C                                                                                                                                                                                                                                                                                                                                                                :     24.9911:      4.3200:      4.3728:     -0.0528:      5.1212:     YES     : 26002-80-2
+:CS(=O)(=O)Oc1cc2c(cc1)OC(OCC)C2(C)C                                                                                                                                                                                                                                                                                                                                                                           :     11.4841:      1.4000:      2.2611:     -0.8611:      0.0890:     YES     : 26225-79-6
+:CCSCCSP(=S)(OCC)OCC                                                                                                                                                                                                                                                                                                                                                                                           :     11.5039:      1.9600:      2.2642:     -0.3042:      1.0608:     YES     : 298-04-4
+:Clc1ccc(NC(=O)N(C)C)cc1Cl                                                                                                                                                                                                                                                                                                                                                                                     :      6.2388:      2.0800:      1.4411:      0.6389:      0.0707:     YES     : 330-54-1
+:Clc1ccc(NC(=O)N(C)OC)cc1Cl                                                                                                                                                                                                                                                                                                                                                                                    :      4.9908:      1.9100:      1.2460:      0.6640:      0.0731:     YES     : 330-55-2
+:[O-][N+](=O)c1cc(cc([N+]([O-])=O)c1N(CCCl)CCC)C(F)(F)F                                                                                                                                                                                                                                                                                                                                                        :     15.0201:      4.4700:      2.8140:      1.6560:      5.1241:     YES     : 33245-39-5
+:CC(C)(C)c1nnc(s1)N(C)C(=O)NC                                                                                                                                                                                                                                                                                                                                                                                  :      2.8850:      0.2000:      0.9167:     -0.7167:      4.0784:     YES     : 34014-18-1
+:N#CCCC(Br)(CBr)C#N                                                                                                                                                                                                                                                                                                                                                                                            :     17.3846:      2.1800:      3.1836:     -1.0036:      6.0546:     NO      : 35691-65-7
+:Clc1ccc(cc1)C(OCC#C)C(=O)NCCc2ccc(OCC#C)c(OC)c2                                                                                                                                                                                                                                                                                                                                                               :     16.0838:      1.9700:      2.9803:     -1.0103:      0.1388:     YES     : 374726-62-2
+:ClC(Cl)C(=O)N(CC=C)CC=C                                                                                                                                                                                                                                                                                                                                                                                       :      4.1353:      0.1700:      1.1122:     -0.9422:      1.0529:     YES     : 37764-25-3
+:CC(C)n1nc(OP(=S)(OC)OC)nc1Cl                                                                                                                                                                                                                                                                                                                                                                                  :     13.2417:      4.1800:      2.5359:      1.6441:      1.1127:     YES     : 42509-83-1
+:Clc1ccc(cc1)C(C(C)C)C(=O)OC(C#N)c3cccc(Oc2ccccc2)c3                                                                                                                                                                                                                                                                                                                                                           :     24.4292:      6.2100:      4.2850:      1.9250:      0.1507:     YES     : 51630-58-1
+:CC(=O)OCCCCCC\C=C/CC\C=C\CCCC                                                                                                                                                                                                                                                                                                                                                                                 :      9.0596:      0.4700:      1.8821:     -1.4121:      2.1069:     YES     : 53042-79-8
+:BrCC(=O)OCc1ccccc1                                                                                                                                                                                                                                                                                                                                                                                            :      4.9772:      3.2600:      1.2438:      2.0162:      2.0423:     YES     : 5437-45-6
+:CCOc2nc(nc(NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC)n2)NC                                                                                                                                                                                                                                                                                                                                                              :     11.0026:      3.9500:      2.1858:      1.7642:      1.1746:     YES     : 55283-68-6
+:Cc1cc(ccc1SC)OP(=S)(OC)OC                                                                                                                                                                                                                                                                                                                                                                                     :     12.7066:      2.5300:      2.4523:      0.0777:      2.0726:     YES     : 55-38-9
+:C\N=C=S                                                                                                                                                                                                                                                                                                                                                                                                       :      4.0365:      3.1500:      1.0968:      2.0532:      1.0318:     YES     : 556-61-6
+:CCOP(=S)(OCC)Oc1ccc2c(c1)OC(=O)C(Cl)=C2C                                                                                                                                                                                                                                                                                                                                                                      :     16.4322:      1.7900:      3.0347:     -1.2447:      1.1133:     YES     : 56-72-4
+:C[C@@H](N(C(=O)COC)c1c(C)cccc1C)C(=O)OC                                                                                                                                                                                                                                                                                                                                                                       :      7.1761:      0.3300:      1.5876:     -1.2576:      1.0772:     YES     : 57837-19-1
+:O=C1NC(C)=C(Cl)C(=O)N1C(C)(C)C                                                                                                                                                                                                                                                                                                                                                                                :     11.2720:      0.6700:      2.2280:     -1.5580:      0.0747:     YES     : 5902-51-2
+:CN1C=C(C(=O)C(=C1)c2cc(ccc2)C(F)(F)F)c3ccccc3                                                                                                                                                                                                                                                                                                                                                                 :     14.1809:      1.8100:      2.6828:     -0.8728:      0.1705:     YES     : 59756-60-4
+:O[C@@](c1ccccc1Cl)(c2cncnc2)c3ccc(Cl)cc3                                                                                                                                                                                                                                                                                                                                                                      :     11.3125:      2.0300:      2.2343:     -0.2043:      1.1365:     YES     : 60168-88-9
+:Clc2cccc(F)c2CN(CC)c1c(cc(cc1[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O                                                                                                                                                                                                                                                                                                                                               :     14.6234:      4.2400:      2.7519:      1.4881:      4.1681:     YES     : 62924-70-3
+:ClC=1SN(CCCCCCCC)C(=O)C=1Cl                                                                                                                                                                                                                                                                                                                                                                                   :      9.0417:      5.0200:      1.8793:      3.1407:      5.0629:     YES     : 64359-81-5
+:O=Cc1ccccc1C=O                                                                                                                                                                                                                                                                                                                                                                                                :      5.2073:      3.2700:      1.2798:      1.9902:      0.0435:     YES     : 643-79-8
+:Cl\C(Cl)=C/C3C(C(=O)OC(C#N)c2ccc(F)c(Oc1ccccc1)c2)C3(C)C                                                                                                                                                                                                                                                                                                                                                      :     32.9658:      6.1600:      5.6196:      0.5404:      4.1803:     YES     : 68359-37-5
+:Br/C(=C/c1ccccc1)[N+]([O-])=O                                                                                                                                                                                                                                                                                                                                                                                 :     11.8290:      3.9300:      2.3151:      1.6149:      7.0450:     NO      : 7166-19-0
+:O=C(OCC)NCCOc1ccc(cc1)Oc2ccccc2                                                                                                                                                                                                                                                                                                                                                                               :     10.7143:      2.6600:      2.1408:      0.5192:      0.0892:     YES     : 72490-01-8
+:O=S(=O)(NCCSP(=S)(OC(C)C)OC(C)C)c1ccccc1                                                                                                                                                                                                                                                                                                                                                                      :     19.0680:      2.5600:      3.4468:     -0.8868:      1.1114:     YES     : 741-58-2
+:O=P(O)(O)O                                                                                                                                                                                                                                                                                                                                                                                                    :     -1.1813:      0.0500:      0.2810:     -0.2310:      1.0268:     YES     : 7664-38-2
+:OC(Cn1cncn1)(c2ccccc2F)c3ccc(F)cc3                                                                                                                                                                                                                                                                                                                                                                            :      7.8276:      0.6900:      1.6895:     -0.9995:      2.1540:     YES     : 76674-21-0
+:OC(C(Cc1ccc(Cl)cc1)n2cncn2)C(C)(C)C                                                                                                                                                                                                                                                                                                                                                                           :      8.9511:      1.0200:      1.8651:     -0.8451:      0.1050:     YES     : 76738-62-0
+:Clc3ccc(/N=C(/SCc1ccc(Cl)cc1)Cn2cncn2)c(Cl)c3                                                                                                                                                                                                                                                                                                                                                                 :     15.6697:      1.3800:      2.9155:     -1.5355:      5.1607:     YES     : 87392-12-9
+:ClN1C(=O)N(Cl)C(=O)N(Cl)C1=O                                                                                                                                                                                                                                                                                                                                                                                  :      6.3060:      2.8000:      1.4516:      1.3484:      2.0857:     YES     : 87-90-1
+:OC(Cn1cncn1)(C(C)C2CC2)c3ccc(Cl)cc3                                                                                                                                                                                                                                                                                                                                                                           :     10.3332:      1.1900:      2.0812:     -0.8912:      1.1315:     YES     : 94361-06-5
+:Clc1cc(C)c(OCC(=O)O)cc1                                                                                                                                                                                                                                                                                                                                                                                       :      5.4568:      0.3500:      1.3188:     -0.9688:      0.0513:     YES     : 94-74-6
+:O=C1SC(=NN1CSP(=S)(OC)OC)OC                                                                                                                                                                                                                                                                                                                                                                                   :     13.4185:      4.4800:      2.5635:      1.9165:      3.0875:     YES     : 950-37-8
-:ClC(Cl)(Cl)[N+]([O-])=O                                                                                                                                                                                                                                                                                                                                                                                       :      9.6814:      4.5000:      1.9793:      2.5207:      3.0292:     YES     : 76-06-2
-:CCC(=O)O                                                                                                                                                                                                                                                                                                                                                                                                      :     -0.0430:      0.0400:      0.4590:     -0.4190:      0.0184:     YES     : 79-09-4
-:Cc1ccc2nc3SC(=O)Sc3nc2c1                                                                                                                                                                                                                                                                                                                                                                                      :      8.4282:      3.2600:      1.7834:      1.4766:      3.0994:     YES     : 2439-01-2
-:O=C1c2ccccc2SN1CCCC                                                                                                                                                                                                                                                                                                                                                                                           :      9.3040:      3.0900:      1.9203:      1.1697:      2.0626:     YES     : 4299-07-4
-:BrC(Br)(C#N)C(N)=O                                                                                                                                                                                                                                                                                                                                                                                            :      8.0380:      2.0200:      1.7224:      0.2976:      5.0498:     YES     : 10222-01-2
-:Clc3cc(ccc3NC(C(=O)OC(C#N)c2cccc(Oc1ccccc1)c2)C(C)C)C(F)(F)F                                                                                                                                                                                                                                                                                                                                                  :     24.1387:      5.7400:      4.2396:      1.5004:      1.2049:     YES     : 102851-06-9
-:O=C(OCc2cc(Cc1ccccc1)oc2)C3C(/C=C(\C)C)C3(C)C                                                                                                                                                                                                                                                                                                                                                                 :     21.2261:      5.6200:      3.7842:      1.8358:      7.1181:     NO      : 10453-86-8
-:Brc1ccc(cc1)c2ccc(cc2)C4Cc3ccccc3C(C4)C=5C(=O)c6ccccc6SC=5O                                                                                                                                                                                                                                                                                                                                                   :     22.8235:      4.0200:      4.0339:     -0.0139:     20.1443:     NO      : 104653-34-1
-:O=C1SSC(Cl)=C1Cl                                                                                                                                                                                                                                                                                                                                                                                              :      8.8500:      4.1300:      1.8493:      2.2807:      2.0501:     YES     : 1192-52-5
-:N#Cc2nc(Cl)c(c1ccc(C)cc1)n2S(=O)(=O)N(C)C                                                                                                                                                                                                                                                                                                                                                                     :     20.1656:      4.9900:      3.6184:      1.3716:      1.1427:     YES     : 120116-88-3
-:Clc1cc(Cl)ccc1OC(C)C(=O)O                                                                                                                                                                                                                                                                                                                                                                                     :      7.4392:      2.6700:      1.6288:      1.0412:      1.0525:     YES     : 120-36-5
-:CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC                                                                                                                                                                                                                                                                                                                                                                              :      8.6845:      3.2900:      1.8234:      1.4666:      1.0821:     YES     : 121-75-5
-:CC2(OC(=O)N(Nc1ccccc1)C2=O)c4ccc(Oc3ccccc3)cc4                                                                                                                                                                                                                                                                                                                                                                :     13.6836:      4.4900:      2.6050:      1.8850:      7.1446:     NO      : 131807-57-3
-:ClC(Cl)(Cl)SN2C(=O)c1ccccc1C2=O                                                                                                                                                                                                                                                                                                                                                                               :     16.2899:      4.3000:      3.0125:      1.2875:      4.0830:     YES     : 133-07-3
-:O=C(OCCC)c1cnc(cc1)C(=O)OCCC                                                                                                                                                                                                                                                                                                                                                                                  :      2.4983:      2.4000:      0.8563:      1.5437:      0.0753:     YES     : 136-45-8
-:O=C(Oc1cccc(c1)NC(=O)OC)Nc2cc(C)ccc2                                                                                                                                                                                                                                                                                                                                                                          :      8.5567:      2.3300:      1.8035:      0.5265:      0.1048:     YES     : 13684-63-4
-:O=C(OC)/C(=N\OC)c2ccccc2COc1ccccc1C                                                                                                                                                                                                                                                                                                                                                                           :     13.9621:      3.2200:      2.6485:      0.5715:      4.0998:     YES     : 143390-89-0
-:n1c3ccccc3nc1c2cscn2                                                                                                                                                                                                                                                                                                                                                                                          :      4.8434:      2.5600:      1.2229:      1.3371:      4.0929:     YES     : 148-79-8
-:COc1ccc(cc1NNC(=O)OC(C)C)c2ccccc2                                                                                                                                                                                                                                                                                                                                                                             :     13.3931:      2.6000:      2.5596:      0.0404:      1.0866:     YES     : 149877-41-8
-:Clc1cc(cc(Cl)c1C)C(=O)NC(C)(CC)C(=O)CCl                                                                                                                                                                                                                                                                                                                                                                       :     13.7625:      3.3300:      2.6173:      0.7127:      1.0885:     YES     : 156052-68-5
-:O=C1N(Cl)C(=O)N(Br)C1(C)C                                                                                                                                                                                                                                                                                                                                                                                     :      4.4627:      2.5100:      1.1634:      1.3466:      3.0644:     YES     : 16079-88-2
-:ClCCP(=O)(O)O                                                                                                                                                                                                                                                                                                                                                                                                 :      1.9163:      0.0800:      0.7653:     -0.6853:      2.0332:     YES     : 16672-87-0
-:Brc1cc(cc(Br)c1O)C#N                                                                                                                                                                                                                                                                                                                                                                                          :     12.7337:      2.1200:      2.4565:     -0.3365:      6.0494:     NO      : 1689-84-5
-:S=C3N=CNN3CC(O)(Cc1ccccc1Cl)C2(Cl)CC2                                                                                                                                                                                                                                                                                                                                                                         :     22.1330:      2.2700:      3.9260:     -1.6560:      3.1160:     YES     : 178928-70-6
-:O=S(N)(=O)c1cc(c(c(c1)[N+]([O-])=O)N(CCC)CCC)[N+]([O-])=O                                                                                                                                                                                                                                                                                                                                                     :     18.0226:      2.0300:      3.2834:     -1.2534:      4.1135:     YES     : 19044-88-3
-:Clc1cc(Cl)ccc1OCC(=O)OCC(CC)CCCC                                                                                                                                                                                                                                                                                                                                                                              :      9.8741:      0.5400:      2.0094:     -1.4694:      1.0706:     YES     : 1928-43-4
-:Cc1ccc(cc1)S(=O)(=O)C(I)I                                                                                                                                                                                                                                                                                                                                                                                     :     10.1852:      3.5100:      2.0581:      1.4519:      5.0614:     YES     : 20018-09-1
-:Cc1cc(cc(C)c1SC)OC(=O)NC                                                                                                                                                                                                                                                                                                                                                                                      :      7.7869:      1.6800:      1.6831:     -0.0031:      1.0629:     YES     : 2032-65-7
-:ClC1(C(Cl)=C(Cl)C(Cl)=C1Cl)C2(Cl)C(Cl)=C(Cl)C(Cl)=C2Cl                                                                                                                                                                                                                                                                                                                                                        :     23.9296:      3.9800:      4.2069:     -0.2269:      2.1312:     YES     : 2227-17-0
-:Cc1nc(nc(OC(=O)N(C)C)c1C)N(C)C                                                                                                                                                                                                                                                                                                                                                                                :      4.6520:      0.4800:      1.1930:     -0.7130:      0.1063:     YES     : 23103-98-2
-:C\C=C\C2C(C(=O)OCc1c(F)c(F)c(COC)c(F)c1F)C2(C)C                                                                                                                                                                                                                                                                                                                                                               :     12.3248:      5.4800:      2.3926:      3.0874:      1.1799:     YES     : 240494-70-6
-:Clc1cc(Cl)ccc1OCC(=O)OCCCCCC(C)C                                                                                                                                                                                                                                                                                                                                                                              :      9.8741:      1.1800:      2.0094:     -0.8294:      1.0706:     YES     : 25168-26-7
-:O=C(OC)C3(O)c1ccccc1c2ccc(Cl)cc23                                                                                                                                                                                                                                                                                                                                                                             :     15.4692:      1.9900:      2.8842:     -0.8942:      2.0859:     YES     : 2536-31-4
-:O=C1C=CSN1CCCCCCCC                                                                                                                                                                                                                                                                                                                                                                                            :      8.5726:      3.5100:      1.8059:      1.7041:      1.0604:     YES     : 26530-20-1
-:CSc2nc(NC1CC1)nc(NC(C)(C)C)n2                                                                                                                                                                                                                                                                                                                                                                                 :      9.0384:      2.4800:      1.8788:      0.6012:      1.1114:     YES     : 28159-98-0
-:O=C(OCc2cc(Cc1ccccc1)oc2)[C@@H]3[C@@H](/C=C(\C)C)C3(C)C                                                                                                                                                                                                                                                                                                                                                       :     17.3914:      5.7400:      3.1847:      2.5553:     11.1066:     NO      : 28434-01-7
-:Clc1cc(Cl)c(Cl)nc1OP(=S)(OCC)OCC                                                                                                                                                                                                                                                                                                                                                                              :     15.8693:      4.1100:      2.9467:      1.1633:      2.0962:     YES     : 2921-88-2
-:O=C(C)NP(=O)(OC)SC                                                                                                                                                                                                                                                                                                                                                                                            :      4.8736:     -0.6000:      1.2276:     -1.8276:      1.0513:     YES     : 30560-19-1
-:CCCOP(=S)(OP(=S)(OCCC)OCCC)OCCC                                                                                                                                                                                                                                                                                                                                                                               :     13.1038:      3.5700:      2.5144:      1.0556:      2.0941:     YES     : 3244-90-4
-:COP(=S)(OC)Oc1ccc(cc1)Sc2ccc(cc2)OP(=S)(OC)OC                                                                                                                                                                                                                                                                                                                                                                 :     21.9749:      1.6900:      3.9013:     -2.2113:      3.1389:     YES     : 3383-96-8
-:Clc2ccc(NC(=O)NC(=O)c1c(F)cccc1F)cc2                                                                                                                                                                                                                                                                                                                                                                          :      7.0740:      0.3500:      1.5717:     -1.2217:      1.1247:     YES     : 35367-38-5
-:Clc1ccc(cc1)C(c2ccccc2)C(=O)C4C(=O)c3ccccc3C4=O                                                                                                                                                                                                                                                                                                                                                               :     17.5061:      2.9200:      3.2026:     -0.2826:      6.1272:     NO      : 3691-35-8
-:Brc1cc(cc(Br)c1OC(=O)CCC)C#N                                                                                                                                                                                                                                                                                                                                                                                  :     14.7964:      4.0800:      2.7790:      1.3010:      6.0667:     NO      : 3861-41-4
-:O=C(Oc1c(cc(cc1[N+]([O-])=O)[N+]([O-])=O)C(C)CCCCCC)\C=C\C                                                                                                                                                                                                                                                                                                                                                    :     17.8994:      4.2000:      3.2641:      0.9359:      5.1155:     YES     : 39300-45-3
-:Brc1cc(Cl)c(OP(=O)(OCC)SCCC)cc1                                                                                                                                                                                                                                                                                                                                                                               :     13.2442:      4.1700:      2.5363:      1.6337:      3.0790:     YES     : 41198-08-7
-:O=C1OCC(CC)O1                                                                                                                                                                                                                                                                                                                                                                                                 :      1.7146:     -0.6000:      0.7338:     -1.3338:      2.0256:     YES     : 4437-85-8
-:OC3C(C)=CC4C(=O)OC1CC(OC2(C1)CCC(C)C(CC)O2)CC=C(C)CC(C)C=CC=C5COC3C45O                                                                                                                                                                                                                                                                                                                                        :     20.4519:      5.0800:      3.6632:      1.4168:     12.1497:     NO      : 51596-11-3
-:[O-][N+](=O)C(Br)(CO)CO                                                                                                                                                                                                                                                                                                                                                                                       :      1.4708:      1.0000:      0.6956:      0.3044:      5.0206:     YES     : 52-51-7
-:S=C1SCN(C)CN1C                                                                                                                                                                                                                                                                                                                                                                                                :      7.4211:      1.0000:      1.6259:     -0.6259:      1.0511:     YES     : 533-74-4
-:O=C(NCCCC)OCC#CI                                                                                                                                                                                                                                                                                                                                                                                              :      3.1623:      3.5900:      0.9601:      2.6299:      2.0494:     YES     : 55406-53-6
-:Clc1cc(Cl)c(Cl)nc1OP(=S)(OC)OC                                                                                                                                                                                                                                                                                                                                                                                :     15.1391:      4.4100:      2.8326:      1.5774:      2.0905:     YES     : 5598-13-0
-:O=[N+]([O-])\C=C1\NCCCS1                                                                                                                                                                                                                                                                                                                                                                                      :      6.5055:      0.1400:      1.4828:     -1.3428:      6.0554:     NO      : 58842-20-9
-:CN(SN(C)C(=O)O\N=C(\C)SC)C(=O)O\N=C(\C)SC                                                                                                                                                                                                                                                                                                                                                                     :      9.3467:      2.0100:      1.9270:      0.0830:      7.1343:     NO      : 59669-26-0
-:COP(=O)(OC)O\C=C(\Cl)Cl                                                                                                                                                                                                                                                                                                                                                                                       :      4.6701:      3.3400:      1.1958:      2.1442:      4.0645:     YES     : 62-73-7
-:BrC(Br)(Br)[C@@H](Br)[C@H]3[C@@H](C(=O)O[C@H](C#N)c2cccc(Oc1ccccc1)c2)C3(C)C                                                                                                                                                                                                                                                                                                                                  :     26.4029:      5.6200:      4.5935:      1.0265:     18.1219:     NO      : 66841-25-6
-:FC(F)(F)c2cc(Cl)ccc2\N=C(/COCCC)n1ccnc1                                                                                                                                                                                                                                                                                                                                                                       :     13.3222:      2.7800:      2.5485:      0.2315:      5.1543:     YES     : 68694-11-1
-:Clc3cc(ccc3NC(C(=O)OC(C#N)c2cccc(Oc1ccccc1)c2)C(C)C)C(F)(F)F                                                                                                                                                                                                                                                                                                                                                  :     24.1387:      5.2400:      4.2396:      1.0004:      1.2049:     YES     : 69409-94-5
-: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~:     28.8297:      5.3800:      4.9730:      0.4070:     99.2965:     NO      : 71751-41-2
-:O=C2CN(CC#C)C(=O)N2COC(=O)C1C(/C=C(\C)C)C1(C)C                                                                                                                                                                                                                                                                                                                                                                :     12.5296:      3.9000:      2.4246:      1.4754:      4.1333:     YES     : 72963-72-5
-:CCC\C(NOCC)=C1/C(=O)CC(CC(C)SCC)CC1=O                                                                                                                                                                                                                                                                                                                                                                         :     13.2560:      0.2800:      2.5382:     -2.2582:      4.1025:     YES     : 74051-80-2
-:C\C(C)=C/C3C(C(=O)OCN2C(=O)C=1CCCCC=1C2=O)C3(C)C                                                                                                                                                                                                                                                                                                                                                              :     20.7789:      4.9500:      3.7143:      1.2357:      7.1355:     NO      : 7696-12-0
-:CCC12COCN2COC1                                                                                                                                                                                                                                                                                                                                                                                                :      3.7593:     -0.1900:      1.0534:     -1.2434:      2.0403:     YES     : 7747-35-5
-:CCOc1ccc(cc1)C(C)(C)COCc3cc(Oc2ccccc2)ccc3                                                                                                                                                                                                                                                                                                                                                                    :     21.2960:      5.0600:      3.7951:      1.2649:      0.1209:     YES     : 80844-07-1
-:C[C@@]1(N=C(NC1=O)c2ncc(CC)cc2C(=O)O)C(C)C                                                                                                                                                                                                                                                                                                                                                                    :      3.1714:     -0.0800:      0.9615:     -1.0415:      2.1095:     YES     : 81335-77-5
-:C=C(C)[C@@H]2Oc3ccc1C(=O)[C@H]4c5cc(OC)c(OC)cc5OC[C@H]4Oc1c3C2                                                                                                                                                                                                                                                                                                                                                :     18.2952:      5.1500:      3.3260:      1.8240:     16.1192:     NO      : 83-79-4
-:Cc1cc(C)nn1CO                                                                                                                                                                                                                                                                                                                                                                                                 :      7.0660:      0.0100:      1.5704:     -1.5604:      1.0498:     YES     : 85264-33-1
-:O=C(Nc1nc(cc(OC(F)F)n1)OC(F)F)NS(=O)(=O)c2ccccc2C(=O)OC                                                                                                                                                                                                                                                                                                                                                       :      6.1856:      0.3500:      1.4328:     -1.0828:      1.2284:     YES     : 86209-51-0
-:O=C(O)Cc2cccc1ccccc12                                                                                                                                                                                                                                                                                                                                                                                         :      6.8374:      0.8200:      1.5347:     -0.7147:      1.0561:     YES     : 86-87-3
-:Clc1c(O)c(Cl)c(Cl)c(Cl)c1Cl                                                                                                                                                                                                                                                                                                                                                                                   :     13.0965:      3.5500:      2.5132:      1.0368:      0.0674:     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                                                                                                                                                                                                                                                                                                                                     :     27.5073:      6.2700:      4.7662:      1.5038:      8.1927:     NO      : 91465-08-6
-:S=P(Sc1ccccc1)(CC)OCC                                                                                                                                                                                                                                                                                                                                                                                         :     12.4994:      3.6900:      2.4199:      1.2701:      2.0602:     YES     : 944-22-9
-:Clc1cc(Cl)ccc1OCC(=O)O                                                                                                                                                                                                                                                                                                                                                                                        :      6.5269:     -0.2100:      1.4861:     -1.6961:      1.0510:     YES     : 94-75-7
-:Clc1cc(Cl)ccc1OCC(=O)OCCCC                                                                                                                                                                                                                                                                                                                                                                                    :      7.8664:      2.8400:      1.6955:      1.1445:      1.0607:     YES     : 94-80-4
-:O=C(OCC)C1CC(=O)/C(C(=O)C1)=C(/O)C2CC2                                                                                                                                                                                                                                                                                                                                                                        :      9.7383:      0.5800:      1.9882:     -1.4082:      4.0962:     YES     : 95266-40-3
-:CC[C@H](C)SP(=O)(S[C@@H](C)CC)OCC                                                                                                                                                                                                                                                                                                                                                                             :      9.7731:      3.3100:      1.9936:      1.3164:      3.0583:     YES     : 95465-99-9
-:CC(C)(C)N2N=CC(SCc1ccc(cc1)C(C)(C)C)=C(Cl)C2=O                                                                                                                                                                                                                                                                                                                                                                :     20.8827:      5.2000:      3.7305:      1.4695:      3.1044:     YES     : 96489-71-3
-:CC(CC)SP(=O)(OCC)N1CCSC1=O                                                                                                                                                                                                                                                                                                                                                                                    :     12.2246:      0.4100:      2.3769:     -1.9669:      2.0823:     YES     : 98886-44-3
#:CCCc1cc2OCOc2cc1COCCOCCOCCCC                                                                                                                                                                                                                                                                                                                                                                                  :      9.1169:      1.7400:      1.8910:     -0.1510:      1.0760:     YES     : 51-03-6
#:Clc1cc(NC(=O)OC(C)C)ccc1                                                                                                                                                                                                                                                                                                                                                                                      :      5.4376:      1.5700:      1.3158:      0.2542:      0.0556:     YES     : 101-21-3
#:O=C4C=1CCCCC=1C(=O)N4c2cc3c(cc2F)OCC(=O)N3CC#C                                                                                                                                                                                                                                                                                                                                                                :     14.6648:      2.1900:      2.7584:     -0.5684:     10.1539:     NO      : 103361-09-7
#:O=C(OCC#C)[C@@H](C)Oc1ccc(cc1)Oc2ncc(Cl)cc2F                                                                                                                                                                                                                                                                                                                                                                  :     16.4994:      2.9500:      3.0452:     -0.0952:      2.1207:     YES     : 105512-06-9
#:CC(C)(C)c1nc(SCC(=O)OCC)n(n1)C(=O)N(C)C                                                                                                                                                                                                                                                                                                                                                                       :     16.7099:      2.7700:      3.0781:     -0.3081:      0.1257:     YES     : 112143-82-5
#:FC(F)C(F)(F)OCC(Cn1cncn1)c2ccc(Cl)cc2Cl                                                                                                                                                                                                                                                                                                                                                                       :      5.1096:      1.9800:      1.2645:      0.7155:      3.1649:     YES     : 112281-77-3
#:CCC(CCCC)CN2C(=O)[C@@H]3[C@H]1C[C@H](C=C1)[C@@H]3C2=O                                                                                                                                                                                                                                                                                                                                                         :     12.8867:      3.2100:      2.4804:      0.7296:      9.0805:     NO      : 113-48-4
#:CC(C)Oc1ccccc1OC(=O)NC                                                                                                                                                                                                                                                                                                                                                                                        :      6.4797:      1.7500:      1.4787:      0.2713:      1.0563:     YES     : 114-26-1
#:Clc3ccc(CCC(Cn1cncn1)(C#N)c2ccccc2)cc3                                                                                                                                                                                                                                                                                                                                                                        :     15.6278:      2.3500:      2.9090:     -0.5590:      1.1606:     YES     : 114369-43-6
#:OC(c1ccc(Cl)cc1)(c2ccc(Cl)cc2)C(Cl)(Cl)Cl                                                                                                                                                                                                                                                                                                                                                                     :     20.7119:      3.4800:      3.7038:     -0.2238:      0.0980:     YES     : 115-32-2
#:Clc1ccc(cc1)Oc2ccc(c(Cl)c2)[C@@]4(Cn3ncnc3)OC[C@@H](C)O4                                                                                                                                                                                                                                                                                                                                                      :     10.9825:      2.5800:      2.1827:      0.3973:     11.1310:     NO      : 119446-68-3
#:Oc2ccc(Cl)cc2Cc1ccccc1                                                                                                                                                                                                                                                                                                                                                                                        :     12.9227:      2.4800:      2.4860:     -0.0060:      0.0690:     YES     : 120-32-1
#:c1ccccc1Nc2ccccc2                                                                                                                                                                                                                                                                                                                                                                                             :      9.5090:      1.8900:      1.9523:     -0.0623:      0.0578:     YES     : 122-39-4
#:Fc1ccc(cc1)Oc2ccnc3cc(Cl)cc(Cl)c23                                                                                                                                                                                                                                                                                                                                                                            :     15.8247:      3.0600:      2.9397:      0.1203:      2.1185:     YES     : 124495-18-7
#:Clc1ccc(cc1)CC3CCC(C(C)C)C3(O)Cn2cncn2                                                                                                                                                                                                                                                                                                                                                                        :     12.0480:      2.3400:      2.3493:     -0.0093:      2.1182:     YES     : 125225-28-7
#:O=C(Nc1ccc(O)c(Cl)c1Cl)C2(C)CCCCC2                                                                                                                                                                                                                                                                                                                                                                            :     11.8275:      2.3500:      2.3148:      0.0352:      0.0969:     YES     : 126833-17-8
#:O=C(OCC)C(Cl)Cc1cc(c(F)cc1Cl)N2N=C(C)N(C2=O)C(F)F                                                                                                                                                                                                                                                                                                                                                             :     11.1969:      2.4100:      2.2162:      0.1938:      3.1600:     YES     : 128639-02-1
#:O=C(SC)c1cccc2nnsc12                                                                                                                                                                                                                                                                                                                                                                                          :      7.5984:      2.3800:      1.6536:      0.7264:      5.0578:     YES     : 135158-54-2
#:O=C(OCC)C2(C)CC(=NN2c1ccc(Cl)cc1Cl)C(=O)OCC                                                                                                                                                                                                                                                                                                                                                                   :     12.9147:      1.9500:      2.4848:     -0.5348:      2.1067:     YES     : 135590-91-9
#:O=C(COc1nnc(s1)C(F)(F)F)N(c2ccc(F)cc2)C(C)C                                                                                                                                                                                                                                                                                                                                                                   :      6.3821:      2.0200:      1.4635:      0.5565:      4.1680:     YES     : 142459-58-3
#:CNC(=O)Oc1cccc2CC(C)(C)Oc12                                                                                                                                                                                                                                                                                                                                                                                   :     11.8022:      2.7200:      2.3109:      0.4091:      1.0716:     YES     : 1563-66-2
#:ClCC(=O)N(COC)c1c(cccc1CC)CC                                                                                                                                                                                                                                                                                                                                                                                  :      8.9393:      2.1800:      1.8633:      0.3167:      1.0704:     YES     : 15972-60-8
#:COc1nc(NC(C)C)nc(NC(C)C)n1                                                                                                                                                                                                                                                                                                                                                                                    :      9.2443:      1.0500:      1.9110:     -0.8610:      0.1005:     YES     : 1610-18-0
#:Cc1csc(C)c1N(C(C)COC)C(=O)CCl                                                                                                                                                                                                                                                                                                                                                                                 :     10.1145:      1.6400:      2.0470:     -0.4070:      4.0583:     YES     : 163515-14-8
#:CCOC(=O)C=1CC(ON=1)(c2ccccc2)c3ccccc3                                                                                                                                                                                                                                                                                                                                                                         :     12.5237:      2.9400:      2.4237:      0.5163:      3.1080:     YES     : 163520-33-0
#:FC(F)(F)Oc1ccc(cc1)N(C(=O)OC)C(=O)N2N=C3c4ccc(Cl)cc4CC3(OC2)C(=O)OC                                                                                                                                                                                                                                                                                                                                           :     18.7826:      2.9100:      3.4022:     -0.4922:     10.2052:     NO      : 173584-44-6
#:Cl\C(Cl)=C\COc2cc(Cl)c(OCCCOc1ccc(cn1)C(F)(F)F)c(Cl)c2                                                                                                                                                                                                                                                                                                                                                        :     21.2647:      2.9900:      3.7902:     -0.8002:      1.2071:     YES     : 179101-81-6
#:O=C(Nc1ccsc1C(C)CC(C)C)c2cn(C)nc2C(F)(F)F                                                                                                                                                                                                                                                                                                                                                                     :     12.6083:      2.9700:      2.4369:      0.5331:      3.1545:     YES     : 183675-82-3
#:CC(C)N(CCC(=O)OCC)SN(C)C(=O)Oc1cccc2CC(C)(C)Oc12                                                                                                                                                                                                                                                                                                                                                              :     16.1157:      3.6200:      2.9852:      0.6348:      2.1218:     YES     : 1861-40-1
#:Clc1nc(NCC)nc(NC(C)C)n1                                                                                                                                                                                                                                                                                                                                                                                       :      6.2636:      1.6100:      1.4450:      0.1650:      0.0959:     YES     : 1912-24-9
#:O=C(SCCC)N(CCC)CCC                                                                                                                                                                                                                                                                                                                                                                                            :      4.9546:      1.7600:      1.2403:      0.5197:      0.0494:     YES     : 1929-77-7
#:O=C(Nc1cc(ccc1)C(F)(F)F)N(C)C                                                                                                                                                                                                                                                                                                                                                                                 :      4.2724:      0.9500:      1.1337:     -0.1837:      0.1138:     YES     : 2164-17-2
#:Cl/C(Cl)=C(/Cl)CSC(=O)N(C(C)C)C(C)C                                                                                                                                                                                                                                                                                                                                                                           :     13.8514:      2.4000:      2.6312:     -0.2312:      4.0739:     YES     : 2303-17-5
#:S=C(Nc1ccccc1NC(=S)NC(=O)OC)NC(=O)OC                                                                                                                                                                                                                                                                                                                                                                          :      8.5054:      1.4900:      1.7954:     -0.3054:      0.1203:     YES     : 23564-05-8
#:S=P(Oc1ccccc1C(=O)OC(C)C)(NC(C)C)OCC                                                                                                                                                                                                                                                                                                                                                                          :     13.3551:      2.2800:      2.5536:     -0.2736:      1.0951:     YES     : 25311-71-1
#:ClC(Cl)(Cl)c1nc(OCC)sn1                                                                                                                                                                                                                                                                                                                                                                                       :      7.7079:      2.5100:      1.6708:      0.8392:      4.0685:     YES     : 2593-15-9
#:O=C2NSc1ccccc12                                                                                                                                                                                                                                                                                                                                                                                               :      7.6686:      1.9800:      1.6646:      0.3154:      4.0399:     YES     : 2634-33-5
#:CC2CCOB(OC(C)CCOB1OCCC(C)O1)O2                                                                                                                                                                                                                                                                                                                                                                                :      2.5755:      0.6100:      0.8684:     -0.2584:      9.0479:     NO      : 2665-13-6
#:FC(F)(F)c1cc(ccc1)N2N=CC(NC)=C(Cl)C2=O                                                                                                                                                                                                                                                                                                                                                                        :     10.6735:      1.5700:      2.1344:     -0.5644:      4.1272:     YES     : 27314-13-2
#:Clc1ccc(CSC(=O)N(CC)CC)cc1                                                                                                                                                                                                                                                                                                                                                                                    :      9.7345:      2.3500:      1.9876:      0.3624:      0.0672:     YES     : 28249-77-6
#:CC(C)(C)CC(=O)OC2=C(C(=O)OC12CCCC1)c3c(C)cc(C)cc3C                                                                                                                                                                                                                                                                                                                                                            :     18.5521:      4.3400:      3.3661:      0.9739:      2.1281:     YES     : 283594-90-1
#:ClC(Cl)C(Cl)(Cl)SN1C(=O)[C@H]2CC=CC[C@H]2C1=O                                                                                                                                                                                                                                                                                                                                                                 :     16.7391:      2.8400:      3.0827:     -0.2427:      5.0973:     YES     : 2939-80-2
#:O=C(Oc1cc(C)c(c(C)c1)N(C)C)NC                                                                                                                                                                                                                                                                                                                                                                                 :      8.3023:      1.2000:      1.7637:     -0.5637:      0.0722:     YES     : 315-18-4
#:Cc1cc(OP(=S)(OCC)OCC)nc(n1)C(C)C                                                                                                                                                                                                                                                                                                                                                                              :     15.5430:      2.8800:      2.8957:     -0.0157:      1.1041:     YES     : 333-41-5
#:[O-][N+](=O)c1cc(cc([N+]([O-])=O)c1NC(C)CC)C(C)(C)C                                                                                                                                                                                                                                                                                                                                                           :     16.7215:      2.9000:      3.0799:     -0.1799:      4.0729:     YES     : 33629-47-9
#:OCCSCCCCCCCC                                                                                                                                                                                                                                                                                                                                                                                                  :      5.2494:      1.8200:      1.2864:      0.5336:      0.0326:     YES     : 3547-33-9
#:Clc2ccc(C(OCC=C)Cn1ccnc1)c(Cl)c2                                                                                                                                                                                                                                                                                                                                                                              :      6.4945:      2.1700:      1.4811:      0.6889:      1.0963:     YES     : 35554-44-0
#:CCOP(=S)(OCC)OP(=S)(OCC)OCC                                                                                                                                                                                                                                                                                                                                                                                   :     11.6433:      2.5100:      2.2860:      0.2240:      2.0829:     YES     : 3689-24-5
#:ClCC(=O)N(CC(=O)OCC)c1c(cccc1CC)CC                                                                                                                                                                                                                                                                                                                                                                            :      9.2381:      2.0400:      1.9100:      0.1300:      1.0868:     YES     : 38727-55-8
#:CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n2cncn2                                                                                                                                                                                                                                                                                                                                                                          :     10.8250:      1.8600:      2.1581:     -0.2981:      0.1123:     YES     : 43121-43-3
#:C/C(C)=C\CCC(\C)=C\CCC(\C)=C\CO                                                                                                                                                                                                                                                                                                                                                                               :     12.4983:      2.0900:      2.4197:     -0.3297:      4.1184:     YES     : 4602-84-0
#:Clc2cc(Cl)ccc2Oc1ccc(OC(C)C(=O)OC)cc1                                                                                                                                                                                                                                                                                                                                                                         :     13.2589:      2.2800:      2.5386:     -0.2586:      1.0887:     YES     : 51338-27-3
#:OC(C(Cl)(Cl)Cl)P(=O)(OC)OC                                                                                                                                                                                                                                                                                                                                                                                    :      9.6920:      2.1600:      1.9810:      0.1790:      0.0627:     YES     : 52-68-6
#:Cl\C=C/CCl                                                                                                                                                                                                                                                                                                                                                                                                    :      4.9443:      1.4500:      1.2387:      0.2113:      4.0262:     YES     : 542-75-6
#:Brc1ccc(cc1)c2ccc(cc2)C4Cc3ccccc3C(C4)C5=C(O)c6ccccc6OC5=O                                                                                                                                                                                                                                                                                                                                                    :     19.6409:      4.3200:      3.5364:      0.7836:     20.1361:     NO      : 56073-10-0
#:S=P(SCSP(=S)(OCC)OCC)(OCC)OCC                                                                                                                                                                                                                                                                                                                                                                                 :     15.8460:      2.8900:      2.9431:     -0.0531:      2.0916:     YES     : 563-12-2
#:Clc1ccc(c(Cl)c1)C3(Cn2ncnc2)OCC(CCC)O3                                                                                                                                                                                                                                                                                                                                                                        :      8.4042:      2.6000:      1.7796:      0.8204:      3.1171:     YES     : 60207-90-1
#:N#CSCSC#N                                                                                                                                                                                                                                                                                                                                                                                                     :     18.7507:      2.7300:      3.3972:     -0.6672:      0.0574:     YES     : 6317-18-6
#:Clc1cc(Cl)c(Cl)nc1OCC(=O)OCCOCCCC                                                                                                                                                                                                                                                                                                                                                                             :     10.6608:      2.7400:      2.1324:      0.6076:      1.0869:     YES     : 64700-56-7
#:CC(C)Oc1cccc(c1)NC(=O)c2ccccc2C(F)(F)F                                                                                                                                                                                                                                                                                                                                                                        :     11.0926:      1.7800:      2.1999:     -0.4199:      0.1355:     YES     : 66332-96-5
#:CC3(C)CN/C(=N\N=C(/C=C/c1ccc(cc1)C(F)(F)F)\C=C\c2ccc(cc2)C(F)(F)F)NC3                                                                                                                                                                                                                                                                                                                                         :     24.7003:      3.4900:      4.3274:     -0.8374:     11.2747:     NO      : 67485-29-4
#:CC2CN(CC(C)Cc1ccc(cc1)C(C)(C)C)CC(C)O2                                                                                                                                                                                                                                                                                                                                                                        :     13.2744:      1.9400:      2.5410:     -0.6010:      1.0795:     YES     : 67564-91-4
#:Cl\C(=C/C3C(C(=O)OC(C#N)c2cccc(Oc1ccccc1)c2)C3(C)C)C(F)(F)F                                                                                                                                                                                                                                                                                                                                                   :     32.1171:      5.9200:      5.4869:      0.4331:      4.2040:     YES     : 68085-85-8
#:Clc2cc(NC(=O)Nc1ccccc1)ccn2                                                                                                                                                                                                                                                                                                                                                                                   :      3.4635:      1.4300:      1.0072:      0.4228:      0.0939:     YES     : 68157-60-8
#:C/C(C)=C\CCC(\C)=C\CCC(C)(O)C=C                                                                                                                                                                                                                                                                                                                                                                               :     11.0887:      2.0900:      2.1993:     -0.1093:      3.0936:     YES     : 7212-44-4
#:CCCN(CCC)C(=O)SCC                                                                                                                                                                                                                                                                                                                                                                                             :      4.4980:      0.9800:      1.1689:     -0.1889:      0.0474:     YES     : 759-94-4
#:CCCCSP(=O)(SCCCC)SCCCC                                                                                                                                                                                                                                                                                                                                                                                        :     13.6755:      2.2700:      2.6037:     -0.3337:      1.0721:     YES     : 78-48-8
#:[O-][N+](=O)c2cc(c(Cl)c(c2Nc1ncc(cc1Cl)C(F)(F)F)[N+]([O-])=O)C(F)(F)F                                                                                                                                                                                                                                                                                                                                         :     16.2033:      3.6300:      2.9989:      0.6311:      5.2219:     YES     : 79622-59-6
#:CN2SC=1CCCC=1C2=O                                                                                                                                                                                                                                                                                                                                                                                             :      6.9865:      2.2400:      1.5580:      0.6820:      5.0506:     YES     : 82633-79-2
#:Clc1c(c(Cl)c(Cl)c(Cl)c1Cl)[N+]([O-])=O                                                                                                                                                                                                                                                                                                                                                                        :     18.1717:      2.9700:      3.3067:     -0.3367:      2.0749:     YES     : 82-68-8
#:O=C(OC)c1nc(nc(N)c1Cl)C2CC2                                                                                                                                                                                                                                                                                                                                                                                   :      7.9868:      1.2100:      1.7144:     -0.5044:      0.1039:     YES     : 858954-83-3
#:Clc1cc(Cl)ccc1O[C@H](C)C(=O)OCC(CC)CCCC                                                                                                                                                                                                                                                                                                                                                                       :      9.9045:      1.6400:      2.0142:     -0.3742:      2.0717:     YES     : 865363-39-9
#:Cc1csc(C)c1N(C(=O)CCl)[C@@H](C)COC                                                                                                                                                                                                                                                                                                                                                                            :     11.0586:      2.0300:      2.1946:     -0.1646:      5.0586:     YES     : 87674-68-8
#:Oc1cc(C)c(Cl)c(C)c1                                                                                                                                                                                                                                                                                                                                                                                           :     12.2010:      2.3100:      2.3732:     -0.0632:      0.0442:     YES     : 88-04-0
#:Oc2ccccc2c1ccccc1                                                                                                                                                                                                                                                                                                                                                                                             :      9.7441:      1.6300:      1.9891:     -0.3591:      0.0529:     YES     : 90-43-7
#:c1cccc2ccccc12                                                                                                                                                                                                                                                                                                                                                                                                :      7.7013:      1.8100:      1.6697:      0.1403:      1.0388:     YES     : 91-20-3
#:CC(C)(C)c1ncc(OP(=S)(OCC)OC(C)C)cn1                                                                                                                                                                                                                                                                                                                                                                           :     11.4223:      2.1600:      2.2515:     -0.0915:      1.1081:     YES     : 96182-53-5
#:FC(F)(F)c1nc(c(c(CC(C)C)c1C(=O)SC)C(=O)SC)C(F)F                                                                                                                                                                                                                                                                                                                                                               :     15.4314:      2.9400:      2.8782:      0.0618:      1.1750:     YES     : 97886-45-8
