This file contains experimental and calculated values of the endpoint for visible sets



SMILES is used in the model

Data from SMILES-file (#TrainingSet.txt)
Threshold=5
The number of active SMILES attributes (ASA) =61

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 = 101.20

Intercept (c0) and slope (c1) calculated for each set individually:
Training set   : c0=   0.18180 c1=   0.25804
InvTraining set: c0=   0.64618 c1=   0.24147
Calibration set: c0=   0.81841 c1=   0.18230

Slope and intesept calculated with training set give the model:

Endpoint =   0.1818035 ( 0.0408931) +    0.2580427 ( 0.0043145) * 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
                                 :  0.4395:  0.4581:  0.6957
                                1:  0.0055:  0.0027:  0.0095
                                2:  0.0052:  0.0021:  0.0016
                                3:  0.0021:  0.0112:  0.0373
                                4:  0.0002:  0.0002:  0.0042
                                5:  0.0044:  0.0065:  0.0001
                                6:  0.0014:  0.0832:  0.0350
                                7:  0.0060:  0.0886:  0.0131
                                8:  0.0075:  0.0660:  0.0039
                                9:  0.0002:  0.0059:  0.0418
                               10:  0.0311:  0.0026:  0.0007
Rr2, i.e. average randomized R   :  0.0064:  0.0269:  0.0147
   CRp2=R*sqrt(R2-Rr2) [1]       :  0.4364:  0.4444:  0.6883:

 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          =    0.6957
r02         =    0.6956
rr02        =    0.5978
(r2-r02)/r2 =    0.0002 should be < 0.1 [1]
(r2-rr02)/r2=    0.1407 should be < 0.1 [1]
k           =    0.9963 should be 0.85 <  k < 1.15 [1]
kk          =    0.9443 should be 0.85 < kk < 1.15 [1]
Rm2(test)   =    0.6883 should be > 0.5 [2]

n           =      78
r2          =    0.6957
r02         =    0.5978
rr02        =    0.6956
(r2-r02)/r2 =    0.1407 should be < 0.1 [1]
(r2-rr02)/r2=    0.0002 should be < 0.1 [1]
k           =    0.9443 should be 0.85 <  k < 1.15 [1]
kk          =    0.9963 should be 0.85 < kk < 1.15 [1]
R*m2(test)  =    0.4780 should be > 0.5 [2]

Average Rm2 = 0.5832 should be larger 0.5 [3]
Delta Rm2 = 0.2103 should be lower 0.2 [3]
$$$
        :  n :  R2   :  CCC  :  IIC  :  CII  :  Q2   : CCCP  :  Q2F1 :  Q2F2 :  Q2F3 : <Rm2> :  RMSE  :    MAE :  F     
       A:  79: 0.4395: 0.6107: 0.6464: 0.7441: 0.4060: 0.0517:       :       :       :       :    1.22:    1.08:       60
       P:  77: 0.4581: 0.6292: 0.5465: 0.7413: 0.4292: 0.0928:       :       :       :       :    1.41:    1.24:       63
       C:  78: 0.6957: 0.8227: 0.7408: 0.8267: 0.6745: 0.5301: 0.5804: 0.5755: 0.8671: 0.5832:   0.638:   0.507:      174

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 ] =       5.3421
 AD = Applicability domain

 :SMILES                                                                                                                                                                                                                                                                                                                                                                                                        :   DCW(5,15):        Expr:        Calc:   Expr-Calc:DefectSMILES:     AD      : ID 
+:CN(C)C=O                                                                                                                                                                                                                                                                                                                                                                                                      :     -0.7634:     -1.9900:     -0.0152:     -1.9748:      0.0146:     YES     : 68-12-2
+:Clc1cc(Cl)ccc1OCC(=O)OC(C)C                                                                                                                                                                                                                                                                                                                                                                                   :      6.0957:      2.5800:      1.7548:      0.8252:      1.0541:     YES     : 94-11-1
+:O=S(=O)(NC(=O)Nc1nc(OC)cc(OC)n1)c2ncccc2C(F)(F)F                                                                                                                                                                                                                                                                                                                                                              :      5.8719:      0.5500:      1.6970:     -1.1470:      0.1806:     YES     : 104040-78-0
+:O=C(OC)Nc1nc2ccccc2n1                                                                                                                                                                                                                                                                                                                                                                                         :      0.5442:      2.1600:      0.3222:      1.8378:      0.0831:     YES     : 10605-21-7
+:O=C(\C=C(/c1ccc(Cl)cc1)c2ccc(OC)c(OC)c2)N3CCOCC3                                                                                                                                                                                                                                                                                                                                                              :     12.7702:      1.8000:      3.4771:     -1.6771:      4.1276:     YES     : 110488-70-5
+:CC(=O)CCCCCCCCC                                                                                                                                                                                                                                                                                                                                                                                               :      2.3111:      1.7500:      0.7782:      0.9718:      0.0193:     YES     : 112-12-9
+:CCC(CCCC)CN2C(=O)[C@@H]3[C@H]1C[C@H](C=C1)[C@@H]3C2=O                                                                                                                                                                                                                                                                                                                                                         :      7.9900:      3.2100:      2.2436:      0.9664:      9.0703:     NO      : 113-48-4
+:CC(C)Oc1ccccc1OC(=O)NC                                                                                                                                                                                                                                                                                                                                                                                        :      5.0747:      1.7500:      1.4913:      0.2587:      1.0496:     YES     : 114-26-1
+:CC(C)(\C=N\OC(=O)NC)SC                                                                                                                                                                                                                                                                                                                                                                                        :      3.8478:      2.5300:      1.1747:      1.3553:      3.0497:     YES     : 116-06-3
+:O=C(OC)CSc3cc(/N=C1/SC(=O)N2CCCCN12)c(F)cc3Cl                                                                                                                                                                                                                                                                                                                                                                 :      8.3605:      3.9700:      2.3392:      1.6308:      8.1292:     NO      : 117337-19-6
+:Clc2c(C(=O)NCc1ccc(cc1)C(C)(C)C)n(C)nc2CC                                                                                                                                                                                                                                                                                                                                                                     :     10.3634:      4.2700:      2.8560:      1.4140:      0.1161:     YES     : 119168-77-3
+:FC(F)(F)S(=O)c1c(N)n(nc1C#N)c2c(Cl)cc(cc2Cl)C(F)(F)F                                                                                                                                                                                                                                                                                                                                                          :     17.5202:      3.2500:      4.7028:     -1.4528:      2.2117:     YES     : 120068-37-3
+:CC(C)(C)c1ccc(cc1)CCOc3ncnc2ccccc23                                                                                                                                                                                                                                                                                                                                                                           :     10.2028:      4.4300:      2.8146:      1.6154:      2.1170:     YES     : 120928-09-8
+:CN1CCCC1                                                                                                                                                                                                                                                                                                                                                                                                      :     -0.3168:     -1.5500:      0.1001:     -1.6501:      0.0251:     YES     : 120-94-5
+:Cc2cc(nc(Nc1ccccc1)n2)C3CC3                                                                                                                                                                                                                                                                                                                                                                                   :     15.0252:      1.9700:      4.0590:     -2.0890:      0.1108:     YES     : 121552-61-2
+:CCOCn1c(c(C#N)c(Br)c1C(F)(F)F)c2ccc(Cl)cc2                                                                                                                                                                                                                                                                                                                                                                    :     12.3631:      4.7400:      3.3720:      1.3680:      3.1632:     YES     : 122453-73-0
+:Brc1c(C#N)c(nc1C(F)(F)F)c2ccc(Cl)cc2                                                                                                                                                                                                                                                                                                                                                                          :     12.6255:      5.4300:      3.4397:      1.9903:      1.1563:     YES     : 122454-29-9
+:O=[N+]([O-])C(CO)(CO)CO                                                                                                                                                                                                                                                                                                                                                                                       :      4.1847:     -0.4400:      1.2616:     -1.7016:      0.0337:     YES     : 126-11-4
+:O=C(O)c1ccccc1C(=O)Nc3cccc2ccccc23                                                                                                                                                                                                                                                                                                                                                                            :      9.2131:      0.5800:      2.5592:     -1.9792:      1.1090:     YES     : 132-66-1
+:ClC(Cl)(Cl)SN2C(=O)c1ccccc1C2=O                                                                                                                                                                                                                                                                                                                                                                               :     13.4657:      4.3000:      3.6565:      0.6435:      2.0879:     YES     : 133-07-3
+:Cc1cccc(c1)C(=O)N(CC)CC                                                                                                                                                                                                                                                                                                                                                                                       :      5.2763:      0.4300:      1.5433:     -1.1133:      0.0518:     YES     : 134-62-3
+:[O-][N+](=O)/N=C2\NCCN2Cc1cnc(Cl)cc1                                                                                                                                                                                                                                                                                                                                                                          :      3.2055:      0.0500:      1.0090:     -0.9590:      5.0927:     YES     : 138261-41-3
+:CC1=CCC(CC1)C(C)=C                                                                                                                                                                                                                                                                                                                                                                                            :      5.7719:      0.2300:      1.6712:     -1.4412:      0.0475:     YES     : 138-86-3
+:O=C(c2cnoc2C1CC1)c3ccc(cc3S(C)(=O)=O)C(F)(F)F                                                                                                                                                                                                                                                                                                                                                                 :      8.5729:      0.3500:      2.3940:     -2.0440:      4.1658:     YES     : 141112-29-0
+:CNC(=O)Oc1cccc2CC(C)(C)Oc12                                                                                                                                                                                                                                                                                                                                                                                   :      3.9588:      2.7200:      1.2033:      1.5167:      1.0640:     YES     : 1563-66-2
+:O=S3CCON=C3c1cc2ccccc2s1                                                                                                                                                                                                                                                                                                                                                                                      :     11.7977:      3.7600:      3.2261:      0.5339:      5.0709:     YES     : 163269-30-5
+:Brc1cc(cc(Br)c1O)C#N                                                                                                                                                                                                                                                                                                                                                                                          :     10.0964:      2.1200:      2.7871:     -0.6671:      4.0751:     YES     : 1689-84-5
+:O=C(OC)N(OC)c3ccccc3COc1ccn(n1)c2ccc(Cl)cc2                                                                                                                                                                                                                                                                                                                                                                   :     13.9262:      4.8000:      3.7754:      1.0246:      0.1570:     YES     : 175013-18-0
+:Clc1c(C(=O)OC)c(Cl)c(Cl)c(C(=O)OC)c1Cl                                                                                                                                                                                                                                                                                                                                                                        :      6.4161:      1.7000:      1.8374:     -0.1374:      0.0772:     YES     : 1861-32-1
+:CC(C)N(CCC(=O)OCC)SN(C)C(=O)Oc1cccc2CC(C)(C)Oc12                                                                                                                                                                                                                                                                                                                                                              :     11.8818:      3.6200:      3.2478:      0.3722:      1.1087:     YES     : 1861-40-1
+:Clc1nc(NCC)nc(NC(C)C)n1                                                                                                                                                                                                                                                                                                                                                                                       :      2.5046:      1.6100:      0.8281:      0.7819:      0.0899:     YES     : 1912-24-9
+:CC(C)N(C(=O)CCl)c1ccccc1                                                                                                                                                                                                                                                                                                                                                                                      :      7.9991:      3.1000:      2.2459:      0.8541:      0.0540:     YES     : 1918-16-7
+:ClC(Cl)(Cl)c1cccc(Cl)n1                                                                                                                                                                                                                                                                                                                                                                                       :     10.7196:      1.7600:      2.9479:     -1.1879:      0.0678:     YES     : 1929-82-4
+:O=C2OC(=NN2c1cc(OC(C)C)c(Cl)cc1Cl)C(C)(C)C                                                                                                                                                                                                                                                                                                                                                                    :      8.9253:      2.5200:      2.4849:      0.0351:      3.0845:     YES     : 19666-30-9
+:O=C2CC(OC(=O)C1C(/C=C(\C)C)C1(C)C)C(C)=C2CC#C                                                                                                                                                                                                                                                                                                                                                                 :     13.0400:      4.4000:      3.5467:      0.8533:      3.1155:     YES     : 23031-36-9
+:CCOP(=S)(OCC)SCN1c2ccc(Cl)cc2OC1=O                                                                                                                                                                                                                                                                                                                                                                            :     10.0712:      2.7700:      2.7806:     -0.0106:      4.0911:     YES     : 2310-17-0
+:Clc2cccc(Cl)c2C(=O)NCc1ncc(cc1Cl)C(F)(F)F                                                                                                                                                                                                                                                                                                                                                                     :      9.0600:      3.0400:      2.5197:      0.5203:      0.1436:     YES     : 239110-15-7
+:Clc1cc(cc(Cl)c1)C(=O)NC(C)(C)C#C                                                                                                                                                                                                                                                                                                                                                                              :      8.0883:      1.3800:      2.2689:     -0.8889:      0.0760:     YES     : 23950-58-5
+:Clc1cc(OCC(=O)OCCCCCC(C)C)c(Cl)cc1Cl                                                                                                                                                                                                                                                                                                                                                                          :      8.3881:      1.3400:      2.3463:     -1.0063:      0.0698:     YES     : 25168-15-4
+:ClC(Cl)(Cl)c1nc(OCC)sn1                                                                                                                                                                                                                                                                                                                                                                                       :      4.7496:      2.5100:      1.4074:      1.1026:      3.0690:     YES     : 2593-15-9
+:C/C(C)=C/C3C(C(=O)OCc2cccc(Oc1ccccc1)c2)C3(C)C                                                                                                                                                                                                                                                                                                                                                                :     19.0055:      4.3200:      5.0860:     -0.7660:      5.1122:     YES     : 26002-80-2
+:CS(=O)(=O)Oc1cc2c(cc1)OC(OCC)C2(C)C                                                                                                                                                                                                                                                                                                                                                                           :      7.3186:      1.4000:      2.0703:     -0.6703:      0.0829:     YES     : 26225-79-6
+:Clc1ccc(CSC(=O)N(CC)CC)cc1                                                                                                                                                                                                                                                                                                                                                                                    :      8.1776:      2.3500:      2.2920:      0.0580:      0.0625:     YES     : 28249-77-6
+:CC(C)(C)CC(=O)OC2=C(C(=O)OC12CCCC1)c3c(C)cc(C)cc3C                                                                                                                                                                                                                                                                                                                                                            :     10.1395:      4.3400:      2.7982:      1.5418:      2.1214:     YES     : 283594-90-1
+:ClC(Cl)C(Cl)(Cl)SN1C(=O)[C@H]2CC=CC[C@H]2C1=O                                                                                                                                                                                                                                                                                                                                                                 :     13.8482:      2.8400:      3.7552:     -0.9152:      2.1062:     YES     : 2939-80-2
+:CC[C@@H](C)N1C(=O)C(Br)=C(C)NC1=O                                                                                                                                                                                                                                                                                                                                                                             :      5.8865:      0.8600:      1.7008:     -0.8408:      3.0745:     YES     : 314-40-9
+:[O-][N+](=O)c1cc(cc([N+]([O-])=O)c1N(CCCl)CCC)C(F)(F)F                                                                                                                                                                                                                                                                                                                                                        :     14.5306:      4.4700:      3.9313:      0.5387:      0.1312:     YES     : 33245-39-5
+:N#CCCC(Br)(CBr)C#N                                                                                                                                                                                                                                                                                                                                                                                            :     12.1055:      2.1800:      3.3055:     -1.1255:      4.0675:     YES     : 35691-65-7
+:Clc1ccc(cc1)C(OCC#C)C(=O)NCCc2ccc(OCC#C)c(OC)c2                                                                                                                                                                                                                                                                                                                                                               :     11.2385:      1.9700:      3.0818:     -1.1118:      0.1232:     YES     : 374726-62-2
+:ClC(Cl)C(=O)N(CC=C)CC=C                                                                                                                                                                                                                                                                                                                                                                                       :      5.4291:      0.1700:      1.5827:     -1.4127:      0.0459:     YES     : 37764-25-3
+:O=C(Oc1c(cc(cc1[N+]([O-])=O)[N+]([O-])=O)C(C)CCCCCC)\C=C\C                                                                                                                                                                                                                                                                                                                                                    :     13.6669:      4.2000:      3.7084:      0.4916:      1.1278:     YES     : 39300-45-3
+:CC(C)n1nc(OP(=S)(OC)OC)nc1Cl                                                                                                                                                                                                                                                                                                                                                                                  :     10.2194:      4.1800:      2.8189:      1.3611:      3.0931:     YES     : 42509-83-1
+:Clc1ccc(cc1)C(C(C)C)C(=O)OC(C#N)c3cccc(Oc2ccccc2)c3                                                                                                                                                                                                                                                                                                                                                           :     17.4455:      6.2100:      4.6835:      1.5265:      0.1491:     YES     : 51630-58-1
+:[O-][N+](=O)C(Br)(CO)CO                                                                                                                                                                                                                                                                                                                                                                                       :      6.6972:      1.0000:      1.9100:     -0.9100:      2.0439:     YES     : 52-51-7
+:CC(=O)OCCCCCC\C=C/CC\C=C\CCCC                                                                                                                                                                                                                                                                                                                                                                                 :      3.6835:      0.4700:      1.1323:     -0.6623:      2.0800:     YES     : 53042-79-8
+:Cc2cc(C)nc(Nc1ccccc1)n2                                                                                                                                                                                                                                                                                                                                                                                       :      6.4127:      1.2900:      1.8366:     -0.5466:      0.0892:     YES     : 53112-28-0
+:BrCC(=O)OCc1ccccc1                                                                                                                                                                                                                                                                                                                                                                                            :      7.4895:      3.2600:      2.1144:      1.1456:      1.0515:     YES     : 5437-45-6
+:CC(C)(C)[C@H](O)[C@H](Oc1ccc(cc1)c2ccccc2)n3cncn3                                                                                                                                                                                                                                                                                                                                                             :      8.9632:      2.1900:      2.4947:     -0.3047:      4.1337:     YES     : 55179-31-2
+:CCOc2nc(nc(NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC)n2)NC                                                                                                                                                                                                                                                                                                                                                              :      8.6076:      3.9500:      2.4029:      1.5471:      0.1554:     YES     : 55283-68-6
+:C\N=C=S                                                                                                                                                                                                                                                                                                                                                                                                       :      2.9238:      3.1500:      0.9363:      2.2137:      1.0242:     YES     : 556-61-6
+:CCOP(=S)(OCC)Oc1ccc2c(c1)OC(=O)C(Cl)=C2C                                                                                                                                                                                                                                                                                                                                                                      :     10.5919:      1.7900:      2.9150:     -1.1250:      3.0910:     YES     : 56-72-4
+:C[C@@H](N(C(=O)COC)c1c(C)cccc1C)C(=O)OC                                                                                                                                                                                                                                                                                                                                                                       :      6.2196:      0.3300:      1.7867:     -1.4567:      1.0707:     YES     : 57837-19-1
+:O=C1NC(C)=C(Cl)C(=O)N1C(C)(C)C                                                                                                                                                                                                                                                                                                                                                                                :      3.8477:      0.6700:      1.1747:     -0.5047:      0.0630:     YES     : 5902-51-2
+:O[C@@](c1ccccc1Cl)(c2cncnc2)c3ccc(Cl)cc3                                                                                                                                                                                                                                                                                                                                                                      :      7.6818:      2.0300:      2.1640:     -0.1340:      1.1381:     YES     : 60168-88-9
+:Clc2cccc(F)c2CN(CC)c1c(cc(cc1[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O                                                                                                                                                                                                                                                                                                                                               :     14.2677:      4.2400:      3.8635:      0.3765:      0.1754:     YES     : 62924-70-3
+:ClC=1SN(CCCCCCCC)C(=O)C=1Cl                                                                                                                                                                                                                                                                                                                                                                                   :     12.9462:      5.0200:      3.5225:      1.4975:      1.0705:     YES     : 64359-81-5
+:O=Cc1ccccc1C=O                                                                                                                                                                                                                                                                                                                                                                                                :      5.0357:      3.2700:      1.4812:      1.7888:      0.0448:     YES     : 643-79-8
+:Br/C(=C/c1ccccc1)[N+]([O-])=O                                                                                                                                                                                                                                                                                                                                                                                 :     11.6396:      3.9300:      3.1853:      0.7447:      4.0674:     YES     : 7166-19-0
+:O=C(OCC)NCCOc1ccc(cc1)Oc2ccccc2                                                                                                                                                                                                                                                                                                                                                                               :      6.5162:      2.6600:      1.8633:      0.7967:      0.0872:     YES     : 72490-01-8
+:O=S(=O)(NCCSP(=S)(OC(C)C)OC(C)C)c1ccccc1                                                                                                                                                                                                                                                                                                                                                                      :     14.5683:      2.5600:      3.9410:     -1.3810:      3.0856:     YES     : 741-58-2
+:OC(Cn1cncn1)(c2ccccc2F)c3ccc(F)cc3                                                                                                                                                                                                                                                                                                                                                                            :      7.2361:      0.6900:      2.0490:     -1.3590:      2.1552:     YES     : 76674-21-0
+:OC(C(Cc1ccc(Cl)cc1)n2cncn2)C(C)(C)C                                                                                                                                                                                                                                                                                                                                                                           :      7.4436:      1.0200:      2.1026:     -1.0826:      0.1081:     YES     : 76738-62-0
+:CSc1nc(NCC)nc(NC(C)C)n1                                                                                                                                                                                                                                                                                                                                                                                       :      4.3050:      1.8000:      1.2927:      0.5073:      1.0920:     YES     : 834-12-8
+:Clc3ccc(/N=C(/SCc1ccc(Cl)cc1)Cn2cncn2)c(Cl)c3                                                                                                                                                                                                                                                                                                                                                                 :      8.7538:      1.3800:      2.4407:     -1.0607:      5.1554:     YES     : 87392-12-9
+:ClN1C(=O)N(Cl)C(=O)N(Cl)C1=O                                                                                                                                                                                                                                                                                                                                                                                  :      3.1176:      2.8000:      0.9863:      1.8137:      1.0708:     YES     : 87-90-1
+:O=C(Nc1nc(cc(Cl)n1)OC)NS(=O)(=O)c2ccccc2C(=O)OCC                                                                                                                                                                                                                                                                                                                                                              :      8.3677:      1.6900:      2.3410:     -0.6510:      0.1520:     YES     : 90982-32-4
+:OC(Cn1cncn1)(C(C)C2CC2)c3ccc(Cl)cc3                                                                                                                                                                                                                                                                                                                                                                           :      8.4425:      1.1900:      2.3603:     -1.1703:      1.1374:     YES     : 94361-06-5
+:Clc1cc(C)c(OCC(=O)O)cc1                                                                                                                                                                                                                                                                                                                                                                                       :      1.9608:      0.3500:      0.6878:     -0.3378:      0.0476:     YES     : 94-74-6
+:O=C1SC(=NN1CSP(=S)(OC)OC)OC                                                                                                                                                                                                                                                                                                                                                                                   :      7.9970:      4.4800:      2.2454:      2.2346:      5.0666:     YES     : 950-37-8
-:CCCc1cc2OCOc2cc1COCCOCCOCCCC                                                                                                                                                                                                                                                                                                                                                                                  :      6.6000:      1.7400:      1.8849:     -0.1449:      1.0723:     YES     : 51-03-6
-:ClC(Cl)(Cl)[N+]([O-])=O                                                                                                                                                                                                                                                                                                                                                                                       :      7.8514:      4.5000:      2.2078:      2.2922:      0.0404:     YES     : 76-06-2
-:O=C1c2ccccc2SN1CCCC                                                                                                                                                                                                                                                                                                                                                                                           :      6.2105:      3.0900:      1.7844:      1.3056:      1.0666:     YES     : 4299-07-4
-:ClNc1nc(NCl)nc(NCl)n1                                                                                                                                                                                                                                                                                                                                                                                         :      3.4095:      2.0600:      1.0616:      0.9984:      3.0925:     YES     : 7673-09-8
-:Clc3cc(ccc3NC(C(=O)OC(C#N)c2cccc(Oc1ccccc1)c2)C(C)C)C(F)(F)F                                                                                                                                                                                                                                                                                                                                                  :     17.9368:      5.7400:      4.8103:      0.9297:      1.1926:     YES     : 102851-06-9
-:O=C4C=1CCCCC=1C(=O)N4c2cc3c(cc2F)OCC(=O)N3CC#C                                                                                                                                                                                                                                                                                                                                                                :     10.3199:      2.1900:      2.8448:     -0.6548:      8.1439:     NO      : 103361-09-7
-:O=C(OCc2cc(Cc1ccccc1)oc2)C3C(/C=C(\C)C)C3(C)C                                                                                                                                                                                                                                                                                                                                                                 :     17.5842:      5.6200:      4.7193:      0.9007:      7.1130:     NO      : 10453-86-8
-:O=C\C=C\c1ccccc1                                                                                                                                                                                                                                                                                                                                                                                              :      5.5750:      1.9000:      1.6204:      0.2796:      1.0588:     YES     : 104-55-2
-:CC(C)CCC(C)(CC)C(=O)NC                                                                                                                                                                                                                                                                                                                                                                                        :      2.3933:      0.4100:      0.7994:     -0.3894:      0.0309:     YES     : 105726-67-8
-:CC1OC(C)OC(C)OC(C)O1                                                                                                                                                                                                                                                                                                                                                                                          :      1.3289:      0.4100:      0.5247:     -0.1147:      2.0317:     YES     : 108-62-3
-:Clc2ncc(CN1CCS\C1=N\C#N)cc2                                                                                                                                                                                                                                                                                                                                                                                   :      5.9371:      0.9200:      1.7138:     -0.7938:      2.1139:     YES     : 111988-49-9
-:ClC2=C(Cl)C3(Cl)C1COS(=O)OCC1C2(Cl)C3(Cl)Cl                                                                                                                                                                                                                                                                                                                                                                   :     19.7694:      5.6900:      5.2832:      0.4068:      4.1181:     YES     : 115-29-7
-:O=C1N(Cl)C(=O)N(Cl)C1(C)C                                                                                                                                                                                                                                                                                                                                                                                     :      2.4799:      2.3400:      0.8217:      1.5183:      0.0600:     YES     : 118-52-5
-:O=C1SSC(Cl)=C1Cl                                                                                                                                                                                                                                                                                                                                                                                              :      8.4520:      4.1300:      2.3628:      1.7672:      2.0474:     YES     : 1192-52-5
-:N#Cc2nc(Cl)c(c1ccc(C)cc1)n2S(=O)(=O)N(C)C                                                                                                                                                                                                                                                                                                                                                                     :     10.0331:      4.9900:      2.7708:      2.2192:      1.1214:     YES     : 120116-88-3
-:Clc1cc(Cl)ccc1OC(C)C(=O)O                                                                                                                                                                                                                                                                                                                                                                                     :      5.5829:      2.6700:      1.6224:      1.0476:      1.0508:     YES     : 120-36-5
-:CC2(OC(=O)N(Nc1ccccc1)C2=O)c4ccc(Oc3ccccc3)cc4                                                                                                                                                                                                                                                                                                                                                                :     10.4662:      4.4900:      2.8825:      1.6075:      7.1372:     NO      : 131807-57-3
-:O=C(SC)c1cccc2nnsc12                                                                                                                                                                                                                                                                                                                                                                                          :      5.7311:      2.3800:      1.6607:      0.7193:      5.0570:     YES     : 135158-54-2
-:O=C(OCC)C2(C)CC(=NN2c1ccc(Cl)cc1Cl)C(=O)OCC                                                                                                                                                                                                                                                                                                                                                                   :      9.3972:      1.9500:      2.6067:     -0.6567:      2.0882:     YES     : 135590-91-9
-:O=C(OCCC)c1cnc(cc1)C(=O)OCCC                                                                                                                                                                                                                                                                                                                                                                                  :      1.4412:      2.4000:      0.5537:      1.8463:      0.0681:     YES     : 136-45-8
-:n1c3ccccc3nc1c2cscn2                                                                                                                                                                                                                                                                                                                                                                                          :      3.5654:      2.5600:      1.1018:      1.4582:      4.0933:     YES     : 148-79-8
-:Clc1cc(cc(Cl)c1C)C(=O)NC(C)(CC)C(=O)CCl                                                                                                                                                                                                                                                                                                                                                                       :      8.4727:      3.3300:      2.3681:      0.9619:      0.0836:     YES     : 156052-68-5
-:O=C1N(Cl)C(=O)N(Br)C1(C)C                                                                                                                                                                                                                                                                                                                                                                                     :      4.1787:      2.5100:      1.2601:      1.2499:      2.0692:     YES     : 16079-88-2
-:CC(C)(/C=N/OC(=O)NC)S(C)(=O)=O                                                                                                                                                                                                                                                                                                                                                                                :      3.6102:      0.7200:      1.1134:     -0.3934:      4.0491:     YES     : 1646-88-4
-:ClCCP(=O)(O)O                                                                                                                                                                                                                                                                                                                                                                                                 :      0.0099:      0.0800:      0.1843:     -0.1043:      3.0169:     YES     : 16672-87-0
-:S=C3N=CNN3CC(O)(Cc1ccccc1Cl)C2(Cl)CC2                                                                                                                                                                                                                                                                                                                                                                         :     16.1096:      2.2700:      4.3388:     -2.0688:      3.0983:     YES     : 178928-70-6
-:O=S(N)(=O)c1cc(c(c(c1)[N+]([O-])=O)N(CCC)CCC)[N+]([O-])=O                                                                                                                                                                                                                                                                                                                                                     :     11.4491:      2.0300:      3.1362:     -1.1062:      0.1155:     YES     : 19044-88-3
-:Clc1cc(Cl)ccc1OCC(=O)OCC(CC)CCCC                                                                                                                                                                                                                                                                                                                                                                              :      7.0194:      0.5400:      1.9931:     -1.4531:      1.0609:     YES     : 1928-43-4
-:Cc1ccc(cc1)S(=O)(=O)C(I)I                                                                                                                                                                                                                                                                                                                                                                                     :      7.8878:      3.5100:      2.2172:      1.2928:      5.0526:     YES     : 20018-09-1
-:O=C1C(=NN=C(SC)N1N)C(C)(C)C                                                                                                                                                                                                                                                                                                                                                                                   :      5.2375:      0.4500:      1.5333:     -1.0833:      1.0661:     YES     : 21087-64-9
-:ClC1(C(Cl)=C(Cl)C(Cl)=C1Cl)C2(Cl)C(Cl)=C(Cl)C(Cl)=C2Cl                                                                                                                                                                                                                                                                                                                                                        :     22.7675:      3.9800:      6.0568:     -2.0768:      1.1209:     YES     : 2227-17-0
-:CNC(=O)Oc1cccc2OC(C)(C)Oc12                                                                                                                                                                                                                                                                                                                                                                                   :      3.3529:      2.1600:      1.0470:      1.1130:      2.0609:     YES     : 22781-23-3
-:C\C=C\C2C(C(=O)OCc1c(F)c(F)c(COC)c(F)c1F)C2(C)C                                                                                                                                                                                                                                                                                                                                                               :     10.2686:      5.4800:      2.8315:      2.6485:      1.1660:     YES     : 240494-70-6
-:O=C1c2ccccc2SN1C                                                                                                                                                                                                                                                                                                                                                                                              :      5.6563:      2.8400:      1.6414:      1.1986:      1.0625:     YES     : 2527-66-4
-:O=C(OC)C3(O)c1ccccc1c2ccc(Cl)cc23                                                                                                                                                                                                                                                                                                                                                                             :     11.0072:      1.9900:      3.0221:     -1.0321:      2.0840:     YES     : 2536-31-4
-:O=C1C=CSN1CCCCCCCC                                                                                                                                                                                                                                                                                                                                                                                            :      6.0815:      3.5100:      1.7511:      1.7589:      0.0633:     YES     : 26530-20-1
-:CSc2nc(NC1CC1)nc(NC(C)(C)C)n2                                                                                                                                                                                                                                                                                                                                                                                 :      2.5753:      2.4800:      0.8464:      1.6336:      1.1092:     YES     : 28159-98-0
-:O=C(OCc2cc(Cc1ccccc1)oc2)[C@@H]3[C@@H](/C=C(\C)C)C3(C)C                                                                                                                                                                                                                                                                                                                                                       :     14.1043:      5.7400:      3.8213:      1.9187:     11.1033:     NO      : 28434-01-7
-:Clc1cc(Cl)c(Cl)nc1OP(=S)(OCC)OCC                                                                                                                                                                                                                                                                                                                                                                              :      8.8097:      4.1100:      2.4551:      1.6549:      4.0792:     YES     : 2921-88-2
-:O=C(C)NP(=O)(OC)SC                                                                                                                                                                                                                                                                                                                                                                                            :      2.5038:     -0.6000:      0.8279:     -1.4279:      3.0330:     YES     : 30560-19-1
-:CCCOP(=S)(OP(=S)(OCCC)OCCC)OCCC                                                                                                                                                                                                                                                                                                                                                                               :      8.5145:      3.5700:      2.3789:      1.1911:      6.0496:     NO      : 3244-90-4
-:Clc1ccc(NC(=O)N(C)C)cc1Cl                                                                                                                                                                                                                                                                                                                                                                                     :      5.5598:      2.0800:      1.6165:      0.4635:      0.0581:     YES     : 330-54-1
-:COP(=S)(OC)Oc1ccc(cc1)Sc2ccc(cc2)OP(=S)(OC)OC                                                                                                                                                                                                                                                                                                                                                                 :     15.1463:      1.6900:      4.0902:     -2.4002:      7.1108:     NO      : 3383-96-8
-:Clc2ccc(NC(=O)NC(=O)c1c(F)cccc1F)cc2                                                                                                                                                                                                                                                                                                                                                                          :      3.7748:      0.3500:      1.1559:     -0.8059:      1.1052:     YES     : 35367-38-5
-:OCCSCCCCCCCC                                                                                                                                                                                                                                                                                                                                                                                                  :      4.6641:      1.8200:      1.3853:      0.4347:      0.0238:     YES     : 3547-33-9
-:Brc1cc(cc(Br)c1OC(=O)CCC)C#N                                                                                                                                                                                                                                                                                                                                                                                  :     12.4065:      4.0800:      3.3832:      0.6968:      4.0868:     YES     : 3861-41-4
-:Brc1cc(Cl)c(OP(=O)(OCC)SCCC)cc1                                                                                                                                                                                                                                                                                                                                                                               :      8.7224:      4.1700:      2.4326:      1.7374:      4.0755:     YES     : 41198-08-7
-:O=C1OCC(CC)O1                                                                                                                                                                                                                                                                                                                                                                                                 :      0.5041:     -0.6000:      0.3119:     -0.9119:      2.0247:     YES     : 4437-85-8
-:CC(C)CCCCCCCCCCCCCCCOCCOCCO                                                                                                                                                                                                                                                                                                                                                                                   :      5.4805:      0.5600:      1.5960:     -1.0360:      0.0386:     YES     : 52292-17-8
-:O=C(NCCCC)OCC#CI                                                                                                                                                                                                                                                                                                                                                                                              :      2.5892:      3.5900:      0.8499:      2.7401:      2.0349:     YES     : 55406-53-6
-:Clc1cc(Cl)c(Cl)nc1OP(=S)(OC)OC                                                                                                                                                                                                                                                                                                                                                                                :      8.4402:      4.4100:      2.3597:      2.0503:      4.0765:     YES     : 5598-13-0
-:N#C\C(=N\OC)C(=O)NC(=O)NCC                                                                                                                                                                                                                                                                                                                                                                                    :      3.2212:      0.5100:      1.0130:     -0.5030:      2.0653:     YES     : 57966-95-7
-:O=[N+]([O-])\C=C1\NCCCS1                                                                                                                                                                                                                                                                                                                                                                                      :      6.0360:      0.1400:      1.7393:     -1.5993:      4.0588:     YES     : 58842-20-9
-:Clc1nc(NCC)nc(NC(C)(C)C)n1                                                                                                                                                                                                                                                                                                                                                                                    :      2.8407:      1.8300:      0.9148:      0.9152:      0.0941:     YES     : 5915-41-3
-:CN1C=C(C(=O)C(=C1)c2cc(ccc2)C(F)(F)F)c3ccccc3                                                                                                                                                                                                                                                                                                                                                                 :     12.0800:      1.8100:      3.2990:     -1.4890:      0.1627:     YES     : 59756-60-4
-:COP(=O)(OC)O\C=C(\Cl)Cl                                                                                                                                                                                                                                                                                                                                                                                       :      2.5757:      3.3400:      0.8465:      2.4935:      6.0426:     NO      : 62-73-7
-:Clc3cc(ccc3NC(C(=O)OC(C#N)c2cccc(Oc1ccccc1)c2)C(C)C)C(F)(F)F                                                                                                                                                                                                                                                                                                                                                  :     17.9368:      5.2400:      4.8103:      0.4297:      1.1926:     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~:     17.9613:      5.3800:      4.8166:      0.5634:     99.2760:     NO      : 71751-41-2
-:O=C2CN(CC#C)C(=O)N2COC(=O)C1C(/C=C(\C)C)C1(C)C                                                                                                                                                                                                                                                                                                                                                                :      9.0044:      3.9000:      2.5053:      1.3947:      4.1182:     YES     : 72963-72-5
-:CCC\C(NOCC)=C1/C(=O)CC(CC(C)SCC)CC1=O                                                                                                                                                                                                                                                                                                                                                                         :      9.8909:      0.2800:      2.7341:     -2.4541:      3.0908:     YES     : 74051-80-2
-:CCC12COCN2COC1                                                                                                                                                                                                                                                                                                                                                                                                :      0.8315:     -0.1900:      0.3964:     -0.5864:      2.0409:     YES     : 7747-35-5
-:CCOc1ccc(cc1)C(C)(C)COCc3cc(Oc2ccccc2)ccc3                                                                                                                                                                                                                                                                                                                                                                    :     15.7182:      5.0600:      4.2378:      0.8222:      0.1321:     YES     : 80844-07-1
-:C[C@@]1(N=C(NC1=O)c2ncc(CC)cc2C(=O)O)C(C)C                                                                                                                                                                                                                                                                                                                                                                    :      0.6041:     -0.0800:      0.3377:     -0.4177:      1.1021:     YES     : 81335-77-5
-:C=C(C)[C@@H]2Oc3ccc1C(=O)[C@H]4c5cc(OC)c(OC)cc5OC[C@H]4Oc1c3C2                                                                                                                                                                                                                                                                                                                                                :     11.8849:      5.1500:      3.2486:      1.9014:     16.1249:     NO      : 83-79-4
-:Cc1cc(C)nn1CO                                                                                                                                                                                                                                                                                                                                                                                                 :      5.2468:      0.0100:      1.5357:     -1.5257:      1.0533:     YES     : 85264-33-1
-:O=C(Nc1nc(cc(OC(F)F)n1)OC(F)F)NS(=O)(=O)c2ccccc2C(=O)OC                                                                                                                                                                                                                                                                                                                                                       :     10.2046:      0.3500:      2.8150:     -2.4650:      0.2046:     YES     : 86209-51-0
-:O=C(O)Cc2cccc1ccccc12                                                                                                                                                                                                                                                                                                                                                                                         :      5.4592:      0.8200:      1.5905:     -0.7705:      1.0539:     YES     : 86-87-3
-:Clc1c(O)c(Cl)c(Cl)c(Cl)c1Cl                                                                                                                                                                                                                                                                                                                                                                                   :      4.9938:      3.5500:      1.4704:      2.0796:      0.0634:     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                                                                                                                                                                                                                                                                                                                                     :     21.3875:      6.2700:      5.7007:      0.5693:      8.1680:     NO      : 91465-08-6
-:CCOc1ccc2NC(C)(C)C=C(C)c2c1                                                                                                                                                                                                                                                                                                                                                                                   :      4.4759:      1.0800:      1.3368:     -0.2568:      1.0632:     YES     : 91-53-2
-:S=P(Sc1ccccc1)(CC)OCC                                                                                                                                                                                                                                                                                                                                                                                         :      9.4041:      3.6900:      2.6085:      1.0815:      4.0471:     YES     : 944-22-9
-:Clc1cc(Cl)ccc1OCC(=O)O                                                                                                                                                                                                                                                                                                                                                                                        :      4.5051:     -0.2100:      1.3443:     -1.5543:      1.0471:     YES     : 94-75-7
-:Clc1cc(Cl)ccc1OCC(=O)OCCCC                                                                                                                                                                                                                                                                                                                                                                                    :      5.3874:      2.8400:      1.5720:      1.2680:      1.0532:     YES     : 94-80-4
-:O=C(OCC)C1CC(=O)/C(C(=O)C1)=C(/O)C2CC2                                                                                                                                                                                                                                                                                                                                                                        :      5.0682:      0.5800:      1.4896:     -0.9096:      4.0816:     YES     : 95266-40-3
-:CC[C@H](C)SP(=O)(S[C@@H](C)CC)OCC                                                                                                                                                                                                                                                                                                                                                                             :      7.2594:      3.3100:      2.0550:      1.2550:      5.0353:     YES     : 95465-99-9
-:CC(C)(C)N2N=CC(SCc1ccc(cc1)C(C)(C)C)=C(Cl)C2=O                                                                                                                                                                                                                                                                                                                                                                :     12.8724:      5.2000:      3.5034:      1.6966:      3.0959:     YES     : 96489-71-3
-:CC(CC)SP(=O)(OCC)N1CCSC1=O                                                                                                                                                                                                                                                                                                                                                                                    :      6.9289:      0.4100:      1.9698:     -1.5598:      3.0678:     YES     : 98886-44-3
#:Cc1ccc2nc3SC(=O)Sc3nc2c1                                                                                                                                                                                                                                                                                                                                                                                      :      6.8266:      3.2600:      1.9434:      1.3166:      3.0921:     YES     : 2439-01-2
#:Clc1cc(NC(=O)OC(C)C)ccc1                                                                                                                                                                                                                                                                                                                                                                                      :      3.6111:      1.5700:      1.1136:      0.4564:      0.0508:     YES     : 101-21-3
#:O=C(OCC#C)[C@@H](C)Oc1ccc(cc1)Oc2ncc(Cl)cc2F                                                                                                                                                                                                                                                                                                                                                                  :      9.1327:      2.9500:      2.5384:      0.4116:      2.1177:     YES     : 105512-06-9
#:CC(C)(C)c1nc(SCC(=O)OCC)n(n1)C(=O)N(C)C                                                                                                                                                                                                                                                                                                                                                                       :     11.5995:      2.7700:      3.1750:     -0.4050:      0.1139:     YES     : 112143-82-5
#:Clc3ccc(CCC(Cn1cncn1)(C#N)c2ccccc2)cc3                                                                                                                                                                                                                                                                                                                                                                        :     10.5526:      2.3500:      2.9048:     -0.5548:      1.1575:     YES     : 114369-43-6
#:OC(c1ccc(Cl)cc1)(c2ccc(Cl)cc2)C(Cl)(Cl)Cl                                                                                                                                                                                                                                                                                                                                                                     :     10.9439:      3.4800:      3.0058:      0.4742:      0.1009:     YES     : 115-32-2
#:CC(C)Cc1c(c(nc(C(F)F)c1C(=O)OC)C(F)(F)F)C2=NCCS2                                                                                                                                                                                                                                                                                                                                                              :     11.0227:      2.0700:      3.0261:     -0.9561:      2.1653:     YES     : 117718-60-2
#:Clc1ccc(cc1)Oc2ccc(c(Cl)c2)[C@@]4(Cn3ncnc3)OC[C@@H](C)O4                                                                                                                                                                                                                                                                                                                                                      :      7.1061:      2.5800:      2.0155:      0.5645:     11.1375:     NO      : 119446-68-3
#:Oc2ccc(Cl)cc2Cc1ccccc1                                                                                                                                                                                                                                                                                                                                                                                        :      8.8715:      2.4800:      2.4710:      0.0090:      0.0708:     YES     : 120-32-1
#:CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC                                                                                                                                                                                                                                                                                                                                                                              :      8.0748:      3.2900:      2.2655:      1.0245:      3.0513:     YES     : 121-75-5
#:c1ccccc1Nc2ccccc2                                                                                                                                                                                                                                                                                                                                                                                             :      5.1129:      1.8900:      1.5012:      0.3888:      0.0571:     YES     : 122-39-4
#:Fc1ccc(cc1)Oc2ccnc3cc(Cl)cc(Cl)c23                                                                                                                                                                                                                                                                                                                                                                            :      8.1512:      3.0600:      2.2852:      0.7748:      2.1217:     YES     : 124495-18-7
#:Clc1ccc(cc1)CC3CCC(C(C)C)C3(O)Cn2cncn2                                                                                                                                                                                                                                                                                                                                                                        :     10.6293:      2.3400:      2.9246:     -0.5846:      2.1117:     YES     : 125225-28-7
#:O=C(Nc1ccc(O)c(Cl)c1Cl)C2(C)CCCCC2                                                                                                                                                                                                                                                                                                                                                                            :      6.3918:      2.3500:      1.8312:      0.5188:      0.0857:     YES     : 126833-17-8
#:O=C(OCC)C(Cl)Cc1cc(c(F)cc1Cl)N2N=C(C)N(C2=O)C(F)F                                                                                                                                                                                                                                                                                                                                                             :      8.5472:      2.4100:      2.3873:      0.0227:      3.1320:     YES     : 128639-02-1
#:O=C(OC)\C(=C\OC)c3ccccc3Oc2cc(Oc1ccccc1C#N)ncn2                                                                                                                                                                                                                                                                                                                                                               :     17.1875:      2.9300:      4.6169:     -1.6869:      3.1845:     YES     : 131860-33-8
#:O=C(Oc1cccc(c1)NC(=O)OCC)Nc2ccccc2                                                                                                                                                                                                                                                                                                                                                                            :      3.5487:      2.2500:      1.0975:      1.1525:      0.0933:     YES     : 13684-56-5
#:CN(C)C(=S)SSC(=S)N(C)C                                                                                                                                                                                                                                                                                                                                                                                        :     13.4223:      3.2700:      3.6453:     -0.3753:      1.0541:     YES     : 137-26-8
#:O=C(COc1nnc(s1)C(F)(F)F)N(c2ccc(F)cc2)C(C)C                                                                                                                                                                                                                                                                                                                                                                   :      7.9901:      2.0200:      2.2436:     -0.2236:      4.1580:     YES     : 142459-58-3
#:COc1ccc(cc1NNC(=O)OC(C)C)c2ccccc2                                                                                                                                                                                                                                                                                                                                                                             :      6.3667:      2.6000:      1.8247:      0.7753:      1.0821:     YES     : 149877-41-8
#:O=C(NN(C)C)CCC(=O)O                                                                                                                                                                                                                                                                                                                                                                                           :     -0.2607:      0.0300:      0.1145:     -0.0845:      1.0310:     YES     : 1596-84-5
#:ClCC(=O)N(COC)c1c(cccc1CC)CC                                                                                                                                                                                                                                                                                                                                                                                  :      8.1800:      2.1800:      2.2926:     -0.1126:      0.0674:     YES     : 15972-60-8
#:COc1nc(NC(C)C)nc(NC(C)C)n1                                                                                                                                                                                                                                                                                                                                                                                    :      4.9085:      1.0500:      1.4484:     -0.3984:      0.0977:     YES     : 1610-18-0
#:Cc1csc(C)c1N(C(C)COC)C(=O)CCl                                                                                                                                                                                                                                                                                                                                                                                 :      6.9537:      1.6400:      1.9762:     -0.3362:      3.0554:     YES     : 163515-14-8
#:CCOC(=O)C=1CC(ON=1)(c2ccccc2)c3ccccc3                                                                                                                                                                                                                                                                                                                                                                         :     10.8504:      2.9400:      2.9817:     -0.0417:      1.1209:     YES     : 163520-33-0
#:FC(F)(F)Oc1ccc(cc1)N(C(=O)OC)C(=O)N2N=C3c4ccc(Cl)cc4CC3(OC2)C(=O)OC                                                                                                                                                                                                                                                                                                                                           :     14.4413:      2.9100:      3.9083:     -0.9983:     10.1743:     NO      : 173584-44-6
#:O=C(Nc1ccsc1C(C)CC(C)C)c2cn(C)nc2C(F)(F)F                                                                                                                                                                                                                                                                                                                                                                     :      7.6794:      2.9700:      2.1634:      0.8066:      3.1482:     YES     : 183675-82-3
#:O=C(SCCC)N(CCC)CCC                                                                                                                                                                                                                                                                                                                                                                                            :      4.6952:      1.7600:      1.3934:      0.3666:      0.0358:     YES     : 1929-77-7
#:O=C(Nc1cc(ccc1)C(F)(F)F)N(C)C                                                                                                                                                                                                                                                                                                                                                                                 :      5.0045:      0.9500:      1.4732:     -0.5232:      0.1022:     YES     : 2164-17-2
#:[O-][N+](=O)C(CC)CN1CCOCC1                                                                                                                                                                                                                                                                                                                                                                                    :      5.2164:      2.4000:      1.5279:      0.8721:      0.0519:     YES     : 2224-44-4
#:Cl/C(Cl)=C(/Cl)CSC(=O)N(C(C)C)C(C)C                                                                                                                                                                                                                                                                                                                                                                           :     10.9448:      2.4000:      3.0060:     -0.6060:      4.0589:     YES     : 2303-17-5
#:S=C(Nc1ccccc1NC(=S)NC(=O)OC)NC(=O)OC                                                                                                                                                                                                                                                                                                                                                                          :      6.2626:      1.4900:      1.7978:     -0.3078:      0.0885:     YES     : 23564-05-8
#:Clc1cc(Cl)ccc1OCC(=O)OCCCCCC(C)C                                                                                                                                                                                                                                                                                                                                                                              :      7.0194:      1.1800:      1.9931:     -0.8131:      1.0609:     YES     : 25168-26-7
#:S=P(Oc1ccccc1C(=O)OC(C)C)(NC(C)C)OCC                                                                                                                                                                                                                                                                                                                                                                          :      8.7282:      2.2800:      2.4341:     -0.1541:      3.0773:     YES     : 25311-71-1
#:O=C2NSc1ccccc12                                                                                                                                                                                                                                                                                                                                                                                               :      6.8816:      1.9800:      1.9575:      0.0225:      3.0480:     YES     : 2634-33-5
#:CC2CCOB(OC(C)CCOB1OCCC(C)O1)O2                                                                                                                                                                                                                                                                                                                                                                                :      1.7726:      0.6100:      0.6392:     -0.0292:      9.0424:     NO      : 2665-13-6
#:COc1cc(Cl)c(cc1Cl)OC                                                                                                                                                                                                                                                                                                                                                                                          :      7.0933:      1.7500:      2.0122:     -0.2622:      0.0535:     YES     : 2675-77-6
#:FC(F)(F)c1cc(ccc1)N2N=CC(NC)=C(Cl)C2=O                                                                                                                                                                                                                                                                                                                                                                        :      6.0293:      1.5700:      1.7376:     -0.1676:      4.1075:     YES     : 27314-13-2
#:O=S(CCSP(=O)(OC)OC)CC                                                                                                                                                                                                                                                                                                                                                                                         :      5.5617:      2.5300:      1.6170:      0.9130:      3.0371:     YES     : 301-12-2
#:O=C(Oc1cc(C)c(c(C)c1)N(C)C)NC                                                                                                                                                                                                                                                                                                                                                                                 :      2.6482:      1.2000:      0.8651:      0.3349:      0.0700:     YES     : 315-18-4
#:Cc1cc(OP(=S)(OCC)OCC)nc(n1)C(C)C                                                                                                                                                                                                                                                                                                                                                                              :     10.4383:      2.8800:      2.8753:      0.0047:      3.0884:     YES     : 333-41-5
#:[O-][N+](=O)c1cc(cc([N+]([O-])=O)c1NC(C)CC)C(C)(C)C                                                                                                                                                                                                                                                                                                                                                           :     11.4836:      2.9000:      3.1451:     -0.2451:      0.0902:     YES     : 33629-47-9
#:[O-][N+](=O)c1cc(cc([N+]([O-])=O)c1N(CCC)CCC)C(C)C                                                                                                                                                                                                                                                                                                                                                            :     12.0137:      2.5900:      3.2818:     -0.6918:      0.0902:     YES     : 33820-53-0
#:Clc2ccc(C(OCC=C)Cn1ccnc1)c(Cl)c2                                                                                                                                                                                                                                                                                                                                                                              :      3.3643:      2.1700:      1.0499:      1.1201:      1.0992:     YES     : 35554-44-0
#:CCOP(=S)(OCC)OP(=S)(OCC)OCC                                                                                                                                                                                                                                                                                                                                                                                   :      7.7756:      2.5100:      2.1882:      0.3218:      6.0442:     NO      : 3689-24-5
#:ClCC(=O)N(CC(=O)OCC)c1c(cccc1CC)CC                                                                                                                                                                                                                                                                                                                                                                            :      7.8589:      2.0400:      2.2097:     -0.1697:      0.0744:     YES     : 38727-55-8
#:[O-][N+](=O)c1c(C)c(C)cc([N+]([O-])=O)c1NC(CC)CC                                                                                                                                                                                                                                                                                                                                                              :      9.8123:      3.3100:      2.7138:      0.5962:      0.0875:     YES     : 40487-42-1
#:CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n2cncn2                                                                                                                                                                                                                                                                                                                                                                          :      6.1443:      1.8600:      1.7673:      0.0927:      0.1086:     YES     : 43121-43-3
#:C/C(C)=C\CCC(\C)=C\CCC(\C)=C\CO                                                                                                                                                                                                                                                                                                                                                                               :      9.0907:      2.0900:      2.5276:     -0.4376:      4.0942:     YES     : 4602-84-0
#:Clc2cc(Cl)ccc2Oc1ccc(OC(C)C(=O)OC)cc1                                                                                                                                                                                                                                                                                                                                                                         :      7.8958:      2.2800:      2.2193:      0.0607:      1.0882:     YES     : 51338-27-3
#:OC(C(Cl)(Cl)Cl)P(=O)(OC)OC                                                                                                                                                                                                                                                                                                                                                                                    :      2.6208:      2.1600:      0.8581:      1.3019:      3.0393:     YES     : 52-68-6
#:S=C1SCN(C)CN1C                                                                                                                                                                                                                                                                                                                                                                                                :      3.2575:      1.0000:      1.0224:     -0.0224:      1.0457:     YES     : 533-74-4
#:Cl\C=C/CCl                                                                                                                                                                                                                                                                                                                                                                                                    :      4.3038:      1.4500:      1.2924:      0.1576:      3.0249:     YES     : 542-75-6
#:CC(C)(C)[C@@H](O)[C@H](Oc1ccc(Cl)cc1)n2cncn2                                                                                                                                                                                                                                                                                                                                                                  :      2.7586:      1.3200:      0.8936:      0.4264:      2.1047:     YES     : 55219-65-3
#:S=P(SCSP(=S)(OCC)OCC)(OCC)OCC                                                                                                                                                                                                                                                                                                                                                                                 :     11.3276:      2.8900:      3.1048:     -0.2148:      6.0567:     NO      : 563-12-2
#:CN(SN(C)C(=O)O\N=C(\C)SC)C(=O)O\N=C(\C)SC                                                                                                                                                                                                                                                                                                                                                                     :     11.3819:      2.0100:      3.1188:     -1.1088:      6.1046:     NO      : 59669-26-0
#:N#CSCSC#N                                                                                                                                                                                                                                                                                                                                                                                                     :     11.7697:      2.7300:      3.2189:     -0.4889:      0.0483:     YES     : 6317-18-6
#:Clc1cc(Cl)c(Cl)nc1OCC(=O)OCCOCCCC                                                                                                                                                                                                                                                                                                                                                                             :      6.3187:      2.7400:      1.8123:      0.9277:      1.0784:     YES     : 64700-56-7
#:CC(C)Oc1cccc(c1)NC(=O)c2ccccc2C(F)(F)F                                                                                                                                                                                                                                                                                                                                                                        :      8.8190:      1.7800:      2.4575:     -0.6775:      0.1226:     YES     : 66332-96-5
#:BrC(Br)(Br)[C@@H](Br)[C@H]3[C@@H](C(=O)O[C@H](C#N)c2cccc(Oc1ccccc1)c2)C3(C)C                                                                                                                                                                                                                                                                                                                                  :     25.8874:      5.6200:      6.8619:     -1.2419:     14.1728:     NO      : 66841-25-6
#:CC3(C)CN/C(=N\N=C(/C=C/c1ccc(cc1)C(F)(F)F)\C=C\c2ccc(cc2)C(F)(F)F)NC3                                                                                                                                                                                                                                                                                                                                         :     18.0355:      3.4900:      4.8357:     -1.3457:     11.2296:     NO      : 67485-29-4
#:CC2CN(CC(C)Cc1ccc(cc1)C(C)(C)C)CC(C)O2                                                                                                                                                                                                                                                                                                                                                                        :      8.0580:      1.9400:      2.2611:     -0.3211:      1.0755:     YES     : 67564-91-4
#:Cl\C(Cl)=C/C3C(C(=O)OC(C#N)c2ccc(F)c(Oc1ccccc1)c2)C3(C)C                                                                                                                                                                                                                                                                                                                                                      :     24.1241:      6.1600:      6.4069:     -0.2469:      4.1592:     YES     : 68359-37-5
#:FC(F)(F)c2cc(Cl)ccc2\N=C(/COCCC)n1ccnc1                                                                                                                                                                                                                                                                                                                                                                       :      7.6992:      2.7800:      2.1685:      0.6115:      5.1386:     YES     : 68694-11-1
#:C/C(C)=C\CCC(\C)=C\CCC(C)(O)C=C                                                                                                                                                                                                                                                                                                                                                                               :      5.8691:      2.0900:      1.6963:      0.3937:      3.0758:     YES     : 7212-44-4
#:CCCN(CCC)C(=O)SCC                                                                                                                                                                                                                                                                                                                                                                                             :      3.7552:      0.9800:      1.1508:     -0.1708:      0.0309:     YES     : 759-94-4
#:C\C(C)=C/C3C(C(=O)OCN2C(=O)C=1CCCCC=1C2=O)C3(C)C                                                                                                                                                                                                                                                                                                                                                              :     14.8534:      4.9500:      4.0146:      0.9354:      5.1253:     YES     : 7696-12-0
#:CCCCSP(=O)(SCCCC)SCCCC                                                                                                                                                                                                                                                                                                                                                                                        :      9.9822:      2.2700:      2.7576:     -0.4876:      3.0447:     YES     : 78-48-8
#:CC(O)(C=C)CC\C=C(\C)C                                                                                                                                                                                                                                                                                                                                                                                         :      2.4958:      0.7300:      0.8258:     -0.0958:      1.0519:     YES     : 78-70-6
#:[O-][N+](=O)c2cc(c(Cl)c(c2Nc1ncc(cc1Cl)C(F)(F)F)[N+]([O-])=O)C(F)(F)F                                                                                                                                                                                                                                                                                                                                         :     14.7873:      3.6300:      3.9975:     -0.3675:      1.2195:     YES     : 79622-59-6
#:Clc1c(c(Cl)c(Cl)c(Cl)c1Cl)[N+]([O-])=O                                                                                                                                                                                                                                                                                                                                                                        :      9.8976:      2.9700:      2.7358:      0.2342:      0.0830:     YES     : 82-68-8
#:Clc1cc(Cl)ccc1O[C@H](C)C(=O)OCC(CC)CCCC                                                                                                                                                                                                                                                                                                                                                                       :      6.7815:      1.6400:      1.9317:     -0.2917:      2.0622:     YES     : 865363-39-9
#:Cc1csc(C)c1N(C(=O)CCl)[C@@H](C)COC                                                                                                                                                                                                                                                                                                                                                                            :      5.5476:      2.0300:      1.6133:      0.4167:      4.0556:     YES     : 87674-68-8
#:Oc1cc(C)c(Cl)c(C)c1                                                                                                                                                                                                                                                                                                                                                                                           :      5.2053:      2.3100:      1.5250:      0.7850:      0.0496:     YES     : 88-04-0
#:Oc2ccccc2c1ccccc1                                                                                                                                                                                                                                                                                                                                                                                             :      7.5447:      1.6300:      2.1287:     -0.4987:      0.0568:     YES     : 90-43-7
#:c1cccc2ccccc12                                                                                                                                                                                                                                                                                                                                                                                                :      5.9672:      1.8100:      1.7216:      0.0884:      1.0408:     YES     : 91-20-3
#:CC(C)(C)c1ncc(OP(=S)(OCC)OC(C)C)cn1                                                                                                                                                                                                                                                                                                                                                                           :      6.6666:      2.1600:      1.9021:      0.2579:      3.0919:     YES     : 96182-53-5
#:FC(F)(F)c1nc(c(c(CC(C)C)c1C(=O)SC)C(=O)SC)C(F)F                                                                                                                                                                                                                                                                                                                                                               :     14.0911:      2.9400:      3.8179:     -0.8779:      1.1584:     YES     : 97886-45-8
