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



SMILES is used in the model

Data from SMILES-file (#TotalSet'.txt)
Threshold=5
The number of active SMILES attributes (ASA) =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 = 111.20

Intercept (c0) and slope (c1) calculated for each set individually:
Training set   : c0=   0.01065 c1=   0.21408
InvTraining set: c0=   0.51486 c1=   0.19498
Calibration set: c0=   0.71982 c1=   0.14688

Slope and intesept calculated with training set give the model:

Endpoint =   0.0106513 ( 0.0435015) +    0.2140784 ( 0.0034820) * 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
                                 :  0.4657:  0.4876:  0.6880
                                1:  0.0004:  0.0031:  0.0000
                                2:  0.0155:  0.0065:  0.0093
                                3:  0.0121:  0.0039:  0.0068
                                4:  0.0193:  0.0210:  0.0021
                                5:  0.0004:  0.0127:  0.0804
                                6:  0.0469:  0.0018:  0.0644
                                7:  0.0158:  0.0367:  0.0504
                                8:  0.1604:  0.0041:  0.0085
                                9:  0.0000:  0.0704:  0.0295
                               10:  0.0003:  0.0123:  0.0054
Rr2, i.e. average randomized R   :  0.0271:  0.0172:  0.0257
   CRp2=R*sqrt(R2-Rr2) [1]       :  0.4519:  0.4789:  0.6750:

 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          =    0.6880
r02         =    0.6879
rr02        =    0.5822
(r2-r02)/r2 =    0.0001 should be < 0.1 [1]
(r2-rr02)/r2=    0.1538 should be < 0.1 [1]
k           =    1.0122 should be 0.85 <  k < 1.15 [1]
kk          =    0.9272 should be 0.85 < kk < 1.15 [1]
Rm2(test)   =    0.6821 should be > 0.5 [2]

n           =      78
r2          =    0.6880
r02         =    0.5822
rr02        =    0.6879
(r2-r02)/r2 =    0.1538 should be < 0.1 [1]
(r2-rr02)/r2=    0.0001 should be < 0.1 [1]
k           =    0.9272 should be 0.85 <  k < 1.15 [1]
kk          =    1.0122 should be 0.85 < kk < 1.15 [1]
R*m2(test)  =    0.4642 should be > 0.5 [2]

Average Rm2 = 0.5732 should be larger 0.5 [3]
Delta Rm2 = 0.2179 should be lower 0.2 [3]
$$$
        :  n :  R2   :  CCC  :  IIC  :  CII  :  Q2   : CCCP  :  Q2F1 :  Q2F2 :  Q2F3 : <Rm2> :  RMSE  :    MAE :  F     
       A:  79: 0.4657: 0.6354: 0.6012: 0.7481: 0.4328: 0.0972:       :       :       :       :    1.19:    1.05:       67
       P:  77: 0.4876: 0.6628: 0.5715: 0.7365: 0.4599: 0.0715:       :       :       :       :    1.37:    1.16:       71
       C:  78: 0.6880: 0.8144: 0.8095: 0.8405: 0.6626: 0.5802: 0.5481: 0.5429: 0.8569: 0.5732:   0.662:   0.511:      168

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 ] =       5.3494
 AD = Applicability domain

 :SMILES                                                                                                                                                                                                                                                                                                                                                                                                        :   DCW(5,15):        Expr:        Calc:   Expr-Calc:DefectSMILES:     AD      : ID 
+:CN(C)C=O                                                                                                                                                                                                                                                                                                                                                                                                      :     -0.6323:     -1.9900:     -0.1247:     -1.8653:      0.0146:     YES     : 68-12-2
+:Clc1cc(Cl)ccc1OCC(=O)OC(C)C                                                                                                                                                                                                                                                                                                                                                                                   :      8.2682:      2.5800:      1.7807:      0.7993:      1.0541:     YES     : 94-11-1
+:O=S(=O)(NC(=O)Nc1nc(OC)cc(OC)n1)c2ncccc2C(F)(F)F                                                                                                                                                                                                                                                                                                                                                              :      5.0727:      0.5500:      1.0966:     -0.5466:      0.1806:     YES     : 104040-78-0
+:O=C(OC)Nc1nc2ccccc2n1                                                                                                                                                                                                                                                                                                                                                                                         :     -0.3497:      2.1600:     -0.0642:      2.2242:      0.0831:     YES     : 10605-21-7
+:O=C(\C=C(/c1ccc(Cl)cc1)c2ccc(OC)c(OC)c2)N3CCOCC3                                                                                                                                                                                                                                                                                                                                                              :     14.9964:      1.8000:      3.2211:     -1.4211:      4.1276:     YES     : 110488-70-5
+:CC(=O)CCCCCCCCC                                                                                                                                                                                                                                                                                                                                                                                               :      1.5179:      1.7500:      0.3356:      1.4144:      0.0193:     YES     : 112-12-9
+:CCC(CCCC)CN2C(=O)[C@@H]3[C@H]1C[C@H](C=C1)[C@@H]3C2=O                                                                                                                                                                                                                                                                                                                                                         :      8.8504:      3.2100:      1.9053:      1.3047:      9.0703:     NO      : 113-48-4
+:CC(C)Oc1ccccc1OC(=O)NC                                                                                                                                                                                                                                                                                                                                                                                        :      7.4508:      1.7500:      1.6057:      0.1443:      1.0496:     YES     : 114-26-1
+:CC(C)(\C=N\OC(=O)NC)SC                                                                                                                                                                                                                                                                                                                                                                                        :      3.6821:      2.5300:      0.7989:      1.7311:      3.0497:     YES     : 116-06-3
+:O=C(OC)CSc3cc(/N=C1/SC(=O)N2CCCCN12)c(F)cc3Cl                                                                                                                                                                                                                                                                                                                                                                 :     12.4800:      3.9700:      2.6823:      1.2877:      8.1292:     NO      : 117337-19-6
+:Clc2c(C(=O)NCc1ccc(cc1)C(C)(C)C)n(C)nc2CC                                                                                                                                                                                                                                                                                                                                                                     :     13.3867:      4.2700:      2.8765:      1.3935:      0.1161:     YES     : 119168-77-3
+:FC(F)(F)S(=O)c1c(N)n(nc1C#N)c2c(Cl)cc(cc2Cl)C(F)(F)F                                                                                                                                                                                                                                                                                                                                                          :     20.9915:      3.2500:      4.5045:     -1.2545:      2.2117:     YES     : 120068-37-3
+:CC(C)(C)c1ccc(cc1)CCOc3ncnc2ccccc23                                                                                                                                                                                                                                                                                                                                                                           :     12.6457:      4.4300:      2.7178:      1.7122:      2.1170:     YES     : 120928-09-8
+:CN1CCCC1                                                                                                                                                                                                                                                                                                                                                                                                      :      0.3391:     -1.5500:      0.0832:     -1.6332:      0.0251:     YES     : 120-94-5
+:Cc2cc(nc(Nc1ccccc1)n2)C3CC3                                                                                                                                                                                                                                                                                                                                                                                   :     14.9261:      1.9700:      3.2060:     -1.2360:      0.1108:     YES     : 121552-61-2
+:CCOCn1c(c(C#N)c(Br)c1C(F)(F)F)c2ccc(Cl)cc2                                                                                                                                                                                                                                                                                                                                                                    :     15.6327:      4.7400:      3.3573:      1.3827:      3.1632:     YES     : 122453-73-0
+:Brc1c(C#N)c(nc1C(F)(F)F)c2ccc(Cl)cc2                                                                                                                                                                                                                                                                                                                                                                          :     18.3860:      5.4300:      3.9467:      1.4833:      1.1563:     YES     : 122454-29-9
+:O=[N+]([O-])C(CO)(CO)CO                                                                                                                                                                                                                                                                                                                                                                                       :      5.3887:     -0.4400:      1.1643:     -1.6043:      0.0337:     YES     : 126-11-4
+:O=C(O)c1ccccc1C(=O)Nc3cccc2ccccc23                                                                                                                                                                                                                                                                                                                                                                            :     10.4084:      0.5800:      2.2389:     -1.6589:      1.1090:     YES     : 132-66-1
+:ClC(Cl)(Cl)SN2C(=O)c1ccccc1C2=O                                                                                                                                                                                                                                                                                                                                                                               :     18.2793:      4.3000:      3.9239:      0.3761:      2.0879:     YES     : 133-07-3
+:Cc1cccc(c1)C(=O)N(CC)CC                                                                                                                                                                                                                                                                                                                                                                                       :      5.7707:      0.4300:      1.2460:     -0.8160:      0.0518:     YES     : 134-62-3
+:[O-][N+](=O)/N=C2\NCCN2Cc1cnc(Cl)cc1                                                                                                                                                                                                                                                                                                                                                                          :      7.6036:      0.0500:      1.6384:     -1.5884:      5.0927:     YES     : 138261-41-3
+:CC1=CCC(CC1)C(C)=C                                                                                                                                                                                                                                                                                                                                                                                            :      7.9989:      0.2300:      1.7230:     -1.4930:      0.0475:     YES     : 138-86-3
+:O=C(c2cnoc2C1CC1)c3ccc(cc3S(C)(=O)=O)C(F)(F)F                                                                                                                                                                                                                                                                                                                                                                 :     11.6053:      0.3500:      2.4951:     -2.1451:      4.1658:     YES     : 141112-29-0
+:CNC(=O)Oc1cccc2CC(C)(C)Oc12                                                                                                                                                                                                                                                                                                                                                                                   :      9.0430:      2.7200:      1.9466:      0.7734:      1.0640:     YES     : 1563-66-2
+:O=S3CCON=C3c1cc2ccccc2s1                                                                                                                                                                                                                                                                                                                                                                                      :     13.3394:      3.7600:      2.8663:      0.8937:      5.0709:     YES     : 163269-30-5
+:Brc1cc(cc(Br)c1O)C#N                                                                                                                                                                                                                                                                                                                                                                                          :     14.9976:      2.1200:      3.2213:     -1.1013:      4.0751:     YES     : 1689-84-5
+:O=C(OC)N(OC)c3ccccc3COc1ccn(n1)c2ccc(Cl)cc2                                                                                                                                                                                                                                                                                                                                                                   :     17.4934:      4.8000:      3.7556:      1.0444:      0.1570:     YES     : 175013-18-0
+:Clc1c(C(=O)OC)c(Cl)c(Cl)c(C(=O)OC)c1Cl                                                                                                                                                                                                                                                                                                                                                                        :      9.3997:      1.7000:      2.0229:     -0.3229:      0.0772:     YES     : 1861-32-1
+:CC(C)N(CCC(=O)OCC)SN(C)C(=O)Oc1cccc2CC(C)(C)Oc12                                                                                                                                                                                                                                                                                                                                                              :     18.4082:      3.6200:      3.9514:     -0.3314:      1.1087:     YES     : 1861-40-1
+:Clc1nc(NCC)nc(NC(C)C)n1                                                                                                                                                                                                                                                                                                                                                                                       :      4.6101:      1.6100:      0.9976:      0.6124:      0.0899:     YES     : 1912-24-9
+:CC(C)N(C(=O)CCl)c1ccccc1                                                                                                                                                                                                                                                                                                                                                                                      :      9.4033:      3.1000:      2.0237:      1.0763:      0.0540:     YES     : 1918-16-7
+:ClC(Cl)(Cl)c1cccc(Cl)n1                                                                                                                                                                                                                                                                                                                                                                                       :     13.9625:      1.7600:      2.9997:     -1.2397:      0.0678:     YES     : 1929-82-4
+:O=C2OC(=NN2c1cc(OC(C)C)c(Cl)cc1Cl)C(C)(C)C                                                                                                                                                                                                                                                                                                                                                                    :     12.4239:      2.5200:      2.6703:     -0.1503:      3.0845:     YES     : 19666-30-9
+:O=C2CC(OC(=O)C1C(/C=C(\C)C)C1(C)C)C(C)=C2CC#C                                                                                                                                                                                                                                                                                                                                                                 :     15.1699:      4.4000:      3.2582:      1.1418:      3.1155:     YES     : 23031-36-9
+:CCOP(=S)(OCC)SCN1c2ccc(Cl)cc2OC1=O                                                                                                                                                                                                                                                                                                                                                                            :     12.9675:      2.7700:      2.7867:     -0.0167:      4.0911:     YES     : 2310-17-0
+:Clc2cccc(Cl)c2C(=O)NCc1ncc(cc1Cl)C(F)(F)F                                                                                                                                                                                                                                                                                                                                                                     :     11.0293:      3.0400:      2.3718:      0.6682:      0.1436:     YES     : 239110-15-7
+:Clc1cc(cc(Cl)c1)C(=O)NC(C)(C)C#C                                                                                                                                                                                                                                                                                                                                                                              :     10.4552:      1.3800:      2.2489:     -0.8689:      0.0760:     YES     : 23950-58-5
+:Clc1cc(OCC(=O)OCCCCCC(C)C)c(Cl)cc1Cl                                                                                                                                                                                                                                                                                                                                                                          :     10.0299:      1.3400:      2.1578:     -0.8178:      0.0698:     YES     : 25168-15-4
+:ClC(Cl)(Cl)c1nc(OCC)sn1                                                                                                                                                                                                                                                                                                                                                                                       :      6.7110:      2.5100:      1.4473:      1.0627:      3.0690:     YES     : 2593-15-9
+:C/C(C)=C/C3C(C(=O)OCc2cccc(Oc1ccccc1)c2)C3(C)C                                                                                                                                                                                                                                                                                                                                                                :     23.0023:      4.3200:      4.9350:     -0.6150:      5.1122:     YES     : 26002-80-2
+:CS(=O)(=O)Oc1cc2c(cc1)OC(OCC)C2(C)C                                                                                                                                                                                                                                                                                                                                                                           :      9.9841:      1.4000:      2.1480:     -0.7480:      0.0829:     YES     : 26225-79-6
+:Clc1ccc(CSC(=O)N(CC)CC)cc1                                                                                                                                                                                                                                                                                                                                                                                    :     10.2308:      2.3500:      2.2009:      0.1491:      0.0625:     YES     : 28249-77-6
+:CC(C)(C)CC(=O)OC2=C(C(=O)OC12CCCC1)c3c(C)cc(C)cc3C                                                                                                                                                                                                                                                                                                                                                            :     12.2178:      4.3400:      2.6262:      1.7138:      2.1214:     YES     : 283594-90-1
+:ClC(Cl)C(Cl)(Cl)SN1C(=O)[C@H]2CC=CC[C@H]2C1=O                                                                                                                                                                                                                                                                                                                                                                 :     18.6348:      2.8400:      3.9999:     -1.1599:      2.1062:     YES     : 2939-80-2
+:CC[C@@H](C)N1C(=O)C(Br)=C(C)NC1=O                                                                                                                                                                                                                                                                                                                                                                             :      8.7539:      0.8600:      1.8847:     -1.0247:      3.0745:     YES     : 314-40-9
+:[O-][N+](=O)c1cc(cc([N+]([O-])=O)c1N(CCCl)CCC)C(F)(F)F                                                                                                                                                                                                                                                                                                                                                        :     17.9712:      4.4700:      3.8579:      0.6121:      0.1312:     YES     : 33245-39-5
+:N#CCCC(Br)(CBr)C#N                                                                                                                                                                                                                                                                                                                                                                                            :     16.0815:      2.1800:      3.4534:     -1.2734:      4.0675:     YES     : 35691-65-7
+:Clc1ccc(cc1)C(OCC#C)C(=O)NCCc2ccc(OCC#C)c(OC)c2                                                                                                                                                                                                                                                                                                                                                               :     12.6923:      1.9700:      2.7278:     -0.7578:      0.1232:     YES     : 374726-62-2
+:ClC(Cl)C(=O)N(CC=C)CC=C                                                                                                                                                                                                                                                                                                                                                                                       :      6.3667:      0.1700:      1.3736:     -1.2036:      0.0459:     YES     : 37764-25-3
+:O=C(Oc1c(cc(cc1[N+]([O-])=O)[N+]([O-])=O)C(C)CCCCCC)\C=C\C                                                                                                                                                                                                                                                                                                                                                    :     18.9943:      4.2000:      4.0769:      0.1231:      1.1278:     YES     : 39300-45-3
+:CC(C)n1nc(OP(=S)(OC)OC)nc1Cl                                                                                                                                                                                                                                                                                                                                                                                  :     13.1716:      4.1800:      2.8304:      1.3496:      3.0931:     YES     : 42509-83-1
+:Clc1ccc(cc1)C(C(C)C)C(=O)OC(C#N)c3cccc(Oc2ccccc2)c3                                                                                                                                                                                                                                                                                                                                                           :     21.6185:      6.2100:      4.6387:      1.5713:      0.1491:     YES     : 51630-58-1
+:[O-][N+](=O)C(Br)(CO)CO                                                                                                                                                                                                                                                                                                                                                                                       :      9.3211:      1.0000:      2.0061:     -1.0061:      2.0439:     YES     : 52-51-7
+:CC(=O)OCCCCCC\C=C/CC\C=C\CCCC                                                                                                                                                                                                                                                                                                                                                                                 :      4.7843:      0.4700:      1.0349:     -0.5649:      2.0800:     YES     : 53042-79-8
+:Cc2cc(C)nc(Nc1ccccc1)n2                                                                                                                                                                                                                                                                                                                                                                                       :      7.3644:      1.2900:      1.5872:     -0.2972:      0.0892:     YES     : 53112-28-0
+:BrCC(=O)OCc1ccccc1                                                                                                                                                                                                                                                                                                                                                                                            :      9.7969:      3.2600:      2.1080:      1.1520:      1.0515:     YES     : 5437-45-6
+:CC(C)(C)[C@H](O)[C@H](Oc1ccc(cc1)c2ccccc2)n3cncn3                                                                                                                                                                                                                                                                                                                                                             :     12.0473:      2.1900:      2.5897:     -0.3997:      4.1337:     YES     : 55179-31-2
+:CCOc2nc(nc(NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC)n2)NC                                                                                                                                                                                                                                                                                                                                                              :     12.6795:      3.9500:      2.7251:      1.2249:      0.1554:     YES     : 55283-68-6
+:C\N=C=S                                                                                                                                                                                                                                                                                                                                                                                                       :      4.6384:      3.1500:      1.0036:      2.1464:      1.0242:     YES     : 556-61-6
+:CCOP(=S)(OCC)Oc1ccc2c(c1)OC(=O)C(Cl)=C2C                                                                                                                                                                                                                                                                                                                                                                      :     13.4792:      1.7900:      2.8962:     -1.1062:      3.0910:     YES     : 56-72-4
+:C[C@@H](N(C(=O)COC)c1c(C)cccc1C)C(=O)OC                                                                                                                                                                                                                                                                                                                                                                       :      7.6788:      0.3300:      1.6545:     -1.3245:      1.0707:     YES     : 57837-19-1
+:O=C1NC(C)=C(Cl)C(=O)N1C(C)(C)C                                                                                                                                                                                                                                                                                                                                                                                :      5.5204:      0.6700:      1.1925:     -0.5225:      0.0630:     YES     : 5902-51-2
+:O[C@@](c1ccccc1Cl)(c2cncnc2)c3ccc(Cl)cc3                                                                                                                                                                                                                                                                                                                                                                      :     11.8996:      2.0300:      2.5581:     -0.5281:      1.1381:     YES     : 60168-88-9
+:Clc2cccc(F)c2CN(CC)c1c(cc(cc1[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O                                                                                                                                                                                                                                                                                                                                               :     16.4266:      4.2400:      3.5272:      0.7128:      0.1754:     YES     : 62924-70-3
+:ClC=1SN(CCCCCCCC)C(=O)C=1Cl                                                                                                                                                                                                                                                                                                                                                                                   :     16.5258:      5.0200:      3.5485:      1.4715:      1.0705:     YES     : 64359-81-5
+:O=Cc1ccccc1C=O                                                                                                                                                                                                                                                                                                                                                                                                :      7.3160:      3.2700:      1.5769:      1.6931:      0.0448:     YES     : 643-79-8
+:Br/C(=C/c1ccccc1)[N+]([O-])=O                                                                                                                                                                                                                                                                                                                                                                                 :     16.2627:      3.9300:      3.4921:      0.4379:      4.0674:     YES     : 7166-19-0
+:O=C(OCC)NCCOc1ccc(cc1)Oc2ccccc2                                                                                                                                                                                                                                                                                                                                                                               :      9.5653:      2.6600:      2.0584:      0.6016:      0.0872:     YES     : 72490-01-8
+:O=S(=O)(NCCSP(=S)(OC(C)C)OC(C)C)c1ccccc1                                                                                                                                                                                                                                                                                                                                                                      :     19.1455:      2.5600:      4.1093:     -1.5493:      3.0856:     YES     : 741-58-2
+:OC(Cn1cncn1)(c2ccccc2F)c3ccc(F)cc3                                                                                                                                                                                                                                                                                                                                                                            :      7.7792:      0.6900:      1.6760:     -0.9860:      2.1552:     YES     : 76674-21-0
+:OC(C(Cc1ccc(Cl)cc1)n2cncn2)C(C)(C)C                                                                                                                                                                                                                                                                                                                                                                           :     10.1935:      1.0200:      2.1929:     -1.1729:      0.1081:     YES     : 76738-62-0
+:CSc1nc(NCC)nc(NC(C)C)n1                                                                                                                                                                                                                                                                                                                                                                                       :      7.5384:      1.8000:      1.6245:      0.1755:      1.0920:     YES     : 834-12-8
+:Clc3ccc(/N=C(/SCc1ccc(Cl)cc1)Cn2cncn2)c(Cl)c3                                                                                                                                                                                                                                                                                                                                                                 :     14.5654:      1.3800:      3.1288:     -1.7488:      5.1554:     YES     : 87392-12-9
+:ClN1C(=O)N(Cl)C(=O)N(Cl)C1=O                                                                                                                                                                                                                                                                                                                                                                                  :      4.1490:      2.8000:      0.8989:      1.9011:      1.0708:     YES     : 87-90-1
+:O=C(Nc1nc(cc(Cl)n1)OC)NS(=O)(=O)c2ccccc2C(=O)OCC                                                                                                                                                                                                                                                                                                                                                              :      8.9311:      1.6900:      1.9226:     -0.2326:      0.1520:     YES     : 90982-32-4
+:OC(Cn1cncn1)(C(C)C2CC2)c3ccc(Cl)cc3                                                                                                                                                                                                                                                                                                                                                                           :      9.1525:      1.1900:      1.9700:     -0.7800:      1.1374:     YES     : 94361-06-5
+:Clc1cc(C)c(OCC(=O)O)cc1                                                                                                                                                                                                                                                                                                                                                                                       :      3.5781:      0.3500:      0.7766:     -0.4266:      0.0476:     YES     : 94-74-6
+:O=C1SC(=NN1CSP(=S)(OC)OC)OC                                                                                                                                                                                                                                                                                                                                                                                   :     11.6425:      4.4800:      2.5031:      1.9769:      5.0666:     YES     : 950-37-8
-:CCCc1cc2OCOc2cc1COCCOCCOCCCC                                                                                                                                                                                                                                                                                                                                                                                  :      9.7558:      1.7400:      2.0992:     -0.3592:      1.0723:     YES     : 51-03-6
-:ClC(Cl)(Cl)[N+]([O-])=O                                                                                                                                                                                                                                                                                                                                                                                       :     10.4175:      4.5000:      2.2408:      2.2592:      0.0404:     YES     : 76-06-2
-:O=C1c2ccccc2SN1CCCC                                                                                                                                                                                                                                                                                                                                                                                           :      9.4271:      3.0900:      2.0288:      1.0612:      1.0666:     YES     : 4299-07-4
-:ClNc1nc(NCl)nc(NCl)n1                                                                                                                                                                                                                                                                                                                                                                                         :      3.5852:      2.0600:      0.7782:      1.2818:      3.0925:     YES     : 7673-09-8
-:Clc3cc(ccc3NC(C(=O)OC(C#N)c2cccc(Oc1ccccc1)c2)C(C)C)C(F)(F)F                                                                                                                                                                                                                                                                                                                                                  :     22.8286:      5.7400:      4.8978:      0.8422:      1.1926:     YES     : 102851-06-9
-:O=C4C=1CCCCC=1C(=O)N4c2cc3c(cc2F)OCC(=O)N3CC#C                                                                                                                                                                                                                                                                                                                                                                :     14.8336:      2.1900:      3.1862:     -0.9962:      8.1439:     NO      : 103361-09-7
-:O=C(OCc2cc(Cc1ccccc1)oc2)C3C(/C=C(\C)C)C3(C)C                                                                                                                                                                                                                                                                                                                                                                 :     21.8716:      5.6200:      4.6929:      0.9271:      7.1130:     NO      : 10453-86-8
-:O=C\C=C\c1ccccc1                                                                                                                                                                                                                                                                                                                                                                                              :      7.6849:      1.9000:      1.6558:      0.2442:      1.0588:     YES     : 104-55-2
-:CC(C)CCC(C)(CC)C(=O)NC                                                                                                                                                                                                                                                                                                                                                                                        :      2.8373:      0.4100:      0.6181:     -0.2081:      0.0309:     YES     : 105726-67-8
-:CC1OC(C)OC(C)OC(C)O1                                                                                                                                                                                                                                                                                                                                                                                          :      2.8617:      0.4100:      0.6233:     -0.2133:      2.0317:     YES     : 108-62-3
-:Clc2ncc(CN1CCS\C1=N\C#N)cc2                                                                                                                                                                                                                                                                                                                                                                                   :      7.8040:      0.9200:      1.6813:     -0.7613:      2.1139:     YES     : 111988-49-9
-:ClC2=C(Cl)C3(Cl)C1COS(=O)OCC1C2(Cl)C3(Cl)Cl                                                                                                                                                                                                                                                                                                                                                                   :     24.8759:      5.6900:      5.3360:      0.3540:      4.1181:     YES     : 115-29-7
-:O=C1N(Cl)C(=O)N(Cl)C1(C)C                                                                                                                                                                                                                                                                                                                                                                                     :      3.8646:      2.3400:      0.8380:      1.5020:      0.0600:     YES     : 118-52-5
-:O=C1SSC(Cl)=C1Cl                                                                                                                                                                                                                                                                                                                                                                                              :     11.8041:      4.1300:      2.5376:      1.5924:      2.0474:     YES     : 1192-52-5
-:N#Cc2nc(Cl)c(c1ccc(C)cc1)n2S(=O)(=O)N(C)C                                                                                                                                                                                                                                                                                                                                                                     :     11.3861:      4.9900:      2.4482:      2.5418:      1.1214:     YES     : 120116-88-3
-:Clc1cc(Cl)ccc1OC(C)C(=O)O                                                                                                                                                                                                                                                                                                                                                                                     :      7.8304:      2.6700:      1.6870:      0.9830:      1.0508:     YES     : 120-36-5
-:CC2(OC(=O)N(Nc1ccccc1)C2=O)c4ccc(Oc3ccccc3)cc4                                                                                                                                                                                                                                                                                                                                                                :     13.3446:      4.4900:      2.8674:      1.6226:      7.1372:     NO      : 131807-57-3
-:O=C(SC)c1cccc2nnsc12                                                                                                                                                                                                                                                                                                                                                                                          :      6.6392:      2.3800:      1.4320:      0.9480:      5.0570:     YES     : 135158-54-2
-:O=C(OCC)C2(C)CC(=NN2c1ccc(Cl)cc1Cl)C(=O)OCC                                                                                                                                                                                                                                                                                                                                                                   :     12.0858:      1.9500:      2.5980:     -0.6480:      2.0882:     YES     : 135590-91-9
-:O=C(OCCC)c1cnc(cc1)C(=O)OCCC                                                                                                                                                                                                                                                                                                                                                                                  :      2.3322:      2.4000:      0.5099:      1.8901:      0.0681:     YES     : 136-45-8
-:n1c3ccccc3nc1c2cscn2                                                                                                                                                                                                                                                                                                                                                                                          :      6.6869:      2.5600:      1.4422:      1.1178:      4.0933:     YES     : 148-79-8
-:Clc1cc(cc(Cl)c1C)C(=O)NC(C)(CC)C(=O)CCl                                                                                                                                                                                                                                                                                                                                                                       :     11.7975:      3.3300:      2.5362:      0.7938:      0.0836:     YES     : 156052-68-5
-:O=C1N(Cl)C(=O)N(Br)C1(C)C                                                                                                                                                                                                                                                                                                                                                                                     :      6.0652:      2.5100:      1.3091:      1.2009:      2.0692:     YES     : 16079-88-2
-:CC(C)(/C=N/OC(=O)NC)S(C)(=O)=O                                                                                                                                                                                                                                                                                                                                                                                :      4.3270:      0.7200:      0.9370:     -0.2170:      4.0491:     YES     : 1646-88-4
-:ClCCP(=O)(O)O                                                                                                                                                                                                                                                                                                                                                                                                 :     -0.0466:      0.0800:      0.0007:      0.0793:      3.0169:     YES     : 16672-87-0
-:S=C3N=CNN3CC(O)(Cc1ccccc1Cl)C2(Cl)CC2                                                                                                                                                                                                                                                                                                                                                                         :     20.6418:      2.2700:      4.4296:     -2.1596:      3.0983:     YES     : 178928-70-6
-:O=S(N)(=O)c1cc(c(c(c1)[N+]([O-])=O)N(CCC)CCC)[N+]([O-])=O                                                                                                                                                                                                                                                                                                                                                     :     13.8751:      2.0300:      2.9810:     -0.9510:      0.1155:     YES     : 19044-88-3
-:Clc1cc(Cl)ccc1OCC(=O)OCC(CC)CCCC                                                                                                                                                                                                                                                                                                                                                                              :      8.7235:      0.5400:      1.8782:     -1.3382:      1.0609:     YES     : 1928-43-4
-:Cc1ccc(cc1)S(=O)(=O)C(I)I                                                                                                                                                                                                                                                                                                                                                                                     :      8.6585:      3.5100:      1.8642:      1.6458:      5.0526:     YES     : 20018-09-1
-:O=C1C(=NN=C(SC)N1N)C(C)(C)C                                                                                                                                                                                                                                                                                                                                                                                   :      5.3243:      0.4500:      1.1505:     -0.7005:      1.0661:     YES     : 21087-64-9
-:ClC1(C(Cl)=C(Cl)C(Cl)=C1Cl)C2(Cl)C(Cl)=C(Cl)C(Cl)=C2Cl                                                                                                                                                                                                                                                                                                                                                        :     28.4880:      3.9800:      6.1093:     -2.1293:      1.1209:     YES     : 2227-17-0
-:CNC(=O)Oc1cccc2OC(C)(C)Oc12                                                                                                                                                                                                                                                                                                                                                                                   :      9.2024:      2.1600:      1.9807:      0.1793:      2.0609:     YES     : 22781-23-3
-:C\C=C\C2C(C(=O)OCc1c(F)c(F)c(COC)c(F)c1F)C2(C)C                                                                                                                                                                                                                                                                                                                                                               :     12.1218:      5.4800:      2.6057:      2.8743:      1.1660:     YES     : 240494-70-6
-:O=C1c2ccccc2SN1C                                                                                                                                                                                                                                                                                                                                                                                              :      9.1539:      2.8400:      1.9703:      0.8697:      1.0625:     YES     : 2527-66-4
-:O=C(OC)C3(O)c1ccccc1c2ccc(Cl)cc23                                                                                                                                                                                                                                                                                                                                                                             :     12.8098:      1.9900:      2.7530:     -0.7630:      2.0840:     YES     : 2536-31-4
-:O=C1C=CSN1CCCCCCCC                                                                                                                                                                                                                                                                                                                                                                                            :     10.2730:      3.5100:      2.2099:      1.3001:      0.0633:     YES     : 26530-20-1
-:CSc2nc(NC1CC1)nc(NC(C)(C)C)n2                                                                                                                                                                                                                                                                                                                                                                                 :      6.1138:      2.4800:      1.3195:      1.1605:      1.1092:     YES     : 28159-98-0
-:O=C(OCc2cc(Cc1ccccc1)oc2)[C@@H]3[C@@H](/C=C(\C)C)C3(C)C                                                                                                                                                                                                                                                                                                                                                       :     18.8993:      5.7400:      4.0566:      1.6834:     11.1033:     NO      : 28434-01-7
-:Clc1cc(Cl)c(Cl)nc1OP(=S)(OCC)OCC                                                                                                                                                                                                                                                                                                                                                                              :     13.6872:      4.1100:      2.9408:      1.1692:      4.0792:     YES     : 2921-88-2
-:O=C(C)NP(=O)(OC)SC                                                                                                                                                                                                                                                                                                                                                                                            :      3.2949:     -0.6000:      0.7160:     -1.3160:      3.0330:     YES     : 30560-19-1
-:CCCOP(=S)(OP(=S)(OCCC)OCCC)OCCC                                                                                                                                                                                                                                                                                                                                                                               :     10.2524:      3.5700:      2.2055:      1.3645:      6.0496:     NO      : 3244-90-4
-:Clc1ccc(NC(=O)N(C)C)cc1Cl                                                                                                                                                                                                                                                                                                                                                                                     :      5.9464:      2.0800:      1.2836:      0.7964:      0.0581:     YES     : 330-54-1
-:COP(=S)(OC)Oc1ccc(cc1)Sc2ccc(cc2)OP(=S)(OC)OC                                                                                                                                                                                                                                                                                                                                                                 :     20.2577:      1.6900:      4.3474:     -2.6574:      7.1108:     NO      : 3383-96-8
-:Clc2ccc(NC(=O)NC(=O)c1c(F)cccc1F)cc2                                                                                                                                                                                                                                                                                                                                                                          :      3.9684:      0.3500:      0.8602:     -0.5102:      1.1052:     YES     : 35367-38-5
-:OCCSCCCCCCCC                                                                                                                                                                                                                                                                                                                                                                                                  :      4.8112:      1.8200:      1.0406:      0.7794:      0.0238:     YES     : 3547-33-9
-:Brc1cc(cc(Br)c1OC(=O)CCC)C#N                                                                                                                                                                                                                                                                                                                                                                                  :     17.0321:      4.0800:      3.6569:      0.4231:      4.0868:     YES     : 3861-41-4
-:Brc1cc(Cl)c(OP(=O)(OCC)SCCC)cc1                                                                                                                                                                                                                                                                                                                                                                               :     12.5598:      4.1700:      2.6994:      1.4706:      4.0755:     YES     : 41198-08-7
-:O=C1OCC(CC)O1                                                                                                                                                                                                                                                                                                                                                                                                 :      1.3798:     -0.6000:      0.3060:     -0.9060:      2.0247:     YES     : 4437-85-8
-:CC(C)CCCCCCCCCCCCCCCOCCOCCO                                                                                                                                                                                                                                                                                                                                                                                   :      3.7113:      0.5600:      0.8052:     -0.2452:      0.0386:     YES     : 52292-17-8
-:O=C(NCCCC)OCC#CI                                                                                                                                                                                                                                                                                                                                                                                              :      2.4747:      3.5900:      0.5404:      3.0496:      2.0349:     YES     : 55406-53-6
-:Clc1cc(Cl)c(Cl)nc1OP(=S)(OC)OC                                                                                                                                                                                                                                                                                                                                                                                :     13.5051:      4.4100:      2.9018:      1.5082:      4.0765:     YES     : 5598-13-0
-:N#C\C(=N\OC)C(=O)NC(=O)NCC                                                                                                                                                                                                                                                                                                                                                                                    :      2.4907:      0.5100:      0.5439:     -0.0339:      2.0653:     YES     : 57966-95-7
-:O=[N+]([O-])\C=C1\NCCCS1                                                                                                                                                                                                                                                                                                                                                                                      :      8.9096:      0.1400:      1.9180:     -1.7780:      4.0588:     YES     : 58842-20-9
-:Clc1nc(NCC)nc(NC(C)(C)C)n1                                                                                                                                                                                                                                                                                                                                                                                    :      5.2391:      1.8300:      1.1322:      0.6978:      0.0941:     YES     : 5915-41-3
-:CN1C=C(C(=O)C(=C1)c2cc(ccc2)C(F)(F)F)c3ccccc3                                                                                                                                                                                                                                                                                                                                                                 :     14.0642:      1.8100:      3.0215:     -1.2115:      0.1627:     YES     : 59756-60-4
-:COP(=O)(OC)O\C=C(\Cl)Cl                                                                                                                                                                                                                                                                                                                                                                                       :      2.2810:      3.3400:      0.4990:      2.8410:      6.0426:     NO      : 62-73-7
-:Clc3cc(ccc3NC(C(=O)OC(C#N)c2cccc(Oc1ccccc1)c2)C(C)C)C(F)(F)F                                                                                                                                                                                                                                                                                                                                                  :     22.8286:      5.2400:      4.8978:      0.3422:      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~:     25.2729:      5.3800:      5.4210:     -0.0410:     99.2760:     NO      : 71751-41-2
-:O=C2CN(CC#C)C(=O)N2COC(=O)C1C(/C=C(\C)C)C1(C)C                                                                                                                                                                                                                                                                                                                                                                :     11.3558:      3.9000:      2.4417:      1.4583:      4.1182:     YES     : 72963-72-5
-:CCC\C(NOCC)=C1/C(=O)CC(CC(C)SCC)CC1=O                                                                                                                                                                                                                                                                                                                                                                         :     13.6622:      0.2800:      2.9354:     -2.6554:      3.0908:     YES     : 74051-80-2
-:CCC12COCN2COC1                                                                                                                                                                                                                                                                                                                                                                                                :      1.4270:     -0.1900:      0.3161:     -0.5061:      2.0409:     YES     : 7747-35-5
-:CCOc1ccc(cc1)C(C)(C)COCc3cc(Oc2ccccc2)ccc3                                                                                                                                                                                                                                                                                                                                                                    :     21.2161:      5.0600:      4.5526:      0.5074:      0.1321:     YES     : 80844-07-1
-:C[C@@]1(N=C(NC1=O)c2ncc(CC)cc2C(=O)O)C(C)C                                                                                                                                                                                                                                                                                                                                                                    :      0.6336:     -0.0800:      0.1463:     -0.2263:      1.1021:     YES     : 81335-77-5
-:C=C(C)[C@@H]2Oc3ccc1C(=O)[C@H]4c5cc(OC)c(OC)cc5OC[C@H]4Oc1c3C2                                                                                                                                                                                                                                                                                                                                                :     21.7492:      5.1500:      4.6667:      0.4833:     16.1249:     NO      : 83-79-4
-:Cc1cc(C)nn1CO                                                                                                                                                                                                                                                                                                                                                                                                 :      7.1014:      0.0100:      1.5309:     -1.5209:      1.0533:     YES     : 85264-33-1
-:O=C(Nc1nc(cc(OC(F)F)n1)OC(F)F)NS(=O)(=O)c2ccccc2C(=O)OC                                                                                                                                                                                                                                                                                                                                                       :     10.7158:      0.3500:      2.3047:     -1.9547:      0.2046:     YES     : 86209-51-0
-:O=C(O)Cc2cccc1ccccc12                                                                                                                                                                                                                                                                                                                                                                                         :      7.2132:      0.8200:      1.5548:     -0.7348:      1.0539:     YES     : 86-87-3
-:Clc1c(O)c(Cl)c(Cl)c(Cl)c1Cl                                                                                                                                                                                                                                                                                                                                                                                   :      8.7771:      3.5500:      1.8896:      1.6604:      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                                                                                                                                                                                                                                                                                                                                     :     23.7423:      6.2700:      5.0934:      1.1766:      8.1680:     NO      : 91465-08-6
-:CCOc1ccc2NC(C)(C)C=C(C)c2c1                                                                                                                                                                                                                                                                                                                                                                                   :      9.2967:      1.0800:      2.0009:     -0.9209:      1.0632:     YES     : 91-53-2
-:S=P(Sc1ccccc1)(CC)OCC                                                                                                                                                                                                                                                                                                                                                                                         :     12.6998:      3.6900:      2.7294:      0.9606:      4.0471:     YES     : 944-22-9
-:Clc1cc(Cl)ccc1OCC(=O)O                                                                                                                                                                                                                                                                                                                                                                                        :      6.2401:     -0.2100:      1.3465:     -1.5565:      1.0471:     YES     : 94-75-7
-:Clc1cc(Cl)ccc1OCC(=O)OCCCC                                                                                                                                                                                                                                                                                                                                                                                    :      6.8600:      2.8400:      1.4792:      1.3608:      1.0532:     YES     : 94-80-4
-:O=C(OCC)C1CC(=O)/C(C(=O)C1)=C(/O)C2CC2                                                                                                                                                                                                                                                                                                                                                                        :      7.2683:      0.5800:      1.5666:     -0.9866:      4.0816:     YES     : 95266-40-3
-:CC[C@H](C)SP(=O)(S[C@@H](C)CC)OCC                                                                                                                                                                                                                                                                                                                                                                             :      7.3878:      3.3100:      1.5922:      1.7178:      5.0353:     YES     : 95465-99-9
-:CC(C)(C)N2N=CC(SCc1ccc(cc1)C(C)(C)C)=C(Cl)C2=O                                                                                                                                                                                                                                                                                                                                                                :     16.4519:      5.2000:      3.5326:      1.6674:      3.0959:     YES     : 96489-71-3
-:CC(CC)SP(=O)(OCC)N1CCSC1=O                                                                                                                                                                                                                                                                                                                                                                                    :      9.3871:      0.4100:      2.0202:     -1.6102:      3.0678:     YES     : 98886-44-3
#:Cc1ccc2nc3SC(=O)Sc3nc2c1                                                                                                                                                                                                                                                                                                                                                                                      :     10.6379:      3.2600:      2.2880:      0.9720:      3.0921:     YES     : 2439-01-2
#:Clc1cc(NC(=O)OC(C)C)ccc1                                                                                                                                                                                                                                                                                                                                                                                      :      5.1113:      1.5700:      1.1049:      0.4651:      0.0508:     YES     : 101-21-3
#:O=C(OCC#C)[C@@H](C)Oc1ccc(cc1)Oc2ncc(Cl)cc2F                                                                                                                                                                                                                                                                                                                                                                  :     13.4927:      2.9500:      2.8991:      0.0509:      2.1177:     YES     : 105512-06-9
#:CC(C)(C)c1nc(SCC(=O)OCC)n(n1)C(=O)N(C)C                                                                                                                                                                                                                                                                                                                                                                       :     13.2951:      2.7700:      2.8568:     -0.0868:      0.1139:     YES     : 112143-82-5
#:Clc3ccc(CCC(Cn1cncn1)(C#N)c2ccccc2)cc3                                                                                                                                                                                                                                                                                                                                                                        :     11.9431:      2.3500:      2.5674:     -0.2174:      1.1575:     YES     : 114369-43-6
#:OC(c1ccc(Cl)cc1)(c2ccc(Cl)cc2)C(Cl)(Cl)Cl                                                                                                                                                                                                                                                                                                                                                                     :     14.0624:      3.4800:      3.0211:      0.4589:      0.1009:     YES     : 115-32-2
#:CC(C)Cc1c(c(nc(C(F)F)c1C(=O)OC)C(F)(F)F)C2=NCCS2                                                                                                                                                                                                                                                                                                                                                              :     16.3866:      2.0700:      3.5187:     -1.4487:      2.1653:     YES     : 117718-60-2
#:Clc1ccc(cc1)Oc2ccc(c(Cl)c2)[C@@]4(Cn3ncnc3)OC[C@@H](C)O4                                                                                                                                                                                                                                                                                                                                                      :     10.6983:      2.5800:      2.3009:      0.2791:     11.1375:     NO      : 119446-68-3
#:Oc2ccc(Cl)cc2Cc1ccccc1                                                                                                                                                                                                                                                                                                                                                                                        :     11.4603:      2.4800:      2.4641:      0.0159:      0.0708:     YES     : 120-32-1
#:CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC                                                                                                                                                                                                                                                                                                                                                                              :      9.1833:      3.2900:      1.9766:      1.3134:      3.0513:     YES     : 121-75-5
#:c1ccccc1Nc2ccccc2                                                                                                                                                                                                                                                                                                                                                                                             :      5.2243:      1.8900:      1.1291:      0.7609:      0.0571:     YES     : 122-39-4
#:Fc1ccc(cc1)Oc2ccnc3cc(Cl)cc(Cl)c23                                                                                                                                                                                                                                                                                                                                                                            :     13.1400:      3.0600:      2.8236:      0.2364:      2.1217:     YES     : 124495-18-7
#:Clc1ccc(cc1)CC3CCC(C(C)C)C3(O)Cn2cncn2                                                                                                                                                                                                                                                                                                                                                                        :     10.4949:      2.3400:      2.2574:      0.0826:      2.1117:     YES     : 125225-28-7
#:O=C(Nc1ccc(O)c(Cl)c1Cl)C2(C)CCCCC2                                                                                                                                                                                                                                                                                                                                                                            :      8.0065:      2.3500:      1.7247:      0.6253:      0.0857:     YES     : 126833-17-8
#:O=C(OCC)C(Cl)Cc1cc(c(F)cc1Cl)N2N=C(C)N(C2=O)C(F)F                                                                                                                                                                                                                                                                                                                                                             :     12.3696:      2.4100:      2.6587:     -0.2487:      3.1320:     YES     : 128639-02-1
#:O=C(OC)\C(=C\OC)c3ccccc3Oc2cc(Oc1ccccc1C#N)ncn2                                                                                                                                                                                                                                                                                                                                                               :     23.4454:      2.9300:      5.0298:     -2.0998:      3.1845:     YES     : 131860-33-8
#:O=C(Oc1cccc(c1)NC(=O)OCC)Nc2ccccc2                                                                                                                                                                                                                                                                                                                                                                            :      4.4973:      2.2500:      0.9734:      1.2766:      0.0933:     YES     : 13684-56-5
#:CN(C)C(=S)SSC(=S)N(C)C                                                                                                                                                                                                                                                                                                                                                                                        :     16.4033:      3.2700:      3.5223:     -0.2523:      1.0541:     YES     : 137-26-8
#:O=C(COc1nnc(s1)C(F)(F)F)N(c2ccc(F)cc2)C(C)C                                                                                                                                                                                                                                                                                                                                                                   :      9.7225:      2.0200:      2.0920:     -0.0720:      4.1580:     YES     : 142459-58-3
#:COc1ccc(cc1NNC(=O)OC(C)C)c2ccccc2                                                                                                                                                                                                                                                                                                                                                                             :      8.6524:      2.6000:      1.8629:      0.7371:      1.0821:     YES     : 149877-41-8
#:O=C(NN(C)C)CCC(=O)O                                                                                                                                                                                                                                                                                                                                                                                           :      0.1018:      0.0300:      0.0324:     -0.0024:      1.0310:     YES     : 1596-84-5
#:ClCC(=O)N(COC)c1c(cccc1CC)CC                                                                                                                                                                                                                                                                                                                                                                                  :      8.9186:      2.1800:      1.9199:      0.2601:      0.0674:     YES     : 15972-60-8
#:COc1nc(NC(C)C)nc(NC(C)C)n1                                                                                                                                                                                                                                                                                                                                                                                    :      8.7724:      1.0500:      1.8886:     -0.8386:      0.0977:     YES     : 1610-18-0
#:Cc1csc(C)c1N(C(C)COC)C(=O)CCl                                                                                                                                                                                                                                                                                                                                                                                 :     10.1349:      1.6400:      2.1803:     -0.5403:      3.0554:     YES     : 163515-14-8
#:CCOC(=O)C=1CC(ON=1)(c2ccccc2)c3ccccc3                                                                                                                                                                                                                                                                                                                                                                         :     12.7661:      2.9400:      2.7436:      0.1964:      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                                                                                                                                                                                                                                                                                                                                           :     18.2961:      2.9100:      3.9274:     -1.0174:     10.1743:     NO      : 173584-44-6
#:O=C(Nc1ccsc1C(C)CC(C)C)c2cn(C)nc2C(F)(F)F                                                                                                                                                                                                                                                                                                                                                                     :     13.1002:      2.9700:      2.8151:      0.1549:      3.1482:     YES     : 183675-82-3
#:O=C(SCCC)N(CCC)CCC                                                                                                                                                                                                                                                                                                                                                                                            :      4.4571:      1.7600:      0.9648:      0.7952:      0.0358:     YES     : 1929-77-7
#:O=C(Nc1cc(ccc1)C(F)(F)F)N(C)C                                                                                                                                                                                                                                                                                                                                                                                 :      5.4763:      0.9500:      1.1830:     -0.2330:      0.1022:     YES     : 2164-17-2
#:[O-][N+](=O)C(CC)CN1CCOCC1                                                                                                                                                                                                                                                                                                                                                                                    :      7.2141:      2.4000:      1.5550:      0.8450:      0.0519:     YES     : 2224-44-4
#:Cl/C(Cl)=C(/Cl)CSC(=O)N(C(C)C)C(C)C                                                                                                                                                                                                                                                                                                                                                                           :     13.8144:      2.4000:      2.9680:     -0.5680:      4.0589:     YES     : 2303-17-5
#:S=C(Nc1ccccc1NC(=S)NC(=O)OC)NC(=O)OC                                                                                                                                                                                                                                                                                                                                                                          :      8.4770:      1.4900:      1.8254:     -0.3354:      0.0885:     YES     : 23564-05-8
#:Clc1cc(Cl)ccc1OCC(=O)OCCCCCC(C)C                                                                                                                                                                                                                                                                                                                                                                              :      8.7235:      1.1800:      1.8782:     -0.6982:      1.0609:     YES     : 25168-26-7
#:S=P(Oc1ccccc1C(=O)OC(C)C)(NC(C)C)OCC                                                                                                                                                                                                                                                                                                                                                                          :     14.9677:      2.2800:      3.2149:     -0.9349:      3.0773:     YES     : 25311-71-1
#:O=C2NSc1ccccc12                                                                                                                                                                                                                                                                                                                                                                                               :     11.4246:      1.9800:      2.4564:     -0.4764:      3.0480:     YES     : 2634-33-5
#:CC2CCOB(OC(C)CCOB1OCCC(C)O1)O2                                                                                                                                                                                                                                                                                                                                                                                :      0.2481:      0.6100:      0.0638:      0.5462:      9.0424:     NO      : 2665-13-6
#:COc1cc(Cl)c(cc1Cl)OC                                                                                                                                                                                                                                                                                                                                                                                          :     11.1839:      1.7500:      2.4049:     -0.6549:      0.0535:     YES     : 2675-77-6
#:FC(F)(F)c1cc(ccc1)N2N=CC(NC)=C(Cl)C2=O                                                                                                                                                                                                                                                                                                                                                                        :      7.1484:      1.5700:      1.5410:      0.0290:      4.1075:     YES     : 27314-13-2
#:O=S(CCSP(=O)(OC)OC)CC                                                                                                                                                                                                                                                                                                                                                                                         :      7.7749:      2.5300:      1.6751:      0.8549:      3.0371:     YES     : 301-12-2
#:O=C(Oc1cc(C)c(c(C)c1)N(C)C)NC                                                                                                                                                                                                                                                                                                                                                                                 :      5.1518:      1.2000:      1.1135:      0.0865:      0.0700:     YES     : 315-18-4
#:Cc1cc(OP(=S)(OCC)OCC)nc(n1)C(C)C                                                                                                                                                                                                                                                                                                                                                                              :     14.0608:      2.8800:      3.0208:     -0.1408:      3.0884:     YES     : 333-41-5
#:[O-][N+](=O)c1cc(cc([N+]([O-])=O)c1NC(C)CC)C(C)(C)C                                                                                                                                                                                                                                                                                                                                                           :     15.1698:      2.9000:      3.2582:     -0.3582:      0.0902:     YES     : 33629-47-9
#:[O-][N+](=O)c1cc(cc([N+]([O-])=O)c1N(CCC)CCC)C(C)C                                                                                                                                                                                                                                                                                                                                                            :     14.6680:      2.5900:      3.1507:     -0.5607:      0.0902:     YES     : 33820-53-0
#:Clc2ccc(C(OCC=C)Cn1ccnc1)c(Cl)c2                                                                                                                                                                                                                                                                                                                                                                              :      5.1225:      2.1700:      1.1073:      1.0627:      1.0992:     YES     : 35554-44-0
#:CCOP(=S)(OCC)OP(=S)(OCC)OCC                                                                                                                                                                                                                                                                                                                                                                                   :      9.8881:      2.5100:      2.1275:      0.3825:      6.0442:     NO      : 3689-24-5
#:ClCC(=O)N(CC(=O)OCC)c1c(cccc1CC)CC                                                                                                                                                                                                                                                                                                                                                                            :      8.4879:      2.0400:      1.8277:      0.2123:      0.0744:     YES     : 38727-55-8
#:[O-][N+](=O)c1c(C)c(C)cc([N+]([O-])=O)c1NC(CC)CC                                                                                                                                                                                                                                                                                                                                                              :     13.0057:      3.3100:      2.7949:      0.5151:      0.0875:     YES     : 40487-42-1
#:CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n2cncn2                                                                                                                                                                                                                                                                                                                                                                          :      9.6855:      1.8600:      2.0841:     -0.2241:      0.1086:     YES     : 43121-43-3
#:C/C(C)=C\CCC(\C)=C\CCC(\C)=C\CO                                                                                                                                                                                                                                                                                                                                                                               :     10.5673:      2.0900:      2.2729:     -0.1829:      4.0942:     YES     : 4602-84-0
#:Clc2cc(Cl)ccc2Oc1ccc(OC(C)C(=O)OC)cc1                                                                                                                                                                                                                                                                                                                                                                         :     11.6427:      2.2800:      2.5031:     -0.2231:      1.0882:     YES     : 51338-27-3
#:OC(C(Cl)(Cl)Cl)P(=O)(OC)OC                                                                                                                                                                                                                                                                                                                                                                                    :      5.3682:      2.1600:      1.1599:      1.0001:      3.0393:     YES     : 52-68-6
#:S=C1SCN(C)CN1C                                                                                                                                                                                                                                                                                                                                                                                                :      6.9906:      1.0000:      1.5072:     -0.5072:      1.0457:     YES     : 533-74-4
#:Cl\C=C/CCl                                                                                                                                                                                                                                                                                                                                                                                                    :      4.1296:      1.4500:      0.8947:      0.5553:      3.0249:     YES     : 542-75-6
#:CC(C)(C)[C@@H](O)[C@H](Oc1ccc(Cl)cc1)n2cncn2                                                                                                                                                                                                                                                                                                                                                                  :      6.4272:      1.3200:      1.3866:     -0.0666:      2.1047:     YES     : 55219-65-3
#:S=P(SCSP(=S)(OCC)OCC)(OCC)OCC                                                                                                                                                                                                                                                                                                                                                                                 :     15.8479:      2.8900:      3.4033:     -0.5133:      6.0567:     NO      : 563-12-2
#:CN(SN(C)C(=O)O\N=C(\C)SC)C(=O)O\N=C(\C)SC                                                                                                                                                                                                                                                                                                                                                                     :     13.5716:      2.0100:      2.9160:     -0.9060:      6.1046:     NO      : 59669-26-0
#:N#CSCSC#N                                                                                                                                                                                                                                                                                                                                                                                                     :     15.2798:      2.7300:      3.2817:     -0.5517:      0.0483:     YES     : 6317-18-6
#:Clc1cc(Cl)c(Cl)nc1OCC(=O)OCCOCCCC                                                                                                                                                                                                                                                                                                                                                                             :      9.2501:      2.7400:      1.9909:      0.7491:      1.0784:     YES     : 64700-56-7
#:CC(C)Oc1cccc(c1)NC(=O)c2ccccc2C(F)(F)F                                                                                                                                                                                                                                                                                                                                                                        :      9.7607:      1.7800:      2.1002:     -0.3202:      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                                                                                                                                                                                                                                                                                                                                  :     33.4471:      5.6200:      7.1710:     -1.5510:     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                                                                                                                                                                                                                                                                                                                                         :     23.0929:      3.4900:      4.9543:     -1.4643:     11.2296:     NO      : 67485-29-4
#:CC2CN(CC(C)Cc1ccc(cc1)C(C)(C)C)CC(C)O2                                                                                                                                                                                                                                                                                                                                                                        :      9.4929:      1.9400:      2.0429:     -0.1029:      1.0755:     YES     : 67564-91-4
#:Cl\C(Cl)=C/C3C(C(=O)OC(C#N)c2ccc(F)c(Oc1ccccc1)c2)C3(C)C                                                                                                                                                                                                                                                                                                                                                      :     26.4109:      6.1600:      5.6647:      0.4953:      4.1592:     YES     : 68359-37-5
#:FC(F)(F)c2cc(Cl)ccc2\N=C(/COCCC)n1ccnc1                                                                                                                                                                                                                                                                                                                                                                       :     10.1506:      2.7800:      2.1837:      0.5963:      5.1386:     YES     : 68694-11-1
#:C/C(C)=C\CCC(\C)=C\CCC(C)(O)C=C                                                                                                                                                                                                                                                                                                                                                                               :      8.1818:      2.0900:      1.7622:      0.3278:      3.0758:     YES     : 7212-44-4
#:CCCN(CCC)C(=O)SCC                                                                                                                                                                                                                                                                                                                                                                                             :      3.6257:      0.9800:      0.7868:      0.1932:      0.0309:     YES     : 759-94-4
#:C\C(C)=C/C3C(C(=O)OCN2C(=O)C=1CCCCC=1C2=O)C3(C)C                                                                                                                                                                                                                                                                                                                                                              :     18.9869:      4.9500:      4.0753:      0.8747:      5.1253:     YES     : 7696-12-0
#:CCCCSP(=O)(SCCCC)SCCCC                                                                                                                                                                                                                                                                                                                                                                                        :     10.7482:      2.2700:      2.3116:     -0.0416:      3.0447:     YES     : 78-48-8
#:CC(O)(C=C)CC\C=C(\C)C                                                                                                                                                                                                                                                                                                                                                                                         :      4.2679:      0.7300:      0.9243:     -0.1943:      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                                                                                                                                                                                                                                                                                                                                         :     20.1637:      3.6300:      4.3273:     -0.6973:      1.2195:     YES     : 79622-59-6
#:Clc1c(c(Cl)c(Cl)c(Cl)c1Cl)[N+]([O-])=O                                                                                                                                                                                                                                                                                                                                                                        :     15.4484:      2.9700:      3.3178:     -0.3478:      0.0830:     YES     : 82-68-8
#:Clc1cc(Cl)ccc1O[C@H](C)C(=O)OCC(CC)CCCC                                                                                                                                                                                                                                                                                                                                                                       :      9.0812:      1.6400:      1.9547:     -0.3147:      2.0622:     YES     : 865363-39-9
#:Cc1csc(C)c1N(C(=O)CCl)[C@@H](C)COC                                                                                                                                                                                                                                                                                                                                                                            :      9.5296:      2.0300:      2.0507:     -0.0207:      4.0556:     YES     : 87674-68-8
#:Oc1cc(C)c(Cl)c(C)c1                                                                                                                                                                                                                                                                                                                                                                                           :      9.2124:      2.3100:      1.9828:      0.3272:      0.0496:     YES     : 88-04-0
#:Oc2ccccc2c1ccccc1                                                                                                                                                                                                                                                                                                                                                                                             :      9.3186:      1.6300:      2.0056:     -0.3756:      0.0568:     YES     : 90-43-7
#:c1cccc2ccccc12                                                                                                                                                                                                                                                                                                                                                                                                :      7.4239:      1.8100:      1.5999:      0.2101:      1.0408:     YES     : 91-20-3
#:CC(C)(C)c1ncc(OP(=S)(OCC)OC(C)C)cn1                                                                                                                                                                                                                                                                                                                                                                           :      9.4648:      2.1600:      2.0369:      0.1231:      3.0919:     YES     : 96182-53-5
#:FC(F)(F)c1nc(c(c(CC(C)C)c1C(=O)SC)C(=O)SC)C(F)F                                                                                                                                                                                                                                                                                                                                                               :     17.4463:      2.9400:      3.7455:     -0.8055:      1.1584:     YES     : 97886-45-8
