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) =65

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%) =98

Defect of Split = 108.19

Intercept (c0) and slope (c1) calculated for each set individually:
Training set   : c0=   0.07883 c1=   0.16797
InvTraining set: c0=  -0.11050 c1=   0.20345
Calibration set: c0=   0.27354 c1=   0.15568

Slope and intesept calculated with training set give the model:

Endpoint =   0.0788301 ( 0.0398213) +    0.1679704 ( 0.0028322) * 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
                                 :  0.4079:  0.5151:  0.7452
                                1:  0.0004:  0.0776:  0.0244
                                2:  0.0837:  0.0021:  0.0181
                                3:  0.0000:  0.0323:  0.0440
                                4:  0.0074:  0.0001:  0.0018
                                5:  0.0050:  0.0008:  0.0033
                                6:  0.0237:  0.0230:  0.0378
                                7:  0.0017:  0.0040:  0.0044
                                8:  0.0065:  0.0084:  0.0348
                                9:  0.0084:  0.0006:  0.0156
                               10:  0.0062:  0.0072:  0.0016
Rr2, i.e. average randomized R   :  0.0143:  0.0156:  0.0186
   CRp2=R*sqrt(R2-Rr2) [1]       :  0.4007:  0.5072:  0.7359:

 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          =    0.7452
r02         =    0.7134
rr02        =    0.7394
(r2-r02)/r2 =    0.0427 should be < 0.1 [1]
(r2-rr02)/r2=    0.0078 should be < 0.1 [1]
k           =    0.9565 should be 0.85 <  k < 1.15 [1]
kk          =    1.0027 should be 0.85 < kk < 1.15 [1]
Rm2(test)   =    0.6123 should be > 0.5 [2]

n           =      78
r2          =    0.7452
r02         =    0.7394
rr02        =    0.7134
(r2-r02)/r2 =    0.0078 should be < 0.1 [1]
(r2-rr02)/r2=    0.0427 should be < 0.1 [1]
k           =    1.0027 should be 0.85 <  k < 1.15 [1]
kk          =    0.9565 should be 0.85 < kk < 1.15 [1]
R*m2(test)  =    0.6883 should be > 0.5 [2]

Average Rm2 = 0.6503 should be larger 0.5 [3]
Delta Rm2 = 0.0760 should be lower 0.2 [3]
$$$
        :  n :  R2   :  CCC  :  IIC  :  CII  :  Q2   : CCCP  :  Q2F1 :  Q2F2 :  Q2F3 : <Rm2> :  RMSE  :    MAE :  F     
       A:  79: 0.4079: 0.5795: 0.5919: 0.7378: 0.3746: 0.0634:       :       :       :       :    1.28:    1.15:       53
       P:  77: 0.5151: 0.6181: 0.6082: 0.7532: 0.4879: 0.1042:       :       :       :       :    1.35:    1.18:       80
       C:  78: 0.7452: 0.8605: 0.7599: 0.8743: 0.7159: 0.7111: 0.7461: 0.7394: 0.9174: 0.6503:   0.510:   0.390:      222

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

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

DefectSMILES should be less than value of [ 2 x Average Defect SMILES ] =       4.8407
 AD = Applicability domain

 :SMILES                                                                                                                                                                                                                                                                                                                                                                                                        :   DCW(5,15):        Expr:        Calc:   Expr-Calc:DefectSMILES:     AD      : ID 
+:CN(C)C=O                                                                                                                                                                                                                                                                                                                                                                                                      :      0.1603:     -1.9900:      0.1058:     -2.0958:      0.0180:     YES     : 68-12-2
+:O=S(=O)(NC(=O)Nc1nc(OC)cc(OC)n1)c2ncccc2C(F)(F)F                                                                                                                                                                                                                                                                                                                                                              :      7.8008:      0.5500:      1.3891:     -0.8391:      1.1541:     YES     : 104040-78-0
+:O=C(OC)Nc1nc2ccccc2n1                                                                                                                                                                                                                                                                                                                                                                                         :      2.8807:      2.1600:      0.5627:      1.5973:      1.0500:     YES     : 10605-21-7
+:O=C(\C=C(/c1ccc(Cl)cc1)c2ccc(OC)c(OC)c2)N3CCOCC3                                                                                                                                                                                                                                                                                                                                                              :     20.7782:      1.8000:      3.5690:     -1.7690:      2.1174:     YES     : 110488-70-5
+:O=C(O)CCCCCCCC                                                                                                                                                                                                                                                                                                                                                                                                :      2.3689:      0.2400:      0.4767:     -0.2367:      0.0208:     YES     : 112-05-0
+:CC(=O)CCCCCCCCC                                                                                                                                                                                                                                                                                                                                                                                               :      2.8173:      1.7500:      0.5521:      1.1979:      0.0214:     YES     : 112-12-9
+:CCC(CCCC)CN2C(=O)[C@@H]3[C@H]1C[C@H](C=C1)[C@@H]3C2=O                                                                                                                                                                                                                                                                                                                                                         :     11.0676:      3.2100:      1.9379:      1.2721:      9.0687:     NO      : 113-48-4
+:CC(C)(\C=N\OC(=O)NC)SC                                                                                                                                                                                                                                                                                                                                                                                        :      8.4074:      2.5300:      1.4910:      1.0390:      1.0702:     YES     : 116-06-3
+:O=C(OC)CSc3cc(/N=C1/SC(=O)N2CCCCN12)c(F)cc3Cl                                                                                                                                                                                                                                                                                                                                                                 :     14.3610:      3.9700:      2.4911:      1.4789:      7.1424:     NO      : 117337-19-6
+:O=C1N(Cl)C(=O)N(Cl)C1(C)C                                                                                                                                                                                                                                                                                                                                                                                     :      9.1135:      2.3400:      1.6096:      0.7304:      0.0546:     YES     : 118-52-5
+:Clc2c(C(=O)NCc1ccc(cc1)C(C)(C)C)n(C)nc2CC                                                                                                                                                                                                                                                                                                                                                                     :     16.4552:      4.2700:      2.8428:      1.4272:      0.1013:     YES     : 119168-77-3
+:FC(F)(F)S(=O)c1c(N)n(nc1C#N)c2c(Cl)cc(cc2Cl)C(F)(F)F                                                                                                                                                                                                                                                                                                                                                          :     27.5878:      3.2500:      4.7128:     -1.4628:      2.1976:     YES     : 120068-37-3
+:CC(C)(C)c1ccc(cc1)CCOc3ncnc2ccccc23                                                                                                                                                                                                                                                                                                                                                                           :     14.3680:      4.4300:      2.4922:      1.9378:      2.0860:     YES     : 120928-09-8
+:CN1CCCC1                                                                                                                                                                                                                                                                                                                                                                                                      :      1.8062:     -1.5500:      0.3822:     -1.9322:      0.0276:     YES     : 120-94-5
+:Cc2cc(nc(Nc1ccccc1)n2)C3CC3                                                                                                                                                                                                                                                                                                                                                                                   :     17.9060:      1.9700:      3.0865:     -1.1165:      1.0866:     YES     : 121552-61-2
+:CCOCn1c(c(C#N)c(Br)c1C(F)(F)F)c2ccc(Cl)cc2                                                                                                                                                                                                                                                                                                                                                                    :     20.3070:      4.7400:      3.4898:      1.2502:      4.1283:     YES     : 122453-73-0
+:Brc1c(C#N)c(nc1C(F)(F)F)c2ccc(Cl)cc2                                                                                                                                                                                                                                                                                                                                                                          :     22.4183:      5.4300:      3.8444:      1.5856:      2.1214:     YES     : 122454-29-9
+:O=[N+]([O-])C(CO)(CO)CO                                                                                                                                                                                                                                                                                                                                                                                       :      5.3955:     -0.4400:      0.9851:     -1.4251:      0.0328:     YES     : 126-11-4
+:O=C(OC)\C(=C\OC)c3ccccc3Oc2cc(Oc1ccccc1C#N)ncn2                                                                                                                                                                                                                                                                                                                                                               :     24.3957:      2.9300:      4.1766:     -1.2466:      2.1489:     YES     : 131860-33-8
+:O=C(O)c1ccccc1C(=O)Nc3cccc2ccccc23                                                                                                                                                                                                                                                                                                                                                                            :     14.4261:      0.5800:      2.5020:     -1.9220:      2.0905:     YES     : 132-66-1
+:Cc1cccc(c1)C(=O)N(CC)CC                                                                                                                                                                                                                                                                                                                                                                                       :      7.5437:      0.4300:      1.3460:     -0.9160:      0.0556:     YES     : 134-62-3
+:[O-][N+](=O)/N=C2\NCCN2Cc1cnc(Cl)cc1                                                                                                                                                                                                                                                                                                                                                                          :      9.8628:      0.0500:      1.7355:     -1.6855:      3.0955:     YES     : 138261-41-3
+:CC1=CCC(CC1)C(C)=C                                                                                                                                                                                                                                                                                                                                                                                            :      7.3376:      0.2300:      1.3113:     -1.0813:      0.0454:     YES     : 138-86-3
+:O=C(c2cnoc2C1CC1)c3ccc(cc3S(C)(=O)=O)C(F)(F)F                                                                                                                                                                                                                                                                                                                                                                 :     16.4901:      0.3500:      2.8487:     -2.4987:      4.1565:     YES     : 141112-29-0
+:CNC(=O)Oc1cccc2CC(C)(C)Oc12                                                                                                                                                                                                                                                                                                                                                                                   :      7.7069:      2.7200:      1.3734:      1.3466:      1.0735:     YES     : 1563-66-2
+:O=S3CCON=C3c1cc2ccccc2s1                                                                                                                                                                                                                                                                                                                                                                                      :     15.1478:      3.7600:      2.6232:      1.1368:      5.0645:     NO      : 163269-30-5
+:CC(C)(/C=N/OC(=O)NC)S(C)(=O)=O                                                                                                                                                                                                                                                                                                                                                                                :      4.4443:      0.7200:      0.8253:     -0.1053:      3.0749:     YES     : 1646-88-4
+:C\C(=N\OC(=O)NC)SC                                                                                                                                                                                                                                                                                                                                                                                            :      6.1906:      1.6800:      1.1187:      0.5613:      1.0610:     YES     : 16752-77-5
+:Brc1cc(cc(Br)c1O)C#N                                                                                                                                                                                                                                                                                                                                                                                          :     17.4303:      2.1200:      3.0066:     -0.8866:      6.0373:     NO      : 1689-84-5
+:O=C(OC)N(OC)c3ccccc3COc1ccn(n1)c2ccc(Cl)cc2                                                                                                                                                                                                                                                                                                                                                                   :     21.1107:      4.8000:      3.6248:      1.1752:      0.1218:     YES     : 175013-18-0
+:Clc1c(C(=O)OC)c(Cl)c(Cl)c(C(=O)OC)c1Cl                                                                                                                                                                                                                                                                                                                                                                        :     13.9146:      1.7000:      2.4161:     -0.7161:      0.0704:     YES     : 1861-32-1
+:CC(C)N(CCC(=O)OCC)SN(C)C(=O)Oc1cccc2CC(C)(C)Oc12                                                                                                                                                                                                                                                                                                                                                              :     19.9229:      3.6200:      3.4253:      0.1947:      1.1252:     YES     : 1861-40-1
+:CC(C)N(C(=O)CCl)c1ccccc1                                                                                                                                                                                                                                                                                                                                                                                      :     12.2062:      3.1000:      2.1291:      0.9709:      0.0493:     YES     : 1918-16-7
+:ClC(Cl)(Cl)c1cccc(Cl)n1                                                                                                                                                                                                                                                                                                                                                                                       :     19.7132:      1.7600:      3.3901:     -1.6301:      0.0376:     YES     : 1929-82-4
+:O=C2CC(OC(=O)C1C(/C=C(\C)C)C1(C)C)C(C)=C2CC#C                                                                                                                                                                                                                                                                                                                                                                 :     18.2303:      4.4000:      3.1410:      1.2590:      1.1104:     YES     : 23031-36-9
+:CCOP(=S)(OCC)SCN1c2ccc(Cl)cc2OC1=O                                                                                                                                                                                                                                                                                                                                                                            :     16.6587:      2.7700:      2.8770:     -0.1070:      2.0970:     YES     : 2310-17-0
+:O=C(C(=N\OC(=O)NC)\SC)N(C)C                                                                                                                                                                                                                                                                                                                                                                                   :      6.5280:      1.7200:      1.1753:      0.5447:      2.0776:     YES     : 23135-22-0
+:Clc1cc(cc(Cl)c1)C(=O)NC(C)(C)C#C                                                                                                                                                                                                                                                                                                                                                                              :     13.9254:      1.3800:      2.4179:     -1.0379:      0.0683:     YES     : 23950-58-5
+:Clc1cc(OCC(=O)OCCCCCC(C)C)c(Cl)cc1Cl                                                                                                                                                                                                                                                                                                                                                                          :     13.4150:      1.3400:      2.3322:     -0.9922:      0.0660:     YES     : 25168-15-4
+:O=C1c2ccccc2SN1C                                                                                                                                                                                                                                                                                                                                                                                              :     12.0583:      2.8400:      2.1043:      0.7357:      1.0578:     YES     : 2527-66-4
+:CS(=O)(=O)Oc1cc2c(cc1)OC(OCC)C2(C)C                                                                                                                                                                                                                                                                                                                                                                           :     12.2670:      1.4000:      2.1393:     -0.7393:      0.0861:     YES     : 26225-79-6
+:CC2CCOB(OC(C)CCOB1OCCC(C)O1)O2                                                                                                                                                                                                                                                                                                                                                                                :      4.6580:      0.6100:      0.8612:     -0.2512:      9.0406:     NO      : 2665-13-6
+:CC(C)(C)CC(=O)OC2=C(C(=O)OC12CCCC1)c3c(C)cc(C)cc3C                                                                                                                                                                                                                                                                                                                                                            :     16.3982:      4.3400:      2.8332:      1.5068:      2.1164:     YES     : 283594-90-1
+:ClC(Cl)C(Cl)(Cl)SN1C(=O)[C@H]2CC=CC[C@H]2C1=O                                                                                                                                                                                                                                                                                                                                                                 :     25.8277:      2.8400:      4.4171:     -1.5771:      2.0905:     YES     : 2939-80-2
+:CCSCCSP(=S)(OCC)OCC                                                                                                                                                                                                                                                                                                                                                                                           :     13.7258:      1.9600:      2.3844:     -0.4244:      1.0543:     YES     : 298-04-4
+:CC[C@@H](C)N1C(=O)C(Br)=C(C)NC1=O                                                                                                                                                                                                                                                                                                                                                                             :      8.2323:      0.8600:      1.4616:     -0.6016:      4.0676:     YES     : 314-40-9
+:Clc1ccc(NC(=O)N(C)C)cc1Cl                                                                                                                                                                                                                                                                                                                                                                                     :      7.2422:      2.0800:      1.2953:      0.7847:      0.0616:     YES     : 330-54-1
+:Clc1ccc(NC(=O)N(C)OC)cc1Cl                                                                                                                                                                                                                                                                                                                                                                                    :      6.5307:      1.9100:      1.1758:      0.7342:      0.0633:     YES     : 330-55-2
+:[O-][N+](=O)c1cc(cc([N+]([O-])=O)c1N(CCCl)CCC)C(F)(F)F                                                                                                                                                                                                                                                                                                                                                        :     20.7112:      4.4700:      3.5577:      0.9123:      0.1339:     YES     : 33245-39-5
+:Clc2ccc(C(OCC=C)Cn1ccnc1)c(Cl)c2                                                                                                                                                                                                                                                                                                                                                                              :      9.7839:      2.1700:      1.7222:      0.4478:      1.0633:     YES     : 35554-44-0
+:N#CCCC(Br)(CBr)C#N                                                                                                                                                                                                                                                                                                                                                                                            :     18.4002:      2.1800:      3.1695:     -0.9895:      6.0272:     NO      : 35691-65-7
+:Clc1ccc(cc1)C(OCC#C)C(=O)NCCc2ccc(OCC#C)c(OC)c2                                                                                                                                                                                                                                                                                                                                                               :     18.0782:      1.9700:      3.1154:     -1.1454:      0.1096:     YES     : 374726-62-2
+:ClC(Cl)C(=O)N(CC=C)CC=C                                                                                                                                                                                                                                                                                                                                                                                       :     11.0415:      0.1700:      1.9335:     -1.7635:      0.0386:     YES     : 37764-25-3
+:O=C(Oc1c(cc(cc1[N+]([O-])=O)[N+]([O-])=O)C(C)CCCCCC)\C=C\C                                                                                                                                                                                                                                                                                                                                                    :     23.3675:      4.2000:      4.0039:      0.1961:      0.1165:     YES     : 39300-45-3
+:CC(C)n1nc(OP(=S)(OC)OC)nc1Cl                                                                                                                                                                                                                                                                                                                                                                                  :     13.7170:      4.1800:      2.3829:      1.7971:      1.0739:     YES     : 42509-83-1
+:OC3C(C)=CC4C(=O)OC1CC(OC2(C1)CCC(C)C(CC)O2)CC=C(C)CC(C)C=CC=C5COC3C45O                                                                                                                                                                                                                                                                                                                                        :     26.0664:      5.0800:      4.4572:      0.6228:     12.1391:     NO      : 51596-11-3
+:Clc1ccc(cc1)C(C(C)C)C(=O)OC(C#N)c3cccc(Oc2ccccc2)c3                                                                                                                                                                                                                                                                                                                                                           :     23.7217:      6.2100:      4.0634:      2.1466:      0.1368:     YES     : 51630-58-1
+:[O-][N+](=O)C(Br)(CO)CO                                                                                                                                                                                                                                                                                                                                                                                       :      9.7194:      1.0000:      1.7114:     -0.7114:      3.0292:     YES     : 52-51-7
+:CC(=O)OCCCCCC\C=C/CC\C=C\CCCC                                                                                                                                                                                                                                                                                                                                                                                 :      9.7642:      0.4700:      1.7189:     -1.2489:      2.0547:     YES     : 53042-79-8
+:BrCC(=O)OCc1ccccc1                                                                                                                                                                                                                                                                                                                                                                                            :     10.9530:      3.2600:      1.9186:      1.3414:      2.0389:     YES     : 5437-45-6
+:CCOc2nc(nc(NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC)n2)NC                                                                                                                                                                                                                                                                                                                                                              :     13.6070:      3.9500:      2.3644:      1.5856:      0.1491:     YES     : 55283-68-6
+:C\N=C=S                                                                                                                                                                                                                                                                                                                                                                                                       :      5.3974:      3.1500:      0.9854:      2.1646:      0.0313:     YES     : 556-61-6
+:CCOP(=S)(OCC)Oc1ccc2c(c1)OC(=O)C(Cl)=C2C                                                                                                                                                                                                                                                                                                                                                                      :     17.1426:      1.7900:      2.9583:     -1.1683:      1.0962:     YES     : 56-72-4
+:C[C@@H](N(C(=O)COC)c1c(C)cccc1C)C(=O)OC                                                                                                                                                                                                                                                                                                                                                                       :      8.1044:      0.3300:      1.4401:     -1.1101:      1.0722:     YES     : 57837-19-1
+:O=C1NC(C)=C(Cl)C(=O)N1C(C)(C)C                                                                                                                                                                                                                                                                                                                                                                                :      7.9782:      0.6700:      1.4189:     -0.7489:      0.0689:     YES     : 5902-51-2
+:Clc2cccc(F)c2CN(CC)c1c(cc(cc1[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O                                                                                                                                                                                                                                                                                                                                               :     19.7172:      4.2400:      3.3907:      0.8493:      0.1781:     YES     : 62924-70-3
+:ClC=1SN(CCCCCCCC)C(=O)C=1Cl                                                                                                                                                                                                                                                                                                                                                                                   :     18.2289:      5.0200:      3.1408:      1.8792:      1.0720:     YES     : 64359-81-5
+:O=Cc1ccccc1C=O                                                                                                                                                                                                                                                                                                                                                                                                :      8.0228:      3.2700:      1.4264:      1.8436:      0.0413:     YES     : 643-79-8
+:FC(F)(F)c2cc(Cl)ccc2\N=C(/COCCC)n1ccnc1                                                                                                                                                                                                                                                                                                                                                                       :     13.8240:      2.7800:      2.4009:      0.3791:      3.1288:     YES     : 68694-11-1
+:Br/C(=C/c1ccccc1)[N+]([O-])=O                                                                                                                                                                                                                                                                                                                                                                                 :     14.7068:      3.9300:      2.5491:      1.3809:      5.0464:     NO      : 7166-19-0
+:O=S(=O)(NCCSP(=S)(OC(C)C)OC(C)C)c1ccccc1                                                                                                                                                                                                                                                                                                                                                                      :     20.3229:      2.5600:      3.4925:     -0.9325:      1.1034:     YES     : 741-58-2
+:OC(Cn1cncn1)(c2ccccc2F)c3ccc(F)cc3                                                                                                                                                                                                                                                                                                                                                                            :      9.7609:      0.6900:      1.7184:     -1.0284:      2.1114:     YES     : 76674-21-0
+:OC(C(Cc1ccc(Cl)cc1)n2cncn2)C(C)(C)C                                                                                                                                                                                                                                                                                                                                                                           :     12.4817:      1.0200:      2.1754:     -1.1554:      0.0800:     YES     : 76738-62-0
+:Clc3ccc(/N=C(/SCc1ccc(Cl)cc1)Cn2cncn2)c(Cl)c3                                                                                                                                                                                                                                                                                                                                                                 :     16.8506:      1.3800:      2.9092:     -1.5292:      3.1365:     YES     : 87392-12-9
+:ClN1C(=O)N(Cl)C(=O)N(Cl)C1=O                                                                                                                                                                                                                                                                                                                                                                                  :      7.5718:      2.8000:      1.3507:      1.4493:      1.0664:     YES     : 87-90-1
+:O=C(Nc1nc(cc(Cl)n1)OC)NS(=O)(=O)c2ccccc2C(=O)OCC                                                                                                                                                                                                                                                                                                                                                              :     16.8726:      1.6900:      2.9129:     -1.2229:      1.1190:     YES     : 90982-32-4
+:OC(Cn1cncn1)(C(C)C2CC2)c3ccc(Cl)cc3                                                                                                                                                                                                                                                                                                                                                                           :     11.7165:      1.1900:      2.0469:     -0.8569:      1.0868:     YES     : 94361-06-5
+:Clc1cc(C)c(OCC(=O)O)cc1                                                                                                                                                                                                                                                                                                                                                                                       :      5.5276:      0.3500:      1.0073:     -0.6573:      0.0488:     YES     : 94-74-6
+:O=C1SC(=NN1CSP(=S)(OC)OC)OC                                                                                                                                                                                                                                                                                                                                                                                   :     13.6884:      4.4800:      2.3781:      2.1019:      3.0869:     YES     : 950-37-8
-:ClC(Cl)(Cl)[N+]([O-])=O                                                                                                                                                                                                                                                                                                                                                                                       :     14.7987:      4.5000:      2.5646:      1.9354:      0.0250:     YES     : 76-06-2
-:CCC(=O)O                                                                                                                                                                                                                                                                                                                                                                                                      :      0.0926:      0.0400:      0.0944:     -0.0544:      0.0123:     YES     : 79-09-4
-:Cc1ccc2nc3SC(=O)Sc3nc2c1                                                                                                                                                                                                                                                                                                                                                                                      :     13.0053:      3.2600:      2.2633:      0.9967:      3.0762:     YES     : 2439-01-2
-:O=C1c2ccccc2SN1CCCC                                                                                                                                                                                                                                                                                                                                                                                           :     12.8075:      3.0900:      2.2301:      0.8599:      1.0618:     YES     : 4299-07-4
-:Clc3cc(ccc3NC(C(=O)OC(C#N)c2cccc(Oc1ccccc1)c2)C(C)C)C(F)(F)F                                                                                                                                                                                                                                                                                                                                                  :     24.2484:      5.7400:      4.1518:      1.5882:      1.1936:     YES     : 102851-06-9
-:O=C(OCc2cc(Cc1ccccc1)oc2)C3C(/C=C(\C)C)C3(C)C                                                                                                                                                                                                                                                                                                                                                                 :     24.4824:      5.6200:      4.1911:      1.4289:      5.1195:     NO      : 10453-86-8
-:Brc1ccc(cc1)c2ccc(cc2)C4Cc3ccccc3C(C4)C=5C(=O)c6ccccc6SC=5O                                                                                                                                                                                                                                                                                                                                                   :     30.1798:      4.0200:      5.1481:     -1.1281:     20.1350:     NO      : 104653-34-1
-:CC1OC(C)OC(C)OC(C)O1                                                                                                                                                                                                                                                                                                                                                                                          :      5.4270:      0.4100:      0.9904:     -0.5804:      2.0341:     YES     : 108-62-3
-:Clc2ncc(CN1CCS\C1=N\C#N)cc2                                                                                                                                                                                                                                                                                                                                                                                   :     11.1451:      0.9200:      1.9509:     -1.0309:      1.1040:     YES     : 111988-49-9
-:FC(F)C(F)(F)OCC(Cn1cncn1)c2ccc(Cl)cc2Cl                                                                                                                                                                                                                                                                                                                                                                       :      9.5810:      1.9800:      1.6881:      0.2919:      3.1173:     YES     : 112281-77-3
-:ClC2=C(Cl)C3(Cl)C1COS(=O)OCC1C2(Cl)C3(Cl)Cl                                                                                                                                                                                                                                                                                                                                                                   :     32.8309:      5.6900:      5.5935:      0.0965:      4.0886:     YES     : 115-29-7
-:O=C1SSC(Cl)=C1Cl                                                                                                                                                                                                                                                                                                                                                                                              :     14.1864:      4.1300:      2.4617:      1.6683:      2.0394:     YES     : 1192-52-5
-:N#Cc2nc(Cl)c(c1ccc(C)cc1)n2S(=O)(=O)N(C)C                                                                                                                                                                                                                                                                                                                                                                     :     16.3337:      4.9900:      2.8224:      2.1676:      1.1058:     YES     : 120116-88-3
-:Clc1cc(Cl)ccc1OC(C)C(=O)O                                                                                                                                                                                                                                                                                                                                                                                     :      9.6167:      2.6700:      1.6941:      0.9759:      1.0466:     YES     : 120-36-5
-:CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC                                                                                                                                                                                                                                                                                                                                                                              :     11.1164:      3.2900:      1.9461:      1.3439:      1.0722:     YES     : 121-75-5
-:CC2(OC(=O)N(Nc1ccccc1)C2=O)c4ccc(Oc3ccccc3)cc4                                                                                                                                                                                                                                                                                                                                                                :     15.1233:      4.4900:      2.6191:      1.8709:      8.1239:     NO      : 131807-57-3
-:ClC(Cl)(Cl)SN2C(=O)c1ccccc1C2=O                                                                                                                                                                                                                                                                                                                                                                               :     23.6632:      4.3000:      4.0535:      0.2465:      2.0748:     YES     : 133-07-3
-:O=C(OCCC)c1cnc(cc1)C(=O)OCCC                                                                                                                                                                                                                                                                                                                                                                                  :      5.2375:      2.4000:      0.9586:      1.4414:      0.0539:     YES     : 136-45-8
-:n1c3ccccc3nc1c2cscn2                                                                                                                                                                                                                                                                                                                                                                                          :      6.4168:      2.5600:      1.1567:      1.4033:      4.0594:     YES     : 148-79-8
-:Clc1cc(cc(Cl)c1C)C(=O)NC(C)(CC)C(=O)CCl                                                                                                                                                                                                                                                                                                                                                                       :     15.1605:      3.3300:      2.6254:      0.7046:      0.0803:     YES     : 156052-68-5
-:O=C1N(Cl)C(=O)N(Br)C1(C)C                                                                                                                                                                                                                                                                                                                                                                                     :     10.6488:      2.5100:      1.8675:      0.6425:      3.0537:     YES     : 16079-88-2
-:S=C3N=CNN3CC(O)(Cc1ccccc1Cl)C2(Cl)CC2                                                                                                                                                                                                                                                                                                                                                                         :     21.7771:      2.2700:      3.7367:     -1.4667:      3.0973:     YES     : 178928-70-6
-:O=S(N)(=O)c1cc(c(c(c1)[N+]([O-])=O)N(CCC)CCC)[N+]([O-])=O                                                                                                                                                                                                                                                                                                                                                     :     17.5222:      2.0300:      3.0220:     -0.9920:      0.1110:     YES     : 19044-88-3
-:Clc1cc(Cl)ccc1OCC(=O)OCC(CC)CCCC                                                                                                                                                                                                                                                                                                                                                                              :     11.3803:      0.5400:      1.9904:     -1.4504:      1.0561:     YES     : 1928-43-4
-:Cc1ccc(cc1)S(=O)(=O)C(I)I                                                                                                                                                                                                                                                                                                                                                                                     :     11.4055:      3.5100:      1.9946:      1.5154:      5.0614:     NO      : 20018-09-1
-:O=C1C(=NN=C(SC)N1N)C(C)(C)C                                                                                                                                                                                                                                                                                                                                                                                   :      8.3458:      0.4500:      1.4807:     -1.0307:      1.0866:     YES     : 21087-64-9
-:O=C(SCC)N1CCCCCC1                                                                                                                                                                                                                                                                                                                                                                                             :      8.4312:      0.9700:      1.4950:     -0.5250:      0.0493:     YES     : 2212-67-1
-:Cc1nc(nc(OC(=O)N(C)C)c1C)N(C)C                                                                                                                                                                                                                                                                                                                                                                                :      6.2638:      0.4800:      1.1310:     -0.6510:      0.0791:     YES     : 23103-98-2
-:Clc2cccc(Cl)c2C(=O)NCc1ncc(cc1Cl)C(F)(F)F                                                                                                                                                                                                                                                                                                                                                                     :     14.6498:      3.0400:      2.5396:      0.5004:      0.1315:     YES     : 239110-15-7
-:C\C=C\C2C(C(=O)OCc1c(F)c(F)c(COC)c(F)c1F)C2(C)C                                                                                                                                                                                                                                                                                                                                                               :     15.7106:      5.4800:      2.7178:      2.7622:      1.1605:     YES     : 240494-70-6
-:Clc1cc(Cl)ccc1OCC(=O)OCCCCCC(C)C                                                                                                                                                                                                                                                                                                                                                                              :     11.3803:      1.1800:      1.9904:     -0.8104:      1.0561:     YES     : 25168-26-7
-:O=C(OC)C3(O)c1ccccc1c2ccc(Cl)cc23                                                                                                                                                                                                                                                                                                                                                                             :     16.9998:      1.9900:      2.9343:     -0.9443:      2.0706:     YES     : 2536-31-4
-:ClC(Cl)(Cl)c1nc(OCC)sn1                                                                                                                                                                                                                                                                                                                                                                                       :     11.3577:      2.5100:      1.9866:      0.5234:      3.0335:     YES     : 2593-15-9
-:C/C(C)=C/C3C(C(=O)OCc2cccc(Oc1ccccc1)c2)C3(C)C                                                                                                                                                                                                                                                                                                                                                                :     21.6796:      4.3200:      3.7204:      0.5996:      5.1136:     NO      : 26002-80-2
-:O=C1C=CSN1CCCCCCCC                                                                                                                                                                                                                                                                                                                                                                                            :     13.2008:      3.5100:      2.2962:      1.2138:      0.0621:     YES     : 26530-20-1
-:CSc2nc(NC1CC1)nc(NC(C)(C)C)n2                                                                                                                                                                                                                                                                                                                                                                                 :      7.7613:      2.4800:      1.3825:      1.0975:      1.0899:     YES     : 28159-98-0
-:O=C(OCc2cc(Cc1ccccc1)oc2)[C@@H]3[C@@H](/C=C(\C)C)C3(C)C                                                                                                                                                                                                                                                                                                                                                       :     21.3627:      5.7400:      3.6671:      2.0729:      9.1093:     NO      : 28434-01-7
-:Clc1cc(Cl)c(Cl)nc1OP(=S)(OCC)OCC                                                                                                                                                                                                                                                                                                                                                                              :     18.4047:      4.1100:      3.1703:      0.9397:      2.0705:     YES     : 2921-88-2
-:O=C(C)NP(=O)(OC)SC                                                                                                                                                                                                                                                                                                                                                                                            :      7.4278:     -0.6000:      1.3265:     -1.9265:      1.0489:     YES     : 30560-19-1
-:CCCOP(=S)(OP(=S)(OCCC)OCCC)OCCC                                                                                                                                                                                                                                                                                                                                                                               :     13.8165:      3.5700:      2.3996:      1.1704:      2.0757:     YES     : 3244-90-4
-:[O-][N+](=O)c1cc(cc([N+]([O-])=O)c1N(CCC)CCC)C(C)C                                                                                                                                                                                                                                                                                                                                                            :     16.1842:      2.5900:      2.7973:     -0.2073:      0.0900:     YES     : 33820-53-0
-:COP(=S)(OC)Oc1ccc(cc1)Sc2ccc(cc2)OP(=S)(OC)OC                                                                                                                                                                                                                                                                                                                                                                 :     24.3848:      1.6900:      4.1748:     -2.4848:      3.1322:     YES     : 3383-96-8
-:ClCC(=O)N(COCC)c1c(C)cccc1CC                                                                                                                                                                                                                                                                                                                                                                                  :     11.3011:      2.3500:      1.9771:      0.3729:      0.0613:     YES     : 34256-82-1
-:Clc2ccc(NC(=O)NC(=O)c1c(F)cccc1F)cc2                                                                                                                                                                                                                                                                                                                                                                          :      6.6376:      0.3500:      1.1938:     -0.8438:      1.1101:     YES     : 35367-38-5
-:Brc1cc(cc(Br)c1OC(=O)CCC)C#N                                                                                                                                                                                                                                                                                                                                                                                  :     19.1126:      4.0800:      3.2892:      0.7908:      6.0501:     NO      : 3861-41-4
-:Brc1cc(Cl)c(OP(=O)(OCC)SCCC)cc1                                                                                                                                                                                                                                                                                                                                                                               :     19.5006:      4.1700:      3.3544:      0.8156:      3.0687:     YES     : 41198-08-7
-:O=C1OCC(CC)O1                                                                                                                                                                                                                                                                                                                                                                                                 :      4.4456:     -0.6000:      0.8256:     -1.4256:      2.0230:     YES     : 4437-85-8
-:OC(c1ccc(Cl)cc1)(c2ccc(Cl)cc2)C(=O)OCC                                                                                                                                                                                                                                                                                                                                                                        :     15.7267:      2.4000:      2.7204:     -0.3204:      0.0726:     YES     : 510-15-6
-:CC(C)CCCCCCCCCCCCCCCOCCOCCO                                                                                                                                                                                                                                                                                                                                                                                   :      5.5994:      0.5600:      1.0194:     -0.4594:      0.0369:     YES     : 52292-17-8
-:Cc2cc(C)nc(Nc1ccccc1)n2                                                                                                                                                                                                                                                                                                                                                                                       :     10.4774:      1.2900:      1.8387:     -0.5487:      1.0660:     YES     : 53112-28-0
-:CC(C)(C)[C@H](O)[C@H](Oc1ccc(cc1)c2ccccc2)n3cncn3                                                                                                                                                                                                                                                                                                                                                             :     15.5484:      2.1900:      2.6905:     -0.5005:      4.0986:     YES     : 55179-31-2
-:O=C(NCCCC)OCC#CI                                                                                                                                                                                                                                                                                                                                                                                              :      4.6816:      3.5900:      0.8652:      2.7248:      2.0311:     YES     : 55406-53-6
-:Clc1cc(Cl)c(Cl)nc1OP(=S)(OC)OC                                                                                                                                                                                                                                                                                                                                                                                :     17.9053:      4.4100:      3.0864:      1.3236:      2.0679:     YES     : 5598-13-0
-:O=[N+]([O-])\C=C1\NCCCS1                                                                                                                                                                                                                                                                                                                                                                                      :     13.8630:      0.1400:      2.4074:     -2.2674:      2.0628:     YES     : 58842-20-9
-:COP(=O)(OC)O\C=C(\Cl)Cl                                                                                                                                                                                                                                                                                                                                                                                       :     10.0892:      3.3400:      1.7735:      1.5665:      3.0463:     YES     : 62-73-7
-:Clc2cc(NC(=O)Nc1ccccc1)ccn2                                                                                                                                                                                                                                                                                                                                                                                   :      4.1861:      1.4300:      0.7820:      0.6480:      1.0691:     YES     : 68157-60-8
-:Clc3cc(ccc3NC(C(=O)OC(C#N)c2cccc(Oc1ccccc1)c2)C(C)C)C(F)(F)F                                                                                                                                                                                                                                                                                                                                                  :     24.2484:      5.2400:      4.1518:      1.0882:      1.1936:     YES     : 69409-94-5
-:O=C2CN(CC#C)C(=O)N2COC(=O)C1C(/C=C(\C)C)C1(C)C                                                                                                                                                                                                                                                                                                                                                                :     14.1903:      3.9000:      2.4624:      1.4376:      2.1175:     YES     : 72963-72-5
-:CCC\C(NOCC)=C1/C(=O)CC(CC(C)SCC)CC1=O                                                                                                                                                                                                                                                                                                                                                                         :     13.6826:      0.2800:      2.3771:     -2.0971:      3.0872:     YES     : 74051-80-2
-:C\C(C)=C/C3C(C(=O)OCN2C(=O)C=1CCCCC=1C2=O)C3(C)C                                                                                                                                                                                                                                                                                                                                                              :     16.2434:      4.9500:      2.8072:      2.1428:      5.1204:     NO      : 7696-12-0
-:CCC12COCN2COC1                                                                                                                                                                                                                                                                                                                                                                                                :      2.5768:     -0.1900:      0.5117:     -0.7017:      2.0346:     YES     : 7747-35-5
-:CCOc1ccc(cc1)C(C)(C)COCc3cc(Oc2ccccc2)ccc3                                                                                                                                                                                                                                                                                                                                                                    :     21.2187:      5.0600:      3.6429:      1.4171:      0.1262:     YES     : 80844-07-1
-:C[C@@]1(N=C(NC1=O)c2ncc(CC)cc2C(=O)O)C(C)C                                                                                                                                                                                                                                                                                                                                                                    :      4.6124:     -0.0800:      0.8536:     -0.9336:      1.1012:     YES     : 81335-77-5
-:C=C(C)[C@@H]2Oc3ccc1C(=O)[C@H]4c5cc(OC)c(OC)cc5OC[C@H]4Oc1c3C2                                                                                                                                                                                                                                                                                                                                                :     17.7468:      5.1500:      3.0598:      2.0902:     16.1206:     NO      : 83-79-4
-:Cc1cc(C)nn1CO                                                                                                                                                                                                                                                                                                                                                                                                 :      6.0981:      0.0100:      1.1031:     -1.0931:      1.0397:     YES     : 85264-33-1
-:O=C(OC)c1nc(nc(N)c1Cl)C2CC2                                                                                                                                                                                                                                                                                                                                                                                   :      7.9130:      1.2100:      1.4080:     -0.1980:      0.0646:     YES     : 858954-83-3
-:O=C(Nc1nc(cc(OC(F)F)n1)OC(F)F)NS(=O)(=O)c2ccccc2C(=O)OC                                                                                                                                                                                                                                                                                                                                                       :     16.1988:      0.3500:      2.7997:     -2.4497:      1.1923:     YES     : 86209-51-0
-:O=C(O)Cc2cccc1ccccc12                                                                                                                                                                                                                                                                                                                                                                                         :      9.6004:      0.8200:      1.6914:     -0.8714:      1.0495:     YES     : 86-87-3
-:Clc1c(O)c(Cl)c(Cl)c(Cl)c1Cl                                                                                                                                                                                                                                                                                                                                                                                   :     15.2036:      3.5500:      2.6326:      0.9174:      0.0481:     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                                                                                                                                                                                                                                                                                                                                     :     25.7499:      6.2700:      4.4041:      1.8659:      8.1648:     NO      : 91465-08-6
-:S=P(Sc1ccccc1)(CC)OCC                                                                                                                                                                                                                                                                                                                                                                                         :     14.4579:      3.6900:      2.5073:      1.1827:      2.0569:     YES     : 944-22-9
-:Clc1cc(Cl)ccc1OCC(=O)O                                                                                                                                                                                                                                                                                                                                                                                        :      8.3333:     -0.2100:      1.4786:     -1.6886:      1.0414:     YES     : 94-75-7
-:Clc1cc(Cl)ccc1OCC(=O)OCCCC                                                                                                                                                                                                                                                                                                                                                                                    :      9.3477:      2.8400:      1.6490:      1.1910:      1.0469:     YES     : 94-80-4
-:O=C(OCC)C1CC(=O)/C(C(=O)C1)=C(/O)C2CC2                                                                                                                                                                                                                                                                                                                                                                        :      6.5464:      0.5800:      1.1784:     -0.5984:      2.0926:     YES     : 95266-40-3
-:CC[C@H](C)SP(=O)(S[C@@H](C)CC)OCC                                                                                                                                                                                                                                                                                                                                                                             :     12.6031:      3.3100:      2.1958:      1.1142:      3.0589:     YES     : 95465-99-9
-:CC(C)(C)N2N=CC(SCc1ccc(cc1)C(C)(C)C)=C(Cl)C2=O                                                                                                                                                                                                                                                                                                                                                                :     20.0143:      5.2000:      3.4406:      1.7594:      3.1016:     YES     : 96489-71-3
-:CC(CC)SP(=O)(OCC)N1CCSC1=O                                                                                                                                                                                                                                                                                                                                                                                    :     12.5275:      0.4100:      2.1831:     -1.7731:      1.0839:     YES     : 98886-44-3
#:CCCc1cc2OCOc2cc1COCCOCCOCCCC                                                                                                                                                                                                                                                                                                                                                                                  :      9.4217:      1.7400:      1.6614:      0.0786:      1.0654:     YES     : 51-03-6
#:Clc1cc(NC(=O)OC(C)C)ccc1                                                                                                                                                                                                                                                                                                                                                                                      :      5.9395:      1.5700:      1.0765:      0.4935:      0.0546:     YES     : 101-21-3
#:O=C4C=1CCCCC=1C(=O)N4c2cc3c(cc2F)OCC(=O)N3CC#C                                                                                                                                                                                                                                                                                                                                                                :     15.7400:      2.1900:      2.7227:     -0.5327:      8.1305:     NO      : 103361-09-7
#:O=C\C=C\c1ccccc1                                                                                                                                                                                                                                                                                                                                                                                              :     10.5608:      1.9000:      1.8527:      0.0473:      1.0395:     YES     : 104-55-2
#:O=C(OCC#C)[C@@H](C)Oc1ccc(cc1)Oc2ncc(Cl)cc2F                                                                                                                                                                                                                                                                                                                                                                  :     16.3477:      2.9500:      2.8248:      0.1252:      2.0995:     YES     : 105512-06-9
#:CC(C)(C)c1nc(SCC(=O)OCC)n(n1)C(=O)N(C)C                                                                                                                                                                                                                                                                                                                                                                       :     14.4714:      2.7700:      2.5096:      0.2604:      0.0932:     YES     : 112143-82-5
#:CC(C)Oc1ccccc1OC(=O)NC                                                                                                                                                                                                                                                                                                                                                                                        :      6.6502:      1.7500:      1.1959:      0.5541:      1.0556:     YES     : 114-26-1
#:Clc3ccc(CCC(Cn1cncn1)(C#N)c2ccccc2)cc3                                                                                                                                                                                                                                                                                                                                                                        :     14.9179:      2.3500:      2.5846:     -0.2346:      1.1028:     YES     : 114369-43-6
#:OC(c1ccc(Cl)cc1)(c2ccc(Cl)cc2)C(Cl)(Cl)Cl                                                                                                                                                                                                                                                                                                                                                                     :     24.3398:      3.4800:      4.1672:     -0.6872:      0.0675:     YES     : 115-32-2
#:CC(C)Cc1c(c(nc(C(F)F)c1C(=O)OC)C(F)(F)F)C2=NCCS2                                                                                                                                                                                                                                                                                                                                                              :     15.6929:      2.0700:      2.7148:     -0.6448:      2.1847:     YES     : 117718-60-2
#:Clc1ccc(cc1)Oc2ccc(c(Cl)c2)[C@@]4(Cn3ncnc3)OC[C@@H](C)O4                                                                                                                                                                                                                                                                                                                                                      :     14.6659:      2.5800:      2.5423:      0.0377:     11.1001:     NO      : 119446-68-3
#:Oc2ccc(Cl)cc2Cc1ccccc1                                                                                                                                                                                                                                                                                                                                                                                        :     13.9462:      2.4800:      2.4214:      0.0586:      0.0604:     YES     : 120-32-1
#:c1ccccc1Nc2ccccc2                                                                                                                                                                                                                                                                                                                                                                                             :      7.7498:      1.8900:      1.3806:      0.5094:      1.0433:     YES     : 122-39-4
#:Fc1ccc(cc1)Oc2ccnc3cc(Cl)cc(Cl)c23                                                                                                                                                                                                                                                                                                                                                                            :     17.4189:      3.0600:      3.0047:      0.0553:      2.0904:     YES     : 124495-18-7
#:Clc1ccc(cc1)CC3CCC(C(C)C)C3(O)Cn2cncn2                                                                                                                                                                                                                                                                                                                                                                        :     12.7606:      2.3400:      2.2222:      0.1178:      2.0892:     YES     : 125225-28-7
#:O=C(Nc1ccc(O)c(Cl)c1Cl)C2(C)CCCCC2                                                                                                                                                                                                                                                                                                                                                                            :     14.0312:      2.3500:      2.4357:     -0.0857:      1.0681:     YES     : 126833-17-8
#:O=C(OCC)C(Cl)Cc1cc(c(F)cc1Cl)N2N=C(C)N(C2=O)C(F)F                                                                                                                                                                                                                                                                                                                                                             :     16.2886:      2.4100:      2.8148:     -0.4048:      3.1439:     YES     : 128639-02-1
#:O=C(SC)c1cccc2nnsc12                                                                                                                                                                                                                                                                                                                                                                                          :      8.6096:      2.3800:      1.5250:      0.8550:      5.0475:     NO      : 135158-54-2
#:O=C(OCC)C2(C)CC(=NN2c1ccc(Cl)cc1Cl)C(=O)OCC                                                                                                                                                                                                                                                                                                                                                                   :     14.9628:      1.9500:      2.5921:     -0.6421:      2.0860:     YES     : 135590-91-9
#:O=C(Oc1cccc(c1)NC(=O)OCC)Nc2ccccc2                                                                                                                                                                                                                                                                                                                                                                            :      8.5330:      2.2500:      1.5121:      0.7379:      1.0853:     YES     : 13684-56-5
#:O=C(Oc1cccc(c1)NC(=O)OC)Nc2cc(C)ccc2                                                                                                                                                                                                                                                                                                                                                                          :      8.6942:      2.3300:      1.5392:      0.7908:      1.0898:     YES     : 13684-63-4
#:O=C(COc1nnc(s1)C(F)(F)F)N(c2ccc(F)cc2)C(C)C                                                                                                                                                                                                                                                                                                                                                                   :     11.6991:      2.0200:      2.0439:     -0.0239:      4.1511:     YES     : 142459-58-3
#:O=C(OC)/C(=N\OC)c2ccccc2COc1ccccc1C                                                                                                                                                                                                                                                                                                                                                                           :     13.0863:      3.2200:      2.2769:      0.9431:      2.1047:     YES     : 143390-89-0
#:O=C(NN(C)C)CCC(=O)O                                                                                                                                                                                                                                                                                                                                                                                           :      1.3020:      0.0300:      0.2975:     -0.2675:      1.0361:     YES     : 1596-84-5
#:ClCC(=O)N(COC)c1c(cccc1CC)CC                                                                                                                                                                                                                                                                                                                                                                                  :     11.3011:      2.1800:      1.9771:      0.2029:      0.0613:     YES     : 15972-60-8
#:COc1nc(NC(C)C)nc(NC(C)C)n1                                                                                                                                                                                                                                                                                                                                                                                    :      6.5281:      1.0500:      1.1754:     -0.1254:      0.0749:     YES     : 1610-18-0
#:Cc1csc(C)c1N(C(C)COC)C(=O)CCl                                                                                                                                                                                                                                                                                                                                                                                 :     10.9645:      1.6400:      1.9205:     -0.2805:      3.0612:     YES     : 163515-14-8
#:CCOC(=O)C=1CC(ON=1)(c2ccccc2)c3ccccc3                                                                                                                                                                                                                                                                                                                                                                         :     13.4976:      2.9400:      2.3460:      0.5940:      1.1130:     YES     : 163520-33-0
#:FC(F)(F)Oc1ccc(cc1)N(C(=O)OC)C(=O)N2N=C3c4ccc(Cl)cc4CC3(OC2)C(=O)OC                                                                                                                                                                                                                                                                                                                                           :     19.6736:      2.9100:      3.3834:     -0.4734:     10.1871:     NO      : 173584-44-6
#:O=C(Nc1ccsc1C(C)CC(C)C)c2cn(C)nc2C(F)(F)F                                                                                                                                                                                                                                                                                                                                                                     :     15.5205:      2.9700:      2.6858:      0.2842:      4.1259:     YES     : 183675-82-3
#:O=C(OCC)COc1cc(c(F)cc1Cl)N2N=CC(=C(C)C2=O)C(F)(F)F                                                                                                                                                                                                                                                                                                                                                            :     15.7797:      2.0400:      2.7294:     -0.6894:      3.1620:     YES     : 188489-07-8
#:O=C(SCCC)N(CCC)CCC                                                                                                                                                                                                                                                                                                                                                                                            :      7.1223:      1.7600:      1.2752:      0.4848:      0.0397:     YES     : 1929-77-7
#:O=C(Nc1cc(ccc1)C(F)(F)F)N(C)C                                                                                                                                                                                                                                                                                                                                                                                 :      8.7474:      0.9500:      1.5481:     -0.5981:      1.1059:     YES     : 2164-17-2
#:[O-][N+](=O)C(CC)CN1CCOCC1                                                                                                                                                                                                                                                                                                                                                                                    :      7.6048:      2.4000:      1.3562:      1.0438:      0.0542:     YES     : 2224-44-4
#:Cl/C(Cl)=C(/Cl)CSC(=O)N(C(C)C)C(C)C                                                                                                                                                                                                                                                                                                                                                                           :     14.3328:      2.4000:      2.4863:     -0.0863:      3.0644:     YES     : 2303-17-5
#:S=C(Nc1ccccc1NC(=S)NC(=O)OC)NC(=O)OC                                                                                                                                                                                                                                                                                                                                                                          :      7.0805:      1.4900:      1.2681:      0.2219:      1.0964:     YES     : 23564-05-8
#:S=P(Oc1ccccc1C(=O)OC(C)C)(NC(C)C)OCC                                                                                                                                                                                                                                                                                                                                                                          :     14.1367:      2.2800:      2.4534:     -0.1734:      1.0947:     YES     : 25311-71-1
#:O=C2NSc1ccccc12                                                                                                                                                                                                                                                                                                                                                                                               :     12.0413:      1.9800:      2.1014:     -0.1214:      3.0450:     YES     : 2634-33-5
#:COc1cc(Cl)c(cc1Cl)OC                                                                                                                                                                                                                                                                                                                                                                                          :     12.3059:      1.7500:      2.1458:     -0.3958:      0.0466:     YES     : 2675-77-6
#:FC(F)(F)c1cc(ccc1)N2N=CC(NC)=C(Cl)C2=O                                                                                                                                                                                                                                                                                                                                                                        :      9.6823:      1.5700:      1.7052:     -0.1352:      4.1153:     YES     : 27314-13-2
#:Clc1ccc(CSC(=O)N(CC)CC)cc1                                                                                                                                                                                                                                                                                                                                                                                    :     11.3338:      2.3500:      1.9826:      0.3674:      0.0628:     YES     : 28249-77-6
#:O=S(CCSP(=O)(OC)OC)CC                                                                                                                                                                                                                                                                                                                                                                                         :     10.0171:      2.5300:      1.7614:      0.7686:      1.0522:     YES     : 301-12-2
#:O=C(Oc1cc(C)c(c(C)c1)N(C)C)NC                                                                                                                                                                                                                                                                                                                                                                                 :      7.0686:      1.2000:      1.2661:     -0.0661:      0.0759:     YES     : 315-18-4
#:Cc1cc(OP(=S)(OCC)OCC)nc(n1)C(C)C                                                                                                                                                                                                                                                                                                                                                                              :     15.7030:      2.8800:      2.7165:      0.1635:      1.0857:     YES     : 333-41-5
#:[O-][N+](=O)c1cc(cc([N+]([O-])=O)c1NC(C)CC)C(C)(C)C                                                                                                                                                                                                                                                                                                                                                           :     16.1578:      2.9000:      2.7929:      0.1071:      0.0932:     YES     : 33629-47-9
#:OCCSCCCCCCCC                                                                                                                                                                                                                                                                                                                                                                                                  :      5.6992:      1.8200:      1.0361:      0.7839:      0.0224:     YES     : 3547-33-9
#:CCOP(=S)(OCC)OP(=S)(OCC)OCC                                                                                                                                                                                                                                                                                                                                                                                   :     12.8176:      2.5100:      2.2318:      0.2782:      2.0704:     YES     : 3689-24-5
#:ClCC(=O)N(CC(=O)OCC)c1c(cccc1CC)CC                                                                                                                                                                                                                                                                                                                                                                            :     11.5665:      2.0400:      2.0217:      0.0183:      0.0715:     YES     : 38727-55-8
#:C/C(C)=C/C3C(C(=O)OC(C#N)c2cccc(Oc1ccccc1)c2)C3(C)C                                                                                                                                                                                                                                                                                                                                                           :     25.2067:      6.0100:      4.3128:      1.6972:      5.1222:     NO      : 39515-40-7
#:CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n2cncn2                                                                                                                                                                                                                                                                                                                                                                          :     11.3160:      1.8600:      1.9796:     -0.1196:      0.0828:     YES     : 43121-43-3
#:C/C(C)=C\CCC(\C)=C\CCC(\C)=C\CO                                                                                                                                                                                                                                                                                                                                                                               :     14.2026:      2.0900:      2.4644:     -0.3744:      2.0722:     YES     : 4602-84-0
#:Clc2cc(Cl)ccc2Oc1ccc(OC(C)C(=O)OC)cc1                                                                                                                                                                                                                                                                                                                                                                         :     14.0648:      2.2800:      2.4413:     -0.1613:      1.0801:     YES     : 51338-27-3
#:OC(C(Cl)(Cl)Cl)P(=O)(OC)OC                                                                                                                                                                                                                                                                                                                                                                                    :     13.8142:      2.1600:      2.3992:     -0.2392:      0.0445:     YES     : 52-68-6
#:S=C1SCN(C)CN1C                                                                                                                                                                                                                                                                                                                                                                                                :      6.3024:      1.0000:      1.1375:     -0.1375:      1.0503:     YES     : 533-74-4
#:Cl\C=C/CCl                                                                                                                                                                                                                                                                                                                                                                                                    :      7.0740:      1.4500:      1.2671:      0.1829:      3.0131:     YES     : 542-75-6
#:CC(C)(C)[C@@H](O)[C@H](Oc1ccc(Cl)cc1)n2cncn2                                                                                                                                                                                                                                                                                                                                                                  :      9.9524:      1.3200:      1.7505:     -0.4305:      2.0768:     YES     : 55219-65-3
#:S=P(SCSP(=S)(OCC)OCC)(OCC)OCC                                                                                                                                                                                                                                                                                                                                                                                 :     18.8893:      2.8900:      3.2517:     -0.3617:      2.0828:     YES     : 563-12-2
#:N#C\C(=N\OC)C(=O)NC(=O)NCC                                                                                                                                                                                                                                                                                                                                                                                    :      5.0301:      0.5100:      0.9237:     -0.4137:      1.0756:     YES     : 57966-95-7
#:O[C@@](c1ccccc1Cl)(c2cncnc2)c3ccc(Cl)cc3                                                                                                                                                                                                                                                                                                                                                                      :     17.3628:      2.0300:      2.9953:     -0.9653:      1.0892:     YES     : 60168-88-9
#:N#CSCSC#N                                                                                                                                                                                                                                                                                                                                                                                                     :     15.0786:      2.7300:      2.6116:      0.1184:      0.0355:     YES     : 6317-18-6
#:Clc1cc(Cl)c(Cl)nc1OCC(=O)OCCOCCCC                                                                                                                                                                                                                                                                                                                                                                             :     13.0507:      2.7400:      2.2710:      0.4690:      1.0572:     YES     : 64700-56-7
#:CC(C)Oc1cccc(c1)NC(=O)c2ccccc2C(F)(F)F                                                                                                                                                                                                                                                                                                                                                                        :     11.6965:      1.7800:      2.0435:     -0.2635:      0.1302:     YES     : 66332-96-5
#:CC3(C)CN/C(=N\N=C(/C=C/c1ccc(cc1)C(F)(F)F)\C=C\c2ccc(cc2)C(F)(F)F)NC3                                                                                                                                                                                                                                                                                                                                         :     26.9953:      3.4900:      4.6132:     -1.1232:      7.2767:     NO      : 67485-29-4
#:CC2CN(CC(C)Cc1ccc(cc1)C(C)(C)C)CC(C)O2                                                                                                                                                                                                                                                                                                                                                                        :     11.7244:      1.9400:      2.0482:     -0.1082:      1.0810:     YES     : 67564-91-4
#:Cl\C(=C/C3C(C(=O)OC(C#N)c2cccc(Oc1ccccc1)c2)C3(C)C)C(F)(F)F                                                                                                                                                                                                                                                                                                                                                   :     29.4577:      5.9200:      5.0268:      0.8932:      4.1753:     YES     : 68085-85-8
#:Cl\C(Cl)=C/C3C(C(=O)OC(C#N)c2ccc(F)c(Oc1ccccc1)c2)C3(C)C                                                                                                                                                                                                                                                                                                                                                      :     30.0448:      6.1600:      5.1255:      1.0345:      4.1437:     YES     : 68359-37-5
#:C/C(C)=C\CCC(\C)=C\CCC(C)(O)C=C                                                                                                                                                                                                                                                                                                                                                                               :     11.8156:      2.0900:      2.0635:      0.0265:      2.0627:     YES     : 7212-44-4
#:CCCN(CCC)C(=O)SCC                                                                                                                                                                                                                                                                                                                                                                                             :      5.0926:      0.9800:      0.9342:      0.0458:      0.0394:     YES     : 759-94-4
#:CCCCSP(=O)(SCCCC)SCCCC                                                                                                                                                                                                                                                                                                                                                                                        :     15.8738:      2.2700:      2.7452:     -0.4752:      1.0618:     YES     : 78-48-8
#:[O-][N+](=O)c2cc(c(Cl)c(c2Nc1ncc(cc1Cl)C(F)(F)F)[N+]([O-])=O)C(F)(F)F                                                                                                                                                                                                                                                                                                                                         :     24.5807:      3.6300:      4.2077:     -0.5777:      2.2027:     YES     : 79622-59-6
#:Clc1c(c(Cl)c(Cl)c(Cl)c1Cl)[N+]([O-])=O                                                                                                                                                                                                                                                                                                                                                                        :     21.1921:      2.9700:      3.6385:     -0.6685:      0.0614:     YES     : 82-68-8
#:Clc1cc(Cl)ccc1O[C@H](C)C(=O)OCC(CC)CCCC                                                                                                                                                                                                                                                                                                                                                                       :     11.9552:      1.6400:      2.0870:     -0.4470:      2.0600:     YES     : 865363-39-9
#:Cc1csc(C)c1N(C(=O)CCl)[C@@H](C)COC                                                                                                                                                                                                                                                                                                                                                                            :     11.1068:      2.0300:      1.9444:      0.0856:      4.0584:     YES     : 87674-68-8
#:Oc1cc(C)c(Cl)c(C)c1                                                                                                                                                                                                                                                                                                                                                                                           :     10.3568:      2.3100:      1.8185:      0.4915:      0.0455:     YES     : 88-04-0
#:Oc2ccccc2c1ccccc1                                                                                                                                                                                                                                                                                                                                                                                             :     10.4434:      1.6300:      1.8330:     -0.2030:      0.0476:     YES     : 90-43-7
#:c1cccc2ccccc12                                                                                                                                                                                                                                                                                                                                                                                                :      8.2370:      1.8100:      1.4624:      0.3476:      1.0316:     YES     : 91-20-3
#:CC(C)(C)c1ncc(OP(=S)(OCC)OC(C)C)cn1                                                                                                                                                                                                                                                                                                                                                                           :     11.2531:      2.1600:      1.9690:      0.1910:      1.0797:     YES     : 96182-53-5
#:FC(F)(F)c1nc(c(c(CC(C)C)c1C(=O)SC)C(=O)SC)C(F)F                                                                                                                                                                                                                                                                                                                                                               :     17.7282:      2.9400:      3.0566:     -0.1166:      1.1681:     YES     : 97886-45-8
