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



SMILES is used in the model

Data from SMILES-file (#TotalSet'.txt)
Threshold=5
The number of active SMILES attributes (ASA) =57

CORRELATION BALANCE is used

Sk are used
SSk are used


Attention! Some SMILES are containing dot (i.e. "."); Dots are replaced by ""

IMPORTANT: In the case of classic scheme W%=N101/Nall, otherwise W%=N111/Nall
Percent of ASA with presence in all sets (W%) =100

Defect of Split = 115.16

Intercept (c0) and slope (c1) calculated for each set individually:
Training set   : c0=   0.47100 c1=   0.20030
InvTraining set: c0=   0.31543 c1=   0.25418
Calibration set: c0=   0.62061 c1=   0.18270

Slope and intesept calculated with training set give the model:

Endpoint =   0.4709971 ( 0.0315947) +    0.2003018 ( 0.0033544) * 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
                                 :  0.4071:  0.5460:  0.7714
                                1:  0.0256:  0.0109:  0.0016
                                2:  0.0020:  0.0229:  0.0286
                                3:  0.0840:  0.0017:  0.0595
                                4:  0.0049:  0.0018:  0.0030
                                5:  0.0183:  0.0027:  0.0018
                                6:  0.0006:  0.0000:  0.0023
                                7:  0.0008:  0.0254:  0.0122
                                8:  0.0001:  0.0047:  0.0199
                                9:  0.0420:  0.0125:  0.0016
                               10:  0.0005:  0.0005:  0.0000
Rr2, i.e. average randomized R   :  0.0179:  0.0083:  0.0130
   CRp2=R*sqrt(R2-Rr2) [1]       :  0.3981:  0.5419:  0.7649:

 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          =    0.7714
r02         =    0.7489
rr02        =    0.7656
(r2-r02)/r2 =    0.0293 should be < 0.1 [1]
(r2-rr02)/r2=    0.0076 should be < 0.1 [1]
k           =    0.9794 should be 0.85 <  k < 1.15 [1]
kk          =    0.9858 should be 0.85 < kk < 1.15 [1]
Rm2(test)   =    0.6555 should be > 0.5 [2]

n           =      78
r2          =    0.7714
r02         =    0.7656
rr02        =    0.7489
(r2-r02)/r2 =    0.0076 should be < 0.1 [1]
(r2-rr02)/r2=    0.0293 should be < 0.1 [1]
k           =    0.9858 should be 0.85 <  k < 1.15 [1]
kk          =    0.9794 should be 0.85 < kk < 1.15 [1]
R*m2(test)  =    0.7125 should be > 0.5 [2]

Average Rm2 = 0.6840 should be larger 0.5 [3]
Delta Rm2 = 0.0570 should be lower 0.2 [3]
$$$
        :  n :  R2   :  CCC  :  IIC  :  CII  :  Q2   : CCCP  :  Q2F1 :  Q2F2 :  Q2F3 : <Rm2> :  RMSE  :    MAE :  F     
       A:  79: 0.4071: 0.5787: 0.5342: 0.7438: 0.3742: 0.0340:       :       :       :       :    1.27:    1.11:       53
       P:  77: 0.5460: 0.6252: 0.6969: 0.7754: 0.5237: 0.0443:       :       :       :       :    1.35:    1.20:       90
       C:  78: 0.7714: 0.8777: 0.8590: 0.8723: 0.7486: 0.6849: 0.7796: 0.7642: 0.9355: 0.6840:   0.453:   0.377:      257

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

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

DefectSMILES should be less than value of [ 2 x Average Defect SMILES ] =       5.8089
 AD = Applicability domain

 :SMILES                                                                                                                                                                                                                                                                                                                                                                                                        :   DCW(5,15):        Expr:        Calc:   Expr-Calc:DefectSMILES:     AD      : ID 
+:CN(C)C=O                                                                                                                                                                                                                                                                                                                                                                                                      :      0.0989:     -1.9900:      0.4908:     -2.4808:      0.0184:     YES     : 68-12-2
+:Clc1cc(Cl)ccc1OCC(=O)OC(C)C                                                                                                                                                                                                                                                                                                                                                                                   :      8.0770:      2.5800:      2.0888:      0.4912:      1.0407:     YES     : 94-11-1
+:O=S(=O)(NC(=O)Nc1nc(OC)cc(OC)n1)c2ncccc2C(F)(F)F                                                                                                                                                                                                                                                                                                                                                              :      5.6558:      0.5500:      1.6039:     -1.0539:      1.1389:     YES     : 104040-78-0
+:CC(C)CCC(C)(CC)C(=O)NC                                                                                                                                                                                                                                                                                                                                                                                        :      1.9524:      0.4100:      0.8621:     -0.4521:      0.0383:     YES     : 105726-67-8
+:O=C(OC)Nc1nc2ccccc2n1                                                                                                                                                                                                                                                                                                                                                                                         :      1.4309:      2.1600:      0.7576:      1.4024:      1.0490:     YES     : 10605-21-7
+:O=C(\C=C(/c1ccc(Cl)cc1)c2ccc(OC)c(OC)c2)N3CCOCC3                                                                                                                                                                                                                                                                                                                                                              :     13.2367:      1.8000:      3.1223:     -1.3223:      4.1064:     YES     : 110488-70-5
+:CC(=O)CCCCCCCCC                                                                                                                                                                                                                                                                                                                                                                                               :      0.8849:      1.7500:      0.6482:      1.1018:      0.0162:     YES     : 112-12-9
+:CCC(CCCC)CN2C(=O)[C@@H]3[C@H]1C[C@H](C=C1)[C@@H]3C2=O                                                                                                                                                                                                                                                                                                                                                         :      7.9734:      3.2100:      2.0681:      1.1419:      9.0756:     NO      : 113-48-4
+:CC(C)(\C=N\OC(=O)NC)SC                                                                                                                                                                                                                                                                                                                                                                                        :      4.3902:      2.5300:      1.3504:      1.1796:      3.0638:     YES     : 116-06-3
+:O=C1N(Cl)C(=O)N(Cl)C1(C)C                                                                                                                                                                                                                                                                                                                                                                                     :      5.3429:      2.3400:      1.5412:      0.7988:      0.0600:     YES     : 118-52-5
+:Clc2c(C(=O)NCc1ccc(cc1)C(C)(C)C)n(C)nc2CC                                                                                                                                                                                                                                                                                                                                                                     :     13.8312:      4.2700:      3.2414:      1.0286:      0.0900:     YES     : 119168-77-3
+:FC(F)(F)S(=O)c1c(N)n(nc1C#N)c2c(Cl)cc(cc2Cl)C(F)(F)F                                                                                                                                                                                                                                                                                                                                                          :     20.3775:      3.2500:      4.5526:     -1.3026:      2.1612:     YES     : 120068-37-3
+:CC(C)(C)c1ccc(cc1)CCOc3ncnc2ccccc23                                                                                                                                                                                                                                                                                                                                                                           :      9.8872:      4.4300:      2.4514:      1.9786:      2.0754:     YES     : 120928-09-8
+:CN1CCCC1                                                                                                                                                                                                                                                                                                                                                                                                      :     -1.3237:     -1.5500:      0.2058:     -1.7558:      0.0261:     YES     : 120-94-5
+:Cc2cc(nc(Nc1ccccc1)n2)C3CC3                                                                                                                                                                                                                                                                                                                                                                                   :     14.2153:      1.9700:      3.3183:     -1.3483:      1.0914:     YES     : 121552-61-2
+:CCOCn1c(c(C#N)c(Br)c1C(F)(F)F)c2ccc(Cl)cc2                                                                                                                                                                                                                                                                                                                                                                    :     12.2179:      4.7400:      2.9183:      1.8217:      3.1085:     YES     : 122453-73-0
+:Brc1c(C#N)c(nc1C(F)(F)F)c2ccc(Cl)cc2                                                                                                                                                                                                                                                                                                                                                                          :     14.2278:      5.4300:      3.3209:      2.1091:      1.1039:     YES     : 122454-29-9
+:O=[N+]([O-])C(CO)(CO)CO                                                                                                                                                                                                                                                                                                                                                                                       :      4.8100:     -0.4400:      1.4344:     -1.8744:      0.0336:     YES     : 126-11-4
+:O=C(OC)\C(=C\OC)c3ccccc3Oc2cc(Oc1ccccc1C#N)ncn2                                                                                                                                                                                                                                                                                                                                                               :     22.4866:      2.9300:      4.9751:     -2.0451:      3.1499:     YES     : 131860-33-8
+:O=C(O)c1ccccc1C(=O)Nc3cccc2ccccc23                                                                                                                                                                                                                                                                                                                                                                            :     10.7619:      0.5800:      2.6266:     -2.0466:      2.0800:     YES     : 132-66-1
+:Cc1cccc(c1)C(=O)N(CC)CC                                                                                                                                                                                                                                                                                                                                                                                       :      4.2790:      0.4300:      1.3281:     -0.8981:      0.0471:     YES     : 134-62-3
+:O=C(SC)c1cccc2nnsc12                                                                                                                                                                                                                                                                                                                                                                                          :      7.2596:      2.3800:      1.9251:      0.4549:      5.0462:     YES     : 135158-54-2
+:O=C(Oc1cccc(c1)NC(=O)OCC)Nc2ccccc2                                                                                                                                                                                                                                                                                                                                                                            :      5.6613:      2.2500:      1.6050:      0.6450:      1.0712:     YES     : 13684-56-5
+:CN(C)C(=S)SSC(=S)N(C)C                                                                                                                                                                                                                                                                                                                                                                                        :     13.2479:      3.2700:      3.1246:      0.1454:      1.0803:     YES     : 137-26-8
+:[O-][N+](=O)/N=C2\NCCN2Cc1cnc(Cl)cc1                                                                                                                                                                                                                                                                                                                                                                          :      3.1459:      0.0500:      1.1011:     -1.0511:      5.0721:     YES     : 138261-41-3
+:CC1=CCC(CC1)C(C)=C                                                                                                                                                                                                                                                                                                                                                                                            :      4.2570:      0.2300:      1.3237:     -1.0937:      1.0361:     YES     : 138-86-3
+:O=C(c2cnoc2C1CC1)c3ccc(cc3S(C)(=O)=O)C(F)(F)F                                                                                                                                                                                                                                                                                                                                                                 :     11.3307:      0.3500:      2.7406:     -2.3906:      4.1374:     YES     : 141112-29-0
+:COc1nc(NC(C)C)nc(NC(C)C)n1                                                                                                                                                                                                                                                                                                                                                                                    :      4.5281:      1.0500:      1.3780:     -0.3280:      0.0703:     YES     : 1610-18-0
+:O=S3CCON=C3c1cc2ccccc2s1                                                                                                                                                                                                                                                                                                                                                                                      :     13.7375:      3.7600:      3.2226:      0.5374:      5.0679:     YES     : 163269-30-5
+:CC(C)(/C=N/OC(=O)NC)S(C)(=O)=O                                                                                                                                                                                                                                                                                                                                                                                :      1.8997:      0.7200:      0.8515:     -0.1315:      4.0671:     YES     : 1646-88-4
+:O=C(OC)N(OC)c3ccccc3COc1ccn(n1)c2ccc(Cl)cc2                                                                                                                                                                                                                                                                                                                                                                   :     17.4283:      4.8000:      3.9619:      0.8381:      0.1164:     YES     : 175013-18-0
+:Cl\C(Cl)=C\COc2cc(Cl)c(OCCCOc1ccc(cn1)C(F)(F)F)c(Cl)c2                                                                                                                                                                                                                                                                                                                                                        :     16.5360:      2.9900:      3.7832:     -0.7932:      1.1331:     YES     : 179101-81-6
+:Clc1c(C(=O)OC)c(Cl)c(Cl)c(C(=O)OC)c1Cl                                                                                                                                                                                                                                                                                                                                                                        :     10.5062:      1.7000:      2.5754:     -0.8754:      0.0587:     YES     : 1861-32-1
+:O=C(OCC)COc1cc(c(F)cc1Cl)N2N=CC(=C(C)C2=O)C(F)(F)F                                                                                                                                                                                                                                                                                                                                                            :     13.2642:      2.0400:      3.1278:     -1.0878:      3.1253:     YES     : 188489-07-8
+:Clc1c(C#N)c(Cl)c(C#N)c(Cl)c1Cl                                                                                                                                                                                                                                                                                                                                                                                :     16.7243:      3.7500:      3.8209:     -0.0709:      0.0689:     YES     : 1897-45-6
+:CC(C)N(C(=O)CCl)c1ccccc1                                                                                                                                                                                                                                                                                                                                                                                      :      6.7098:      3.1000:      1.8150:      1.2850:      1.0415:     YES     : 1918-16-7
+:ClC(Cl)(Cl)c1cccc(Cl)n1                                                                                                                                                                                                                                                                                                                                                                                       :     12.5251:      1.7600:      2.9798:     -1.2198:      1.0329:     YES     : 1929-82-4
+:O=C(SCC)N1CCCCCC1                                                                                                                                                                                                                                                                                                                                                                                             :      4.5271:      0.9700:      1.3778:     -0.4078:      0.0487:     YES     : 2212-67-1
+:[O-][N+](=O)C(CC)CN1CCOCC1                                                                                                                                                                                                                                                                                                                                                                                    :      3.3961:      2.4000:      1.1512:      1.2488:      0.0503:     YES     : 2224-44-4
+:O=C2CC(OC(=O)C1C(/C=C(\C)C)C1(C)C)C(C)=C2CC#C                                                                                                                                                                                                                                                                                                                                                                 :     15.4296:      4.4000:      3.5616:      0.8384:      3.1132:     YES     : 23031-36-9
+:Clc1cc(cc(Cl)c1)C(=O)NC(C)(C)C#C                                                                                                                                                                                                                                                                                                                                                                              :      9.7710:      1.3800:      2.4281:     -1.0481:      0.0653:     YES     : 23950-58-5
+:Clc1cc(OCC(=O)OCCCCCC(C)C)c(Cl)cc1Cl                                                                                                                                                                                                                                                                                                                                                                          :      9.3533:      1.3400:      2.3445:     -1.0045:      0.0543:     YES     : 25168-15-4
+:O=C1c2ccccc2SN1C                                                                                                                                                                                                                                                                                                                                                                                              :      6.6556:      2.8400:      1.8041:      1.0359:      2.0415:     YES     : 2527-66-4
+:CS(=O)(=O)Oc1cc2c(cc1)OC(OCC)C2(C)C                                                                                                                                                                                                                                                                                                                                                                           :      8.9749:      1.4000:      2.2687:     -0.8687:      0.0803:     YES     : 26225-79-6
+:CC(C)(C)CC(=O)OC2=C(C(=O)OC12CCCC1)c3c(C)cc(C)cc3C                                                                                                                                                                                                                                                                                                                                                            :     12.1270:      4.3400:      2.9000:      1.4400:      2.1181:     YES     : 283594-90-1
+:Clc1ccc(NC(=O)N(C)C)cc1Cl                                                                                                                                                                                                                                                                                                                                                                                     :      5.2054:      2.0800:      1.5136:      0.5664:      0.0559:     YES     : 330-54-1
+:Clc1ccc(NC(=O)N(C)OC)cc1Cl                                                                                                                                                                                                                                                                                                                                                                                    :      4.2907:      1.9100:      1.3304:      0.5796:      0.0582:     YES     : 330-55-2
+:[O-][N+](=O)c1cc(cc([N+]([O-])=O)c1N(CCCl)CCC)C(F)(F)F                                                                                                                                                                                                                                                                                                                                                        :     12.9142:      4.4700:      3.0577:      1.4123:      1.1002:     YES     : 33245-39-5
+:CC(C)(C)c1nnc(s1)N(C)C(=O)NC                                                                                                                                                                                                                                                                                                                                                                                  :     -1.1744:      0.2000:      0.2358:     -0.0358:      4.0589:     YES     : 34014-18-1
+:N#CCCC(Br)(CBr)C#N                                                                                                                                                                                                                                                                                                                                                                                            :     13.6784:      2.1800:      3.2108:     -1.0308:      4.0558:     YES     : 35691-65-7
+:Clc1ccc(cc1)C(OCC#C)C(=O)NCCc2ccc(OCC#C)c(OC)c2                                                                                                                                                                                                                                                                                                                                                               :     10.7462:      1.9700:      2.6235:     -0.6535:      0.1022:     YES     : 374726-62-2
+:ClC(Cl)C(=O)N(CC=C)CC=C                                                                                                                                                                                                                                                                                                                                                                                       :      7.0477:      0.1700:      1.8827:     -1.7127:      1.0390:     YES     : 37764-25-3
+:CC(C)n1nc(OP(=S)(OC)OC)nc1Cl                                                                                                                                                                                                                                                                                                                                                                                  :     10.1236:      4.1800:      2.4988:      1.6812:      3.0691:     YES     : 42509-83-1
+:Clc1ccc(cc1)C(C(C)C)C(=O)OC(C#N)c3cccc(Oc2ccccc2)c3                                                                                                                                                                                                                                                                                                                                                           :     19.3780:      6.2100:      4.3524:      1.8576:      0.1251:     YES     : 51630-58-1
+:CC(C)CCCCCCCCCCCCCCCOCCOCCO                                                                                                                                                                                                                                                                                                                                                                                   :      1.3685:      0.5600:      0.7451:     -0.1851:      0.0303:     YES     : 52292-17-8
+:CC(=O)OCCCCCC\C=C/CC\C=C\CCCC                                                                                                                                                                                                                                                                                                                                                                                 :      3.4126:      0.4700:      1.1546:     -0.6846:      2.0751:     YES     : 53042-79-8
+:BrCC(=O)OCc1ccccc1                                                                                                                                                                                                                                                                                                                                                                                            :      6.5641:      3.2600:      1.7858:      1.4742:      1.0390:     YES     : 5437-45-6
+:CCOc2nc(nc(NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC)n2)NC                                                                                                                                                                                                                                                                                                                                                              :      6.2701:      3.9500:      1.7269:      2.2231:      1.1329:     YES     : 55283-68-6
+:C\N=C=S                                                                                                                                                                                                                                                                                                                                                                                                       :      5.3438:      3.1500:      1.5414:      1.6086:      1.0282:     YES     : 556-61-6
+:Brc1ccc(cc1)c2ccc(cc2)C4Cc3ccccc3C(C4)C5=C(O)c6ccccc6OC5=O                                                                                                                                                                                                                                                                                                                                                    :     19.6722:      4.3200:      4.4114:     -0.0914:     19.1181:     NO      : 56073-10-0
+:CCOP(=S)(OCC)Oc1ccc2c(c1)OC(=O)C(Cl)=C2C                                                                                                                                                                                                                                                                                                                                                                      :     13.4199:      1.7900:      3.1590:     -1.3690:      3.0842:     YES     : 56-72-4
+:C[C@@H](N(C(=O)COC)c1c(C)cccc1C)C(=O)OC                                                                                                                                                                                                                                                                                                                                                                       :      6.0800:      0.3300:      1.6888:     -1.3588:      1.0649:     YES     : 57837-19-1
+:N#C\C(=N\OC)C(=O)NC(=O)NCC                                                                                                                                                                                                                                                                                                                                                                                    :      1.5767:      0.5100:      0.7868:     -0.2768:      2.0810:     YES     : 57966-95-7
+:O=C1NC(C)=C(Cl)C(=O)N1C(C)(C)C                                                                                                                                                                                                                                                                                                                                                                                :      6.2194:      0.6700:      1.7168:     -1.0468:      0.0715:     YES     : 5902-51-2
+:CN1C=C(C(=O)C(=C1)c2cc(ccc2)C(F)(F)F)c3ccccc3                                                                                                                                                                                                                                                                                                                                                                 :      9.5703:      1.8100:      2.3880:     -0.5780:      0.1386:     YES     : 59756-60-4
+:Clc1ccc(c(Cl)c1)C3(Cn2ncnc2)OCC(CCC)O3                                                                                                                                                                                                                                                                                                                                                                        :      6.1842:      2.6000:      1.7097:      0.8903:      3.0864:     YES     : 60207-90-1
+:CSSC                                                                                                                                                                                                                                                                                                                                                                                                          :      6.6045:      1.9900:      1.7939:      0.1961:      1.0178:     YES     : 624-92-0
+:Clc2cccc(F)c2CN(CC)c1c(cc(cc1[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O                                                                                                                                                                                                                                                                                                                                               :     13.1131:      4.2400:      3.0976:      1.1424:      0.1317:     YES     : 62924-70-3
+:ClC=1SN(CCCCCCCC)C(=O)C=1Cl                                                                                                                                                                                                                                                                                                                                                                                   :      8.7464:      5.0200:      2.2229:      2.7971:      5.0430:     YES     : 64359-81-5
+:O=Cc1ccccc1C=O                                                                                                                                                                                                                                                                                                                                                                                                :      7.3827:      3.2700:      1.9498:      1.3202:      0.0324:     YES     : 643-79-8
+:Br/C(=C/c1ccccc1)[N+]([O-])=O                                                                                                                                                                                                                                                                                                                                                                                 :      9.8084:      3.9300:      2.4356:      1.4944:      4.0494:     YES     : 7166-19-0
+:O=S(=O)(NCCSP(=S)(OC(C)C)OC(C)C)c1ccccc1                                                                                                                                                                                                                                                                                                                                                                      :     16.4612:      2.5600:      3.7682:     -1.2082:      3.0975:     YES     : 741-58-2
+:OC(Cn1cncn1)(c2ccccc2F)c3ccc(F)cc3                                                                                                                                                                                                                                                                                                                                                                            :      5.2297:      0.6900:      1.5185:     -0.8285:      2.0963:     YES     : 76674-21-0
+:OC(C(Cc1ccc(Cl)cc1)n2cncn2)C(C)(C)C                                                                                                                                                                                                                                                                                                                                                                           :      7.8919:      1.0200:      2.0518:     -1.0318:      0.0801:     YES     : 76738-62-0
+:Clc3ccc(/N=C(/SCc1ccc(Cl)cc1)Cn2cncn2)c(Cl)c3                                                                                                                                                                                                                                                                                                                                                                 :     10.6518:      1.3800:      2.6046:     -1.2246:      5.1180:     YES     : 87392-12-9
+:ClN1C(=O)N(Cl)C(=O)N(Cl)C1=O                                                                                                                                                                                                                                                                                                                                                                                  :      5.3904:      2.8000:      1.5507:      1.2493:      2.0643:     YES     : 87-90-1
+:OC(Cn1cncn1)(C(C)C2CC2)c3ccc(Cl)cc3                                                                                                                                                                                                                                                                                                                                                                           :      7.3873:      1.1900:      1.9507:     -0.7607:      1.0932:     YES     : 94361-06-5
+:Clc1cc(C)c(OCC(=O)O)cc1                                                                                                                                                                                                                                                                                                                                                                                       :      3.5892:      0.3500:      1.1899:     -0.8399:      0.0369:     YES     : 94-74-6
+:O=C1SC(=NN1CSP(=S)(OC)OC)OC                                                                                                                                                                                                                                                                                                                                                                                   :     10.7650:      4.4800:      2.6272:      1.8528:      5.0832:     YES     : 950-37-8
-:ClC(Cl)(Cl)[N+]([O-])=O                                                                                                                                                                                                                                                                                                                                                                                       :      9.9564:      4.5000:      2.4653:      2.0347:      1.0260:     YES     : 76-06-2
-:Cc1ccc2nc3SC(=O)Sc3nc2c1                                                                                                                                                                                                                                                                                                                                                                                      :      9.6273:      3.2600:      2.3994:      0.8606:      3.0799:     YES     : 2439-01-2
-:O=C1c2ccccc2SN1CCCC                                                                                                                                                                                                                                                                                                                                                                                           :      6.5808:      3.0900:      1.7892:      1.3008:      2.0439:     YES     : 4299-07-4
-:Clc3cc(ccc3NC(C(=O)OC(C#N)c2cccc(Oc1ccccc1)c2)C(C)C)C(F)(F)F                                                                                                                                                                                                                                                                                                                                                  :     18.6870:      5.7400:      4.2140:      1.5260:      1.1648:     YES     : 102851-06-9
-:O=C(OCc2cc(Cc1ccccc1)oc2)C3C(/C=C(\C)C)C3(C)C                                                                                                                                                                                                                                                                                                                                                                 :     18.4825:      5.6200:      4.1731:      1.4469:      7.1142:     NO      : 10453-86-8
-:Clc2ncc(CN1CCS\C1=N\C#N)cc2                                                                                                                                                                                                                                                                                                                                                                                   :      7.0991:      0.9200:      1.8930:     -0.9730:      3.0997:     YES     : 111988-49-9
-:FC(F)C(F)(F)OCC(Cn1cncn1)c2ccc(Cl)cc2Cl                                                                                                                                                                                                                                                                                                                                                                       :      4.5579:      1.9800:      1.3839:      0.5961:      3.0917:     YES     : 112281-77-3
-:ClC2=C(Cl)C3(Cl)C1COS(=O)OCC1C2(Cl)C3(Cl)Cl                                                                                                                                                                                                                                                                                                                                                                   :     22.5002:      5.6900:      4.9778:      0.7122:      5.1051:     YES     : 115-29-7
-:O=C1SSC(Cl)=C1Cl                                                                                                                                                                                                                                                                                                                                                                                              :     12.5565:      4.1300:      2.9861:      1.1439:      2.0439:     YES     : 1192-52-5
-:N#Cc2nc(Cl)c(c1ccc(C)cc1)n2S(=O)(=O)N(C)C                                                                                                                                                                                                                                                                                                                                                                     :     12.7119:      4.9900:      3.0172:      1.9728:      1.1066:     YES     : 120116-88-3
-:Clc1cc(Cl)ccc1OC(C)C(=O)O                                                                                                                                                                                                                                                                                                                                                                                     :      7.9866:      2.6700:      2.0707:      0.5993:      1.0379:     YES     : 120-36-5
-:CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC                                                                                                                                                                                                                                                                                                                                                                              :      7.8616:      3.2900:      2.0457:      1.2443:      3.0673:     YES     : 121-75-5
-:CC2(OC(=O)N(Nc1ccccc1)C2=O)c4ccc(Oc3ccccc3)cc4                                                                                                                                                                                                                                                                                                                                                                :     11.6271:      4.4900:      2.7999:      1.6901:      8.1141:     NO      : 131807-57-3
-:ClC(Cl)(Cl)SN2C(=O)c1ccccc1C2=O                                                                                                                                                                                                                                                                                                                                                                               :     14.4502:      4.3000:      3.3654:      0.9346:      4.0600:     YES     : 133-07-3
-:O=C(OCCC)c1cnc(cc1)C(=O)OCCC                                                                                                                                                                                                                                                                                                                                                                                  :      1.9687:      2.4000:      0.8653:      1.5347:      0.0463:     YES     : 136-45-8
-:n1c3ccccc3nc1c2cscn2                                                                                                                                                                                                                                                                                                                                                                                          :      4.2032:      2.5600:      1.3129:      1.2471:      4.0624:     YES     : 148-79-8
-:Clc1cc(cc(Cl)c1C)C(=O)NC(C)(CC)C(=O)CCl                                                                                                                                                                                                                                                                                                                                                                       :      9.9704:      3.3300:      2.4681:      0.8619:      1.0684:     YES     : 156052-68-5
-:O=C1N(Cl)C(=O)N(Br)C1(C)C                                                                                                                                                                                                                                                                                                                                                                                     :      5.8738:      2.5100:      1.6475:      0.8625:      2.0666:     YES     : 16079-88-2
-:ClCCP(=O)(O)O                                                                                                                                                                                                                                                                                                                                                                                                 :      0.4055:      0.0800:      0.5522:     -0.4722:      4.0165:     YES     : 16672-87-0
-:S=C3N=CNN3CC(O)(Cc1ccccc1Cl)C2(Cl)CC2                                                                                                                                                                                                                                                                                                                                                                         :     17.3036:      2.2700:      3.9369:     -1.6669:      3.1057:     YES     : 178928-70-6
-:O=S(N)(=O)c1cc(c(c(c1)[N+]([O-])=O)N(CCC)CCC)[N+]([O-])=O                                                                                                                                                                                                                                                                                                                                                     :     13.3071:      2.0300:      3.1364:     -1.1064:      0.1030:     YES     : 19044-88-3
-:Clc1cc(Cl)ccc1OCC(=O)OCC(CC)CCCC                                                                                                                                                                                                                                                                                                                                                                              :      7.9524:      0.5400:      2.0639:     -1.5239:      1.0447:     YES     : 1928-43-4
-:Cc1ccc(cc1)S(=O)(=O)C(I)I                                                                                                                                                                                                                                                                                                                                                                                     :      6.8564:      3.5100:      1.8444:      1.6656:      5.0531:     YES     : 20018-09-1
-:O=C1C(=NN=C(SC)N1N)C(C)(C)C                                                                                                                                                                                                                                                                                                                                                                                   :      5.4794:      0.4500:      1.5685:     -1.1185:      1.0841:     YES     : 21087-64-9
-:Cc1nc(nc(OC(=O)N(C)C)c1C)N(C)C                                                                                                                                                                                                                                                                                                                                                                                :      3.1088:      0.4800:      1.0937:     -0.6137:      0.0762:     YES     : 23103-98-2
-:O=C(C(=N\OC(=O)NC)\SC)N(C)C                                                                                                                                                                                                                                                                                                                                                                                   :      5.3562:      1.7200:      1.5438:      0.1762:      4.0697:     YES     : 23135-22-0
-:Clc2cccc(Cl)c2C(=O)NCc1ncc(cc1Cl)C(F)(F)F                                                                                                                                                                                                                                                                                                                                                                     :      9.2337:      3.0400:      2.3205:      0.7195:      0.1034:     YES     : 239110-15-7
-:C\C=C\C2C(C(=O)OCc1c(F)c(F)c(COC)c(F)c1F)C2(C)C                                                                                                                                                                                                                                                                                                                                                               :      9.5912:      5.4800:      2.3921:      3.0879:      1.1416:     YES     : 240494-70-6
-:Clc1cc(Cl)ccc1OCC(=O)OCCCCCC(C)C                                                                                                                                                                                                                                                                                                                                                                              :      7.9524:      1.1800:      2.0639:     -0.8839:      1.0447:     YES     : 25168-26-7
-:O=C(OC)C3(O)c1ccccc1c2ccc(Cl)cc23                                                                                                                                                                                                                                                                                                                                                                             :     12.4368:      1.9900:      2.9621:     -0.9721:      2.0636:     YES     : 2536-31-4
-:ClC(Cl)(Cl)c1nc(OCC)sn1                                                                                                                                                                                                                                                                                                                                                                                       :      4.7594:      2.5100:      1.4243:      1.0857:      4.0330:     YES     : 2593-15-9
-:O=C1C=CSN1CCCCCCCC                                                                                                                                                                                                                                                                                                                                                                                            :      6.4040:      3.5100:      1.7537:      1.7563:      1.0487:     YES     : 26530-20-1
-:CSc2nc(NC1CC1)nc(NC(C)(C)C)n2                                                                                                                                                                                                                                                                                                                                                                                 :      3.8108:      2.4800:      1.2343:      1.2457:      1.0974:     YES     : 28159-98-0
-:O=C(OCc2cc(Cc1ccccc1)oc2)[C@@H]3[C@@H](/C=C(\C)C)C3(C)C                                                                                                                                                                                                                                                                                                                                                       :     14.6158:      5.7400:      3.3986:      2.3414:     11.0979:     NO      : 28434-01-7
-:Clc1cc(Cl)c(Cl)nc1OP(=S)(OCC)OCC                                                                                                                                                                                                                                                                                                                                                                              :     12.9699:      4.1100:      3.0689:      1.0411:      4.0581:     YES     : 2921-88-2
-:O=S(CCSP(=O)(OC)OC)CC                                                                                                                                                                                                                                                                                                                                                                                         :      8.6331:      2.5300:      2.2002:      0.3298:      3.0479:     YES     : 301-12-2
-:O=C(C)NP(=O)(OC)SC                                                                                                                                                                                                                                                                                                                                                                                            :      4.8423:     -0.6000:      1.4409:     -2.0409:      3.0420:     YES     : 30560-19-1
-:CCCOP(=S)(OP(=S)(OCCC)OCCC)OCCC                                                                                                                                                                                                                                                                                                                                                                               :      7.7879:      3.5700:      2.0309:      1.5391:      6.0629:     NO      : 3244-90-4
-:COP(=S)(OC)Oc1ccc(cc1)Sc2ccc(cc2)OP(=S)(OC)OC                                                                                                                                                                                                                                                                                                                                                                 :     16.2278:      1.6900:      3.7215:     -2.0315:      7.1067:     NO      : 3383-96-8
-:Clc2ccc(NC(=O)NC(=O)c1c(F)cccc1F)cc2                                                                                                                                                                                                                                                                                                                                                                          :      2.8136:      0.3500:      1.0346:     -0.6846:      1.0822:     YES     : 35367-38-5
-:Clc2ccc(C(OCC=C)Cn1ccnc1)c(Cl)c2                                                                                                                                                                                                                                                                                                                                                                              :      5.7344:      2.1700:      1.6196:      0.5504:      1.0542:     YES     : 35554-44-0
-:Brc1cc(cc(Br)c1OC(=O)CCC)C#N                                                                                                                                                                                                                                                                                                                                                                                  :     12.9599:      4.0800:      3.0669:      1.0131:      4.0617:     YES     : 3861-41-4
-:O=C(Oc1c(cc(cc1[N+]([O-])=O)[N+]([O-])=O)C(C)CCCCCC)\C=C\C                                                                                                                                                                                                                                                                                                                                                    :     17.3696:      4.2000:      3.9502:      0.2498:      1.1062:     YES     : 39300-45-3
-:Brc1cc(Cl)c(OP(=O)(OCC)SCCC)cc1                                                                                                                                                                                                                                                                                                                                                                               :      9.9687:      4.1700:      2.4678:      1.7022:      4.0587:     YES     : 41198-08-7
-:O=C1OCC(CC)O1                                                                                                                                                                                                                                                                                                                                                                                                 :      1.9412:     -0.6000:      0.8598:     -1.4598:      2.0221:     YES     : 4437-85-8
-:OC3C(C)=CC4C(=O)OC1CC(OC2(C1)CCC(C)C(CC)O2)CC=C(C)CC(C)C=CC=C5COC3C45O                                                                                                                                                                                                                                                                                                                                        :     20.7203:      5.0800:      4.6213:      0.4587:     12.1562:     NO      : 51596-11-3
-:Cc2cc(C)nc(Nc1ccccc1)n2                                                                                                                                                                                                                                                                                                                                                                                       :      7.9260:      1.2900:      2.0586:     -0.7686:      1.0582:     YES     : 53112-28-0
-:S=C1SCN(C)CN1C                                                                                                                                                                                                                                                                                                                                                                                                :      5.4478:      1.0000:      1.5622:     -0.5622:      1.0573:     YES     : 533-74-4
-:CC(C)(C)[C@H](O)[C@H](Oc1ccc(cc1)c2ccccc2)n3cncn3                                                                                                                                                                                                                                                                                                                                                             :      9.8970:      2.1900:      2.4534:     -0.2634:      4.0912:     YES     : 55179-31-2
-:CC(C)(C)[C@@H](O)[C@H](Oc1ccc(Cl)cc1)n2cncn2                                                                                                                                                                                                                                                                                                                                                                  :      6.8300:      1.3200:      1.8390:     -0.5190:      2.0768:     YES     : 55219-65-3
-:O=C(NCCCC)OCC#CI                                                                                                                                                                                                                                                                                                                                                                                              :      2.3487:      3.5900:      0.9414:      2.6486:      2.0355:     YES     : 55406-53-6
-:Clc1cc(Cl)c(Cl)nc1OP(=S)(OC)OC                                                                                                                                                                                                                                                                                                                                                                                :     13.0197:      4.4100:      3.0789:      1.3311:      4.0565:     YES     : 5598-13-0
-:O=[N+]([O-])\C=C1\NCCCS1                                                                                                                                                                                                                                                                                                                                                                                      :      8.2475:      0.1400:      2.1230:     -1.9830:      4.0554:     YES     : 58842-20-9
-:COP(=O)(OC)O\C=C(\Cl)Cl                                                                                                                                                                                                                                                                                                                                                                                       :      6.6676:      3.3400:      1.8065:      1.5335:      6.0424:     NO      : 62-73-7
-:BrC(Br)(Br)[C@@H](Br)[C@H]3[C@@H](C(=O)O[C@H](C#N)c2cccc(Oc1ccccc1)c2)C3(C)C                                                                                                                                                                                                                                                                                                                                  :     25.6779:      5.6200:      5.6143:      0.0057:     14.1394:     NO      : 66841-25-6
-:CC3(C)CN/C(=N\N=C(/C=C/c1ccc(cc1)C(F)(F)F)\C=C\c2ccc(cc2)C(F)(F)F)NC3                                                                                                                                                                                                                                                                                                                                         :     12.0525:      3.4900:      2.8851:      0.6049:     11.2116:     NO      : 67485-29-4
-:Clc3cc(ccc3NC(C(=O)OC(C#N)c2cccc(Oc1ccccc1)c2)C(C)C)C(F)(F)F                                                                                                                                                                                                                                                                                                                                                  :     18.6870:      5.2400:      4.2140:      1.0260:      1.1648:     YES     : 69409-94-5
-:O=C2CN(CC#C)C(=O)N2COC(=O)C1C(/C=C(\C)C)C1(C)C                                                                                                                                                                                                                                                                                                                                                                :     10.8147:      3.9000:      2.6372:      1.2628:      4.1220:     YES     : 72963-72-5
-:CCC\C(NOCC)=C1/C(=O)CC(CC(C)SCC)CC1=O                                                                                                                                                                                                                                                                                                                                                                         :      8.4776:      0.2800:      2.1691:     -1.8891:      4.0864:     YES     : 74051-80-2
-:C\C(C)=C/C3C(C(=O)OCN2C(=O)C=1CCCCC=1C2=O)C3(C)C                                                                                                                                                                                                                                                                                                                                                              :     14.0002:      4.9500:      3.2753:      1.6747:      7.1266:     NO      : 7696-12-0
-:CCC12COCN2COC1                                                                                                                                                                                                                                                                                                                                                                                                :     -0.2134:     -0.1900:      0.4282:     -0.6182:      2.0384:     YES     : 7747-35-5
-:CCOc1ccc(cc1)C(C)(C)COCc3cc(Oc2ccccc2)ccc3                                                                                                                                                                                                                                                                                                                                                                    :     16.9789:      5.0600:      3.8719:      1.1881:      0.1073:     YES     : 80844-07-1
-:C[C@@]1(N=C(NC1=O)c2ncc(CC)cc2C(=O)O)C(C)C                                                                                                                                                                                                                                                                                                                                                                    :     -0.1260:     -0.0800:      0.4458:     -0.5258:      2.0885:     YES     : 81335-77-5
-:C=C(C)[C@@H]2Oc3ccc1C(=O)[C@H]4c5cc(OC)c(OC)cc5OC[C@H]4Oc1c3C2                                                                                                                                                                                                                                                                                                                                                :     17.3049:      5.1500:      3.9372:      1.2128:     16.1128:     NO      : 83-79-4
-:Cc1cc(C)nn1CO                                                                                                                                                                                                                                                                                                                                                                                                 :      5.4857:      0.0100:      1.5698:     -1.5598:      1.0350:     YES     : 85264-33-1
-:O=C(Nc1nc(cc(OC(F)F)n1)OC(F)F)NS(=O)(=O)c2ccccc2C(=O)OC                                                                                                                                                                                                                                                                                                                                                       :      7.1751:      0.3500:      1.9082:     -1.5582:      2.1478:     YES     : 86209-51-0
-:O=C(O)Cc2cccc1ccccc12                                                                                                                                                                                                                                                                                                                                                                                         :      6.4465:      0.8200:      1.7622:     -0.9422:      1.0385:     YES     : 86-87-3
-:Clc1c(O)c(Cl)c(Cl)c(Cl)c1Cl                                                                                                                                                                                                                                                                                                                                                                                   :     10.0981:      3.5500:      2.4937:      1.0563:      0.0372:     YES     : 87-86-5
-:Cl\C(=C/[C@@H]3[C@H](C(=O)O[C@@H](C#N)c2cccc(Oc1ccccc1)c2)C3(C)C)C(F)(F)F                                                                                                                                                                                                                                                                                                                                     :     19.7258:      6.2700:      4.4221:      1.8479:      8.1513:     NO      : 91465-08-6
-:CCOc1ccc2NC(C)(C)C=C(C)c2c1                                                                                                                                                                                                                                                                                                                                                                                   :      8.1680:      1.0800:      2.1071:     -1.0271:      1.0530:     YES     : 91-53-2
-:S=P(Sc1ccccc1)(CC)OCC                                                                                                                                                                                                                                                                                                                                                                                         :     10.8267:      3.6900:      2.6396:      1.0504:      4.0458:     YES     : 944-22-9
-:Clc1cc(Cl)ccc1OCC(=O)O                                                                                                                                                                                                                                                                                                                                                                                        :      6.5598:     -0.2100:      1.7849:     -1.9949:      1.0324:     YES     : 94-75-7
-:Clc1cc(Cl)ccc1OCC(=O)OCCCC                                                                                                                                                                                                                                                                                                                                                                                    :      6.6004:      2.8400:      1.7931:      1.0469:      1.0368:     YES     : 94-80-4
-:O=C(OCC)C1CC(=O)/C(C(=O)C1)=C(/O)C2CC2                                                                                                                                                                                                                                                                                                                                                                        :      5.6313:      0.5800:      1.5990:     -1.0190:      4.0819:     YES     : 95266-40-3
-:CC[C@H](C)SP(=O)(S[C@@H](C)CC)OCC                                                                                                                                                                                                                                                                                                                                                                             :      6.6486:      3.3100:      1.8027:      1.5073:      5.0481:     YES     : 95465-99-9
-:CC(C)(C)N2N=CC(SCc1ccc(cc1)C(C)(C)C)=C(Cl)C2=O                                                                                                                                                                                                                                                                                                                                                                :     15.0984:      5.2000:      3.4952:      1.7048:      3.0954:     YES     : 96489-71-3
-:CC(CC)SP(=O)(OCC)N1CCSC1=O                                                                                                                                                                                                                                                                                                                                                                                    :      8.0941:      0.4100:      2.0923:     -1.6823:      4.0694:     YES     : 98886-44-3
#:CCCc1cc2OCOc2cc1COCCOCCOCCCC                                                                                                                                                                                                                                                                                                                                                                                  :      6.7246:      1.7400:      1.8179:     -0.0779:      1.0558:     YES     : 51-03-6
#:Clc1cc(NC(=O)OC(C)C)ccc1                                                                                                                                                                                                                                                                                                                                                                                      :      3.9015:      1.5700:      1.2525:      0.3175:      0.0457:     YES     : 101-21-3
#:O=C4C=1CCCCC=1C(=O)N4c2cc3c(cc2F)OCC(=O)N3CC#C                                                                                                                                                                                                                                                                                                                                                                :     12.0561:      2.1900:      2.8859:     -0.6959:     10.1166:     NO      : 103361-09-7
#:O=C\C=C\c1ccccc1                                                                                                                                                                                                                                                                                                                                                                                              :      7.6139:      1.9000:      1.9961:     -0.0961:      1.0464:     YES     : 104-55-2
#:O=C(OCC#C)[C@@H](C)Oc1ccc(cc1)Oc2ncc(Cl)cc2F                                                                                                                                                                                                                                                                                                                                                                  :     14.6518:      2.9500:      3.4058:     -0.4558:      2.0885:     YES     : 105512-06-9
#:O=C(O)CCCCCCCC                                                                                                                                                                                                                                                                                                                                                                                                :      0.7961:      0.2400:      0.6305:     -0.3905:      0.0168:     YES     : 112-05-0
#:CC(C)(C)c1nc(SCC(=O)OCC)n(n1)C(=O)N(C)C                                                                                                                                                                                                                                                                                                                                                                       :     11.6758:      2.7700:      2.8097:     -0.0397:      0.0934:     YES     : 112143-82-5
#:CC(C)Oc1ccccc1OC(=O)NC                                                                                                                                                                                                                                                                                                                                                                                        :      5.3172:      1.7500:      1.5360:      0.2140:      1.0463:     YES     : 114-26-1
#:Clc3ccc(CCC(Cn1cncn1)(C#N)c2ccccc2)cc3                                                                                                                                                                                                                                                                                                                                                                        :      9.3966:      2.3500:      2.3532:     -0.0032:      1.1043:     YES     : 114369-43-6
#:OC(c1ccc(Cl)cc1)(c2ccc(Cl)cc2)C(Cl)(Cl)Cl                                                                                                                                                                                                                                                                                                                                                                     :     14.6914:      3.4800:      3.4137:      0.0663:      0.0585:     YES     : 115-32-2
#:CC(C)Cc1c(c(nc(C(F)F)c1C(=O)OC)C(F)(F)F)C2=NCCS2                                                                                                                                                                                                                                                                                                                                                              :      9.7174:      2.0700:      2.4174:     -0.3474:      2.1400:     YES     : 117718-60-2
#:Clc1ccc(cc1)Oc2ccc(c(Cl)c2)[C@@]4(Cn3ncnc3)OC[C@@H](C)O4                                                                                                                                                                                                                                                                                                                                                      :      9.1584:      2.5800:      2.3054:      0.2746:     11.0880:     NO      : 119446-68-3
#:Oc2ccc(Cl)cc2Cc1ccccc1                                                                                                                                                                                                                                                                                                                                                                                        :     11.1314:      2.4800:      2.7006:     -0.2206:      0.0443:     YES     : 120-32-1
#:c1ccccc1Nc2ccccc2                                                                                                                                                                                                                                                                                                                                                                                             :      5.6521:      1.8900:      1.6031:      0.2869:      1.0325:     YES     : 122-39-4
#:Fc1ccc(cc1)Oc2ccnc3cc(Cl)cc(Cl)c23                                                                                                                                                                                                                                                                                                                                                                            :     12.0204:      3.0600:      2.8787:      0.1813:      2.0755:     YES     : 124495-18-7
#:Clc1ccc(cc1)CC3CCC(C(C)C)C3(O)Cn2cncn2                                                                                                                                                                                                                                                                                                                                                                        :     10.2142:      2.3400:      2.5169:     -0.1769:      2.0987:     YES     : 125225-28-7
#:O=C(Nc1ccc(O)c(Cl)c1Cl)C2(C)CCCCC2                                                                                                                                                                                                                                                                                                                                                                            :      8.8138:      2.3500:      2.2364:      0.1136:      1.0625:     YES     : 126833-17-8
#:O=C(OCC)C(Cl)Cc1cc(c(F)cc1Cl)N2N=C(C)N(C2=O)C(F)F                                                                                                                                                                                                                                                                                                                                                             :     11.0530:      2.4100:      2.6849:     -0.2749:      3.1176:     YES     : 128639-02-1
#:O=C(OCC)C2(C)CC(=NN2c1ccc(Cl)cc1Cl)C(=O)OCC                                                                                                                                                                                                                                                                                                                                                                   :      9.7918:      1.9500:      2.4323:     -0.4823:      2.0774:     YES     : 135590-91-9
#:O=C(Oc1cccc(c1)NC(=O)OC)Nc2cc(C)ccc2                                                                                                                                                                                                                                                                                                                                                                          :      5.9291:      2.3300:      1.6586:      0.6714:      1.0742:     YES     : 13684-63-4
#:O=C(COc1nnc(s1)C(F)(F)F)N(c2ccc(F)cc2)C(C)C                                                                                                                                                                                                                                                                                                                                                                   :      6.5438:      2.0200:      1.7817:      0.2383:      4.1161:     YES     : 142459-58-3
#:O=C(OC)/C(=N\OC)c2ccccc2COc1ccccc1C                                                                                                                                                                                                                                                                                                                                                                           :     11.6429:      3.2200:      2.8031:      0.4169:      4.0743:     YES     : 143390-89-0
#:CNC(=O)Oc1cccc2CC(C)(C)Oc12                                                                                                                                                                                                                                                                                                                                                                                   :      6.5871:      2.7200:      1.7904:      0.9296:      1.0629:     YES     : 1563-66-2
#:O=C(NN(C)C)CCC(=O)O                                                                                                                                                                                                                                                                                                                                                                                           :      1.7098:      0.0300:      0.8135:     -0.7835:      1.0363:     YES     : 1596-84-5
#:ClCC(=O)N(COC)c1c(cccc1CC)CC                                                                                                                                                                                                                                                                                                                                                                                  :      6.2010:      2.1800:      1.7131:      0.4669:      1.0511:     YES     : 15972-60-8
#:Cc1csc(C)c1N(C(C)COC)C(=O)CCl                                                                                                                                                                                                                                                                                                                                                                                 :      7.3771:      1.6400:      1.9487:     -0.3087:      4.0543:     YES     : 163515-14-8
#:CCOC(=O)C=1CC(ON=1)(c2ccccc2)c3ccccc3                                                                                                                                                                                                                                                                                                                                                                         :      7.4784:      2.9400:      1.9689:      0.9711:      3.0898:     YES     : 163520-33-0
#:C\C(=N\OC(=O)NC)SC                                                                                                                                                                                                                                                                                                                                                                                            :      2.6010:      1.6800:      0.9920:      0.6880:      2.0620:     YES     : 16752-77-5
#:Brc1cc(cc(Br)c1O)C#N                                                                                                                                                                                                                                                                                                                                                                                          :     11.2848:      2.1200:      2.7314:     -0.6114:      4.0500:     YES     : 1689-84-5
#:FC(F)(F)Oc1ccc(cc1)N(C(=O)OC)C(=O)N2N=C3c4ccc(Cl)cc4CC3(OC2)C(=O)OC                                                                                                                                                                                                                                                                                                                                           :     14.6080:      2.9100:      3.3970:     -0.4870:     10.1686:     NO      : 173584-44-6
#:O=C(Nc1ccsc1C(C)CC(C)C)c2cn(C)nc2C(F)(F)F                                                                                                                                                                                                                                                                                                                                                                     :     12.6127:      2.9700:      2.9973:     -0.0273:      4.1037:     YES     : 183675-82-3
#:CC(C)N(CCC(=O)OCC)SN(C)C(=O)Oc1cccc2CC(C)(C)Oc12                                                                                                                                                                                                                                                                                                                                                              :     12.7873:      3.6200:      3.0323:      0.5877:      2.1046:     YES     : 1861-40-1
#:Clc1nc(NCC)nc(NC(C)C)n1                                                                                                                                                                                                                                                                                                                                                                                       :      1.6530:      1.6100:      0.8021:      0.8079:      0.0599:     YES     : 1912-24-9
#:O=C(SCCC)N(CCC)CCC                                                                                                                                                                                                                                                                                                                                                                                            :      4.7758:      1.7600:      1.4276:      0.3324:      0.0398:     YES     : 1929-77-7
#:O=C(Nc1cc(ccc1)C(F)(F)F)N(C)C                                                                                                                                                                                                                                                                                                                                                                                 :      5.1499:      0.9500:      1.5025:     -0.5525:      1.0818:     YES     : 2164-17-2
#:Cl/C(Cl)=C(/Cl)CSC(=O)N(C(C)C)C(C)C                                                                                                                                                                                                                                                                                                                                                                           :     12.7100:      2.4000:      3.0168:     -0.6168:      4.0650:     YES     : 2303-17-5
#:S=C(Nc1ccccc1NC(=S)NC(=O)OC)NC(=O)OC                                                                                                                                                                                                                                                                                                                                                                          :      6.4308:      1.4900:      1.7591:     -0.2691:      1.1015:     YES     : 23564-05-8
#:S=P(Oc1ccccc1C(=O)OC(C)C)(NC(C)C)OCC                                                                                                                                                                                                                                                                                                                                                                          :     11.8043:      2.2800:      2.8354:     -0.5554:      3.0803:     YES     : 25311-71-1
#:O=C2NSc1ccccc12                                                                                                                                                                                                                                                                                                                                                                                               :      7.3811:      1.9800:      1.9494:      0.0306:      4.0295:     YES     : 2634-33-5
#:CC2CCOB(OC(C)CCOB1OCCC(C)O1)O2                                                                                                                                                                                                                                                                                                                                                                                :      1.3453:      0.6100:      0.7405:     -0.1305:      9.0447:     NO      : 2665-13-6
#:FC(F)(F)c1cc(ccc1)N2N=CC(NC)=C(Cl)C2=O                                                                                                                                                                                                                                                                                                                                                                        :      6.1014:      1.5700:      1.6931:     -0.1231:      4.0926:     YES     : 27314-13-2
#:Clc1ccc(CSC(=O)N(CC)CC)cc1                                                                                                                                                                                                                                                                                                                                                                                    :      9.5208:      2.3500:      2.3780:     -0.0280:      0.0568:     YES     : 28249-77-6
#:ClC(Cl)C(Cl)(Cl)SN1C(=O)[C@H]2CC=CC[C@H]2C1=O                                                                                                                                                                                                                                                                                                                                                                 :     14.5945:      2.8400:      3.3943:     -0.5543:      5.0771:     YES     : 2939-80-2
#:O=C(Oc1cc(C)c(c(C)c1)N(C)C)NC                                                                                                                                                                                                                                                                                                                                                                                 :      4.9509:      1.2000:      1.4627:     -0.2627:      0.0636:     YES     : 315-18-4
#:Cc1cc(OP(=S)(OCC)OCC)nc(n1)C(C)C                                                                                                                                                                                                                                                                                                                                                                              :     10.9769:      2.8800:      2.6697:      0.2103:      3.0742:     YES     : 333-41-5
#:[O-][N+](=O)c1cc(cc([N+]([O-])=O)c1NC(C)CC)C(C)(C)C                                                                                                                                                                                                                                                                                                                                                           :     11.9718:      2.9000:      2.8690:      0.0310:      0.0779:     YES     : 33629-47-9
#:OCCSCCCCCCCC                                                                                                                                                                                                                                                                                                                                                                                                  :      4.0597:      1.8200:      1.2842:      0.5358:      0.0222:     YES     : 3547-33-9
#:CCOP(=S)(OCC)OP(=S)(OCC)OCC                                                                                                                                                                                                                                                                                                                                                                                   :      7.8875:      2.5100:      2.0509:      0.4591:      6.0597:     NO      : 3689-24-5
#:ClCC(=O)N(CC(=O)OCC)c1c(cccc1CC)CC                                                                                                                                                                                                                                                                                                                                                                            :      5.9434:      2.0400:      1.6615:      0.3785:      1.0595:     YES     : 38727-55-8
#:CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n2cncn2                                                                                                                                                                                                                                                                                                                                                                          :      9.0878:      1.8600:      2.2913:     -0.4313:      0.0797:     YES     : 43121-43-3
#:C/C(C)=C\CCC(\C)=C\CCC(\C)=C\CO                                                                                                                                                                                                                                                                                                                                                                               :      7.3743:      2.0900:      1.9481:      0.1419:      4.0962:     YES     : 4602-84-0
#:Clc2cc(Cl)ccc2Oc1ccc(OC(C)C(=O)OC)cc1                                                                                                                                                                                                                                                                                                                                                                         :     11.8311:      2.2800:      2.8408:     -0.5608:      1.0620:     YES     : 51338-27-3
#:[O-][N+](=O)C(Br)(CO)CO                                                                                                                                                                                                                                                                                                                                                                                       :      6.6239:      1.0000:      1.7978:     -0.7978:      2.0367:     YES     : 52-51-7
#:OC(C(Cl)(Cl)Cl)P(=O)(OC)OC                                                                                                                                                                                                                                                                                                                                                                                    :      6.7336:      2.1600:      1.8198:      0.3402:      3.0353:     YES     : 52-68-6
#:Cl\C=C/CCl                                                                                                                                                                                                                                                                                                                                                                                                    :      4.7062:      1.4500:      1.4137:      0.0363:      4.0184:     YES     : 542-75-6
#:S=P(SCSP(=S)(OCC)OCC)(OCC)OCC                                                                                                                                                                                                                                                                                                                                                                                 :     14.4415:      2.8900:      3.3637:     -0.4737:      6.0760:     NO      : 563-12-2
#:O[C@@](c1ccccc1Cl)(c2cncnc2)c3ccc(Cl)cc3                                                                                                                                                                                                                                                                                                                                                                      :      8.7441:      2.0300:      2.2224:     -0.1924:      1.0836:     YES     : 60168-88-9
#:N#CSCSC#N                                                                                                                                                                                                                                                                                                                                                                                                     :     15.5689:      2.7300:      3.5895:     -0.8595:      0.0546:     YES     : 6317-18-6
#:Clc1cc(Cl)c(Cl)nc1OCC(=O)OCCOCCCC                                                                                                                                                                                                                                                                                                                                                                             :      8.9982:      2.7400:      2.2734:      0.4666:      1.0492:     YES     : 64700-56-7
#:CC(C)Oc1cccc(c1)NC(=O)c2ccccc2C(F)(F)F                                                                                                                                                                                                                                                                                                                                                                        :      8.0899:      1.7800:      2.0914:     -0.3114:      0.0974:     YES     : 66332-96-5
#:CC2CN(CC(C)Cc1ccc(cc1)C(C)(C)C)CC(C)O2                                                                                                                                                                                                                                                                                                                                                                        :      7.6659:      1.9400:      2.0065:     -0.0665:      1.0751:     YES     : 67564-91-4
#:Cl\C(=C/C3C(C(=O)OC(C#N)c2cccc(Oc1ccccc1)c2)C3(C)C)C(F)(F)F                                                                                                                                                                                                                                                                                                                                                   :     24.4580:      5.9200:      5.3700:      0.5500:      4.1683:     YES     : 68085-85-8
#:Clc2cc(NC(=O)Nc1ccccc1)ccn2                                                                                                                                                                                                                                                                                                                                                                                   :      1.7530:      1.4300:      0.8221:      0.6079:      1.0616:     YES     : 68157-60-8
#:Cl\C(Cl)=C/C3C(C(=O)OC(C#N)c2ccc(F)c(Oc1ccccc1)c2)C3(C)C                                                                                                                                                                                                                                                                                                                                                      :     24.2732:      6.1600:      5.3330:      0.8270:      4.1459:     YES     : 68359-37-5
#:C/C(C)=C\CCC(\C)=C\CCC(C)(O)C=C                                                                                                                                                                                                                                                                                                                                                                               :      6.4590:      2.0900:      1.7647:      0.3253:      3.0791:     YES     : 7212-44-4
#:CCCN(CCC)C(=O)SCC                                                                                                                                                                                                                                                                                                                                                                                             :      2.2760:      0.9800:      0.9269:      0.0531:      0.0389:     YES     : 759-94-4
#:CCCCSP(=O)(SCCCC)SCCCC                                                                                                                                                                                                                                                                                                                                                                                        :      9.9121:      2.2700:      2.4564:     -0.1864:      3.0527:     YES     : 78-48-8
#:[O-][N+](=O)c2cc(c(Cl)c(c2Nc1ncc(cc1Cl)C(F)(F)F)[N+]([O-])=O)C(F)(F)F                                                                                                                                                                                                                                                                                                                                         :     15.4020:      3.6300:      3.5561:      0.0739:      2.1476:     YES     : 79622-59-6
#:CN2SC=1CCCC=1C2=O                                                                                                                                                                                                                                                                                                                                                                                             :      5.1644:      2.2400:      1.5054:      0.7346:      5.0435:     YES     : 82633-79-2
#:Clc1c(c(Cl)c(Cl)c(Cl)c1Cl)[N+]([O-])=O                                                                                                                                                                                                                                                                                                                                                                        :     15.5629:      2.9700:      3.5883:     -0.6183:      0.0497:     YES     : 82-68-8
#:O=C(OC)c1nc(nc(N)c1Cl)C2CC2                                                                                                                                                                                                                                                                                                                                                                                   :      6.2936:      1.2100:      1.7316:     -0.5216:      0.0658:     YES     : 858954-83-3
#:Clc1cc(Cl)ccc1O[C@H](C)C(=O)OCC(CC)CCCC                                                                                                                                                                                                                                                                                                                                                                       :      8.4128:      1.6400:      2.1561:     -0.5161:      2.0486:     YES     : 865363-39-9
#:Cc1csc(C)c1N(C(=O)CCl)[C@@H](C)COC                                                                                                                                                                                                                                                                                                                                                                            :      6.9021:      2.0300:      1.8535:      0.1765:      5.0531:     YES     : 87674-68-8
#:Oc1cc(C)c(Cl)c(C)c1                                                                                                                                                                                                                                                                                                                                                                                           :      8.3880:      2.3100:      2.1511:      0.1589:      0.0307:     YES     : 88-04-0
#:Oc2ccccc2c1ccccc1                                                                                                                                                                                                                                                                                                                                                                                             :      8.6328:      1.6300:      2.2002:     -0.5702:      0.0327:     YES     : 90-43-7
#:c1cccc2ccccc12                                                                                                                                                                                                                                                                                                                                                                                                :      5.2313:      1.8100:      1.5188:      0.2912:      1.0223:     YES     : 91-20-3
#:CC(C)(C)c1ncc(OP(=S)(OCC)OC(C)C)cn1                                                                                                                                                                                                                                                                                                                                                                           :      5.9622:      2.1600:      1.6652:      0.4948:      3.0702:     YES     : 96182-53-5
#:FC(F)(F)c1nc(c(c(CC(C)C)c1C(=O)SC)C(=O)SC)C(F)F                                                                                                                                                                                                                                                                                                                                                               :     13.5135:      2.9400:      3.1778:     -0.2378:      1.1326:     YES     : 97886-45-8
