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) =63

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 = 109.24

Intercept (c0) and slope (c1) calculated for each set individually:
Training set   : c0=   0.51921 c1=   0.17250
InvTraining set: c0=   0.85825 c1=   0.18066
Calibration set: c0=   0.81537 c1=   0.13461

Slope and intesept calculated with training set give the model:

Endpoint =   0.5192136 ( 0.0315800) +    0.1724975 ( 0.0022643) * 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
                                 :  0.4730:  0.4514:  0.6805
                                1:  0.0289:  0.0203:  0.0457
                                2:  0.0019:  0.0011:  0.0171
                                3:  0.0212:  0.0042:  0.0084
                                4:  0.0218:  0.0095:  0.0003
                                5:  0.0110:  0.0057:  0.0057
                                6:  0.0043:  0.0206:  0.0042
                                7:  0.0277:  0.0011:  0.0024
                                8:  0.0028:  0.0039:  0.0101
                                9:  0.0073:  0.0099:  0.0189
                               10:  0.0278:  0.0063:  0.0143
Rr2, i.e. average randomized R   :  0.0155:  0.0083:  0.0127
   CRp2=R*sqrt(R2-Rr2) [1]       :  0.4652:  0.4473:  0.6741:

 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          =    0.6805
r02         =    0.6595
rr02        =    0.6500
(r2-r02)/r2 =    0.0310 should be < 0.1 [1]
(r2-rr02)/r2=    0.0448 should be < 0.1 [1]
k           =    1.0123 should be 0.85 <  k < 1.15 [1]
kk          =    0.9310 should be 0.85 < kk < 1.15 [1]
Rm2(test)   =    0.5818 should be > 0.5 [2]

n           =      78
r2          =    0.6805
r02         =    0.6500
rr02        =    0.6595
(r2-r02)/r2 =    0.0448 should be < 0.1 [1]
(r2-rr02)/r2=    0.0310 should be < 0.1 [1]
k           =    0.9310 should be 0.85 <  k < 1.15 [1]
kk          =    1.0123 should be 0.85 < kk < 1.15 [1]
R*m2(test)  =    0.5616 should be > 0.5 [2]

Average Rm2 = 0.5717 should be larger 0.5 [3]
Delta Rm2 = 0.0201 should be lower 0.2 [3]
$$$
        :  n :  R2   :  CCC  :  IIC  :  CII  :  Q2   : CCCP  :  Q2F1 :  Q2F2 :  Q2F3 : <Rm2> :  RMSE  :    MAE :  F     
       A:  79: 0.4730: 0.6423: 0.6374: 0.7442: 0.4467: 0.0452:       :       :       :       :    1.26:    1.12:       69
       P:  77: 0.4514: 0.5859: 0.5137: 0.7636: 0.4220: 0.2074:       :       :       :       :    1.36:    1.23:       62
       C:  78: 0.6805: 0.8205: 0.6893: 0.8875: 0.6107: 0.7738: 0.6699: 0.6185: 0.8819: 0.5717:   0.600:   0.456:      162

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

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

DefectSMILES should be less than value of [ 2 x Average Defect SMILES ] =       4.9393
 AD = Applicability domain

 :SMILES                                                                                                                                                                                                                                                                                                                                                                                                        :   DCW(5,15):        Expr:        Calc:   Expr-Calc:DefectSMILES:     AD      : ID 
+:CN(C)C=O                                                                                                                                                                                                                                                                                                                                                                                                      :     -0.9823:     -1.9900:      0.3498:     -2.3398:      0.0171:     YES     : 68-12-2
+:Clc1cc(Cl)ccc1OCC(=O)OC(C)C                                                                                                                                                                                                                                                                                                                                                                                   :      6.9163:      2.5800:      1.7123:      0.8677:      1.0475:     YES     : 94-11-1
+:Cc1ccc2nc3SC(=O)Sc3nc2c1                                                                                                                                                                                                                                                                                                                                                                                      :     12.8972:      3.2600:      2.7439:      0.5161:      3.0873:     YES     : 2439-01-2
+:O=S(=O)(NC(=O)Nc1nc(OC)cc(OC)n1)c2ncccc2C(F)(F)F                                                                                                                                                                                                                                                                                                                                                              :      5.6072:      0.5500:      1.4864:     -0.9364:      0.1267:     YES     : 104040-78-0
+:O=C(OC)Nc1nc2ccccc2n1                                                                                                                                                                                                                                                                                                                                                                                         :     -0.3072:      2.1600:      0.4662:      1.6938:      0.0604:     YES     : 10605-21-7
+:O=C(\C=C(/c1ccc(Cl)cc1)c2ccc(OC)c(OC)c2)N3CCOCC3                                                                                                                                                                                                                                                                                                                                                              :     16.0586:      1.8000:      3.2893:     -1.4893:      2.1459:     YES     : 110488-70-5
+:CC(=O)CCCCCCCCC                                                                                                                                                                                                                                                                                                                                                                                               :      3.7191:      1.7500:      1.1607:      0.5893:      0.0248:     YES     : 112-12-9
+:CCC(CCCC)CN2C(=O)[C@@H]3[C@H]1C[C@H](C=C1)[C@@H]3C2=O                                                                                                                                                                                                                                                                                                                                                         :      8.7049:      3.2100:      2.0208:      1.1892:      9.0850:     NO      : 113-48-4
+:CC(C)(\C=N\OC(=O)NC)SC                                                                                                                                                                                                                                                                                                                                                                                        :      4.0936:      2.5300:      1.2253:      1.3047:      1.0816:     YES     : 116-06-3
+:O=C(OC)CSc3cc(/N=C1/SC(=O)N2CCCCN12)c(F)cc3Cl                                                                                                                                                                                                                                                                                                                                                                 :     13.1775:      3.9700:      2.7923:      1.1777:      7.1494:     NO      : 117337-19-6
+:Clc2c(C(=O)NCc1ccc(cc1)C(C)(C)C)n(C)nc2CC                                                                                                                                                                                                                                                                                                                                                                     :     16.8684:      4.2700:      3.4290:      0.8410:      0.0791:     YES     : 119168-77-3
+:FC(F)(F)S(=O)c1c(N)n(nc1C#N)c2c(Cl)cc(cc2Cl)C(F)(F)F                                                                                                                                                                                                                                                                                                                                                          :     23.1896:      3.2500:      4.5194:     -1.2694:      2.1557:     YES     : 120068-37-3
+:CC(C)(C)c1ccc(cc1)CCOc3ncnc2ccccc23                                                                                                                                                                                                                                                                                                                                                                           :     12.0899:      4.4300:      2.6047:      1.8253:      2.0839:     YES     : 120928-09-8
+:CN1CCCC1                                                                                                                                                                                                                                                                                                                                                                                                      :     -0.0433:     -1.5500:      0.5117:     -2.0617:      0.0305:     YES     : 120-94-5
+:Cc2cc(nc(Nc1ccccc1)n2)C3CC3                                                                                                                                                                                                                                                                                                                                                                                   :     16.9156:      1.9700:      3.4371:     -1.4671:      0.1046:     YES     : 121552-61-2
+:CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC                                                                                                                                                                                                                                                                                                                                                                              :     10.8990:      3.2900:      2.3993:      0.8907:      1.0791:     YES     : 121-75-5
+:CCOCn1c(c(C#N)c(Br)c1C(F)(F)F)c2ccc(Cl)cc2                                                                                                                                                                                                                                                                                                                                                                    :     13.2556:      4.7400:      2.8058:      1.9342:      1.1587:     YES     : 122453-73-0
+:Brc1c(C#N)c(nc1C(F)(F)F)c2ccc(Cl)cc2                                                                                                                                                                                                                                                                                                                                                                          :     18.6574:      5.4300:      3.7376:      1.6924:      1.1179:     YES     : 122454-29-9
+:O=[N+]([O-])C(CO)(CO)CO                                                                                                                                                                                                                                                                                                                                                                                       :      3.0997:     -0.4400:      1.0539:     -1.4939:      2.0241:     YES     : 126-11-4
+:O=C(OC)\C(=C\OC)c3ccccc3Oc2cc(Oc1ccccc1C#N)ncn2                                                                                                                                                                                                                                                                                                                                                               :     23.6021:      2.9300:      4.5905:     -1.6605:      2.1818:     YES     : 131860-33-8
+:CCCSP(=O)(SCCC)OCC                                                                                                                                                                                                                                                                                                                                                                                            :      7.5309:      2.3200:      1.8183:      0.5017:      1.0581:     YES     : 13194-48-4
+:O=C(O)c1ccccc1C(=O)Nc3cccc2ccccc23                                                                                                                                                                                                                                                                                                                                                                            :      9.5912:      0.5800:      2.1737:     -1.5937:      1.1032:     YES     : 132-66-1
+:Cc1cccc(c1)C(=O)N(CC)CC                                                                                                                                                                                                                                                                                                                                                                                       :      5.5177:      0.4300:      1.4710:     -1.0410:      0.0454:     YES     : 134-62-3
+:O=C(Oc1cccc(c1)NC(=O)OCC)Nc2ccccc2                                                                                                                                                                                                                                                                                                                                                                            :      4.9704:      2.2500:      1.3766:      0.8734:      0.0785:     YES     : 13684-56-5
+:O=C(Oc1cccc(c1)NC(=O)OC)Nc2cc(C)ccc2                                                                                                                                                                                                                                                                                                                                                                          :      5.5744:      2.3300:      1.4808:      0.8492:      0.0792:     YES     : 13684-63-4
+:[O-][N+](=O)/N=C2\NCCN2Cc1cnc(Cl)cc1                                                                                                                                                                                                                                                                                                                                                                          :      1.8776:      0.0500:      0.8431:     -0.7931:      5.0817:     NO      : 138261-41-3
+:CC1=CCC(CC1)C(C)=C                                                                                                                                                                                                                                                                                                                                                                                            :      3.7236:      0.2300:      1.1615:     -0.9315:      1.0450:     YES     : 138-86-3
+:O=C(c2cnoc2C1CC1)c3ccc(cc3S(C)(=O)=O)C(F)(F)F                                                                                                                                                                                                                                                                                                                                                                 :     12.7103:      0.3500:      2.7117:     -2.3617:      4.1462:     YES     : 141112-29-0
+:CNC(=O)Oc1cccc2CC(C)(C)Oc12                                                                                                                                                                                                                                                                                                                                                                                   :      9.0329:      2.7200:      2.0774:      0.6426:      1.0484:     YES     : 1563-66-2
+:O=S3CCON=C3c1cc2ccccc2s1                                                                                                                                                                                                                                                                                                                                                                                      :     14.5447:      3.7600:      3.0281:      0.7319:      5.0916:     NO      : 163269-30-5
+:Brc1cc(cc(Br)c1O)C#N                                                                                                                                                                                                                                                                                                                                                                                          :     13.8026:      2.1200:      2.9001:     -0.7801:      2.0997:     YES     : 1689-84-5
+:O=C(OC)N(OC)c3ccccc3COc1ccn(n1)c2ccc(Cl)cc2                                                                                                                                                                                                                                                                                                                                                                   :     18.0804:      4.8000:      3.6380:      1.1620:      0.1336:     YES     : 175013-18-0
+:O=C(OCC)COc1cc(c(F)cc1Cl)N2N=CC(=C(C)C2=O)C(F)(F)F                                                                                                                                                                                                                                                                                                                                                            :     13.7683:      2.0400:      2.8942:     -0.8542:      3.1147:     YES     : 188489-07-8
+:CC(C)N(C(=O)CCl)c1ccccc1                                                                                                                                                                                                                                                                                                                                                                                      :     10.4294:      3.1000:      2.3183:      0.7817:      0.0476:     YES     : 1918-16-7
+:ClC(Cl)(Cl)c1cccc(Cl)n1                                                                                                                                                                                                                                                                                                                                                                                       :     14.2370:      1.7600:      2.9751:     -1.2151:      0.0454:     YES     : 1929-82-4
+:O=C(N[C@H]1CCCC[C@H]1C)Nc2ccccc2                                                                                                                                                                                                                                                                                                                                                                              :      1.4808:      1.4600:      0.7746:      0.6854:      2.0786:     YES     : 1982-49-6
+:O=C2CC(OC(=O)C1C(/C=C(\C)C)C1(C)C)C(C)=C2CC#C                                                                                                                                                                                                                                                                                                                                                                 :     16.4646:      4.4000:      3.3593:      1.0407:      1.1368:     YES     : 23031-36-9
+:Cc1nc(nc(OC(=O)N(C)C)c1C)N(C)C                                                                                                                                                                                                                                                                                                                                                                                :      3.4024:      0.4800:      1.1061:     -0.6261:      0.0748:     YES     : 23103-98-2
+:O=C(C(=N\OC(=O)NC)\SC)N(C)C                                                                                                                                                                                                                                                                                                                                                                                   :      4.4958:      1.7200:      1.2947:      0.4253:      2.0877:     YES     : 23135-22-0
+:Clc2cccc(Cl)c2C(=O)NCc1ncc(cc1Cl)C(F)(F)F                                                                                                                                                                                                                                                                                                                                                                     :     10.7300:      3.0400:      2.3701:      0.6699:      0.0999:     YES     : 239110-15-7
+:Clc1cc(cc(Cl)c1)C(=O)NC(C)(C)C#C                                                                                                                                                                                                                                                                                                                                                                              :     11.1307:      1.3800:      2.4392:     -1.0592:      0.0764:     YES     : 23950-58-5
+:Clc1cc(OCC(=O)OCCCCCC(C)C)c(Cl)cc1Cl                                                                                                                                                                                                                                                                                                                                                                          :     11.8630:      1.3400:      2.5655:     -1.2255:      0.0641:     YES     : 25168-15-4
+:ClC(Cl)(Cl)c1nc(OCC)sn1                                                                                                                                                                                                                                                                                                                                                                                       :      7.8809:      2.5100:      1.8787:      0.6313:      3.0458:     YES     : 2593-15-9
+:CS(=O)(=O)Oc1cc2c(cc1)OC(OCC)C2(C)C                                                                                                                                                                                                                                                                                                                                                                           :     12.1952:      1.4000:      2.6229:     -1.2229:      0.0738:     YES     : 26225-79-6
+:COc1cc(Cl)c(cc1Cl)OC                                                                                                                                                                                                                                                                                                                                                                                          :     10.5464:      1.7500:      2.3384:     -0.5884:      0.0400:     YES     : 2675-77-6
+:CC(C)(C)CC(=O)OC2=C(C(=O)OC12CCCC1)c3c(C)cc(C)cc3C                                                                                                                                                                                                                                                                                                                                                            :     17.0249:      4.3400:      3.4560:      0.8840:      2.1294:     YES     : 283594-90-1
+:ClC(Cl)C(Cl)(Cl)SN1C(=O)[C@H]2CC=CC[C@H]2C1=O                                                                                                                                                                                                                                                                                                                                                                 :     16.6757:      2.8400:      3.3957:     -0.5557:      4.0898:     YES     : 2939-80-2
+:CC[C@@H](C)N1C(=O)C(Br)=C(C)NC1=O                                                                                                                                                                                                                                                                                                                                                                             :      4.3881:      0.8600:      1.2762:     -0.4162:      2.1048:     YES     : 314-40-9
+:[O-][N+](=O)c1cc(cc([N+]([O-])=O)c1N(CCCl)CCC)C(F)(F)F                                                                                                                                                                                                                                                                                                                                                        :     16.2952:      4.4700:      3.3301:      1.1399:      4.0804:     YES     : 33245-39-5
+:N#CCCC(Br)(CBr)C#N                                                                                                                                                                                                                                                                                                                                                                                            :     17.7489:      2.1800:      3.5808:     -1.4008:      1.1339:     YES     : 35691-65-7
+:Clc1ccc(cc1)C(OCC#C)C(=O)NCCc2ccc(OCC#C)c(OC)c2                                                                                                                                                                                                                                                                                                                                                               :     16.3259:      1.9700:      3.3354:     -1.3654:      0.1300:     YES     : 374726-62-2
+:ClC(Cl)C(=O)N(CC=C)CC=C                                                                                                                                                                                                                                                                                                                                                                                       :      8.6424:      0.1700:      2.0100:     -1.8400:      0.0525:     YES     : 37764-25-3
+:C/C(C)=C/C3C(C(=O)OC(C#N)c2cccc(Oc1ccccc1)c2)C3(C)C                                                                                                                                                                                                                                                                                                                                                           :     31.8957:      6.0100:      6.0211:     -0.0111:      5.1493:     NO      : 39515-40-7
+:CC(C)n1nc(OP(=S)(OC)OC)nc1Cl                                                                                                                                                                                                                                                                                                                                                                                  :     13.8488:      4.1800:      2.9081:      1.2719:      1.0772:     YES     : 42509-83-1
+:O=C1N(C(=O)O[C@@]1(C)C=C)c2cc(Cl)cc(Cl)c2                                                                                                                                                                                                                                                                                                                                                                     :      9.4113:      2.0000:      2.1426:     -0.1426:      2.0778:     YES     : 50471-44-8
+:Clc1ccc(cc1)C(C(C)C)C(=O)OC(C#N)c3cccc(Oc2ccccc2)c3                                                                                                                                                                                                                                                                                                                                                           :     23.8083:      6.2100:      4.6261:      1.5839:      0.1461:     YES     : 51630-58-1
+:[O-][N+](=O)C(Br)(CO)CO                                                                                                                                                                                                                                                                                                                                                                                       :      3.5423:      1.0000:      1.1303:     -0.1303:      2.0622:     YES     : 52-51-7
+:CC(=O)OCCCCCC\C=C/CC\C=C\CCCC                                                                                                                                                                                                                                                                                                                                                                                 :      3.8109:      0.4700:      1.1766:     -0.7066:      2.1011:     YES     : 53042-79-8
+:BrCC(=O)OCc1ccccc1                                                                                                                                                                                                                                                                                                                                                                                            :      8.6383:      3.2600:      2.0093:      1.2507:      1.0431:     YES     : 5437-45-6
+:CCOc2nc(nc(NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC)n2)NC                                                                                                                                                                                                                                                                                                                                                              :      8.1582:      3.9500:      1.9265:      2.0235:      1.1238:     YES     : 55283-68-6
+:C\N=C=S                                                                                                                                                                                                                                                                                                                                                                                                       :      3.1285:      3.1500:      1.0589:      2.0911:      0.0456:     YES     : 556-61-6
+:CCOP(=S)(OCC)Oc1ccc2c(c1)OC(=O)C(Cl)=C2C                                                                                                                                                                                                                                                                                                                                                                      :     16.4336:      1.7900:      3.3540:     -1.5640:      1.0954:     YES     : 56-72-4
+:C[C@@H](N(C(=O)COC)c1c(C)cccc1C)C(=O)OC                                                                                                                                                                                                                                                                                                                                                                       :      5.9022:      0.3300:      1.5373:     -1.2073:      1.0666:     YES     : 57837-19-1
+:O=C1NC(C)=C(Cl)C(=O)N1C(C)(C)C                                                                                                                                                                                                                                                                                                                                                                                :      8.8685:      0.6700:      2.0490:     -1.3790:      0.0709:     YES     : 5902-51-2
+:CN(SN(C)C(=O)O\N=C(\C)SC)C(=O)O\N=C(\C)SC                                                                                                                                                                                                                                                                                                                                                                     :      9.2175:      2.0100:      2.1092:     -0.0992:      3.1591:     YES     : 59669-26-0
+:Clc2cccc(F)c2CN(CC)c1c(cc(cc1[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O                                                                                                                                                                                                                                                                                                                                               :      9.9694:      4.2400:      2.2389:      2.0011:      4.1052:     YES     : 62924-70-3
+:ClC=1SN(CCCCCCCC)C(=O)C=1Cl                                                                                                                                                                                                                                                                                                                                                                                   :     15.4209:      5.0200:      3.1793:      1.8407:      4.0567:     YES     : 64359-81-5
+:O=Cc1ccccc1C=O                                                                                                                                                                                                                                                                                                                                                                                                :      4.2533:      3.2700:      1.2529:      2.0171:      0.0402:     YES     : 643-79-8
+:BrC(Br)(Br)[C@@H](Br)[C@H]3[C@@H](C(=O)O[C@H](C#N)c2cccc(Oc1ccccc1)c2)C3(C)C                                                                                                                                                                                                                                                                                                                                  :     29.3010:      5.6200:      5.5736:      0.0464:      8.2593:     NO      : 66841-25-6
+:CC3(C)CN/C(=N\N=C(/C=C/c1ccc(cc1)C(F)(F)F)\C=C\c2ccc(cc2)C(F)(F)F)NC3                                                                                                                                                                                                                                                                                                                                         :     18.7015:      3.4900:      3.7452:     -0.2552:      7.2470:     NO      : 67485-29-4
+:Cl\C(Cl)=C/C3C(C(=O)OC(C#N)c2ccc(F)c(Oc1ccccc1)c2)C3(C)C                                                                                                                                                                                                                                                                                                                                                      :     30.4055:      6.1600:      5.7641:      0.3959:      4.1706:     YES     : 68359-37-5
+:O=S(=O)(NCCSP(=S)(OC(C)C)OC(C)C)c1ccccc1                                                                                                                                                                                                                                                                                                                                                                      :     17.6583:      2.5600:      3.5652:     -1.0052:      1.1026:     YES     : 741-58-2
+:OC(Cn1cncn1)(c2ccccc2F)c3ccc(F)cc3                                                                                                                                                                                                                                                                                                                                                                            :      6.9130:      0.6900:      1.7117:     -1.0217:      2.1068:     YES     : 76674-21-0
+:OC(C(Cc1ccc(Cl)cc1)n2cncn2)C(C)(C)C                                                                                                                                                                                                                                                                                                                                                                           :      9.7929:      1.0200:      2.2085:     -1.1885:      0.0698:     YES     : 76738-62-0
+:Clc3ccc(/N=C(/SCc1ccc(Cl)cc1)Cn2cncn2)c(Cl)c3                                                                                                                                                                                                                                                                                                                                                                 :     10.1441:      1.3800:      2.2690:     -0.8890:      3.1485:     YES     : 87392-12-9
+:ClN1C(=O)N(Cl)C(=O)N(Cl)C1=O                                                                                                                                                                                                                                                                                                                                                                                  :      2.9869:      2.8000:      1.0344:      1.7656:      2.0752:     YES     : 87-90-1
+:OC(Cn1cncn1)(C(C)C2CC2)c3ccc(Cl)cc3                                                                                                                                                                                                                                                                                                                                                                           :      9.7460:      1.1900:      2.2004:     -1.0104:      1.0993:     YES     : 94361-06-5
+:Clc1cc(C)c(OCC(=O)O)cc1                                                                                                                                                                                                                                                                                                                                                                                       :      4.6247:      0.3500:      1.3170:     -0.9670:      0.0397:     YES     : 94-74-6
+:O=C1SC(=NN1CSP(=S)(OC)OC)OC                                                                                                                                                                                                                                                                                                                                                                                   :      9.4149:      4.4800:      2.1433:      2.3367:      3.1039:     YES     : 950-37-8
-:ClC(Cl)(Cl)[N+]([O-])=O                                                                                                                                                                                                                                                                                                                                                                                       :     10.4300:      4.5000:      2.3184:      2.1816:      2.0280:     YES     : 76-06-2
-:O=C1c2ccccc2SN1CCCC                                                                                                                                                                                                                                                                                                                                                                                           :      6.4244:      3.0900:      1.6274:      1.4626:      2.0588:     YES     : 4299-07-4
-:ClNc1nc(NCl)nc(NCl)n1                                                                                                                                                                                                                                                                                                                                                                                         :      0.9910:      2.0600:      0.6902:      1.3698:      3.0554:     YES     : 7673-09-8
-:Clc3cc(ccc3NC(C(=O)OC(C#N)c2cccc(Oc1ccccc1)c2)C(C)C)C(F)(F)F                                                                                                                                                                                                                                                                                                                                                  :     22.8104:      5.7400:      4.4540:      1.2860:      1.1721:     YES     : 102851-06-9
-:O=C4C=1CCCCC=1C(=O)N4c2cc3c(cc2F)OCC(=O)N3CC#C                                                                                                                                                                                                                                                                                                                                                                :     14.7891:      2.1900:      3.0703:     -0.8803:     10.1592:     NO      : 103361-09-7
-:O=C(OCc2cc(Cc1ccccc1)oc2)C3C(/C=C(\C)C)C3(C)C                                                                                                                                                                                                                                                                                                                                                                 :     23.5102:      5.6200:      4.5747:      1.0453:      5.1401:     NO      : 10453-86-8
-:Brc1ccc(cc1)c2ccc(cc2)C4Cc3ccccc3C(C4)C=5C(=O)c6ccccc6SC=5O                                                                                                                                                                                                                                                                                                                                                   :     24.6618:      4.0200:      4.7733:     -0.7533:     19.1485:     NO      : 104653-34-1
-:Clc2ncc(CN1CCS\C1=N\C#N)cc2                                                                                                                                                                                                                                                                                                                                                                                   :      6.4032:      0.9200:      1.6237:     -0.7037:      2.1347:     YES     : 111988-49-9
-:ClC2=C(Cl)C3(Cl)C1COS(=O)OCC1C2(Cl)C3(Cl)Cl                                                                                                                                                                                                                                                                                                                                                                   :     20.4889:      5.6900:      4.0535:      1.6365:      4.1396:     YES     : 115-29-7
-:CC(C)Cc1c(c(nc(C(F)F)c1C(=O)OC)C(F)(F)F)C2=NCCS2                                                                                                                                                                                                                                                                                                                                                              :     11.5439:      2.0700:      2.5105:     -0.4405:      2.1181:     YES     : 117718-60-2
-:O=C1N(Cl)C(=O)N(Cl)C1(C)C                                                                                                                                                                                                                                                                                                                                                                                     :      3.7574:      2.3400:      1.1674:      1.1726:      0.0687:     YES     : 118-52-5
-:O=C1SSC(Cl)=C1Cl                                                                                                                                                                                                                                                                                                                                                                                              :     10.7135:      4.1300:      2.3673:      1.7627:      2.0577:     YES     : 1192-52-5
-:N#Cc2nc(Cl)c(c1ccc(C)cc1)n2S(=O)(=O)N(C)C                                                                                                                                                                                                                                                                                                                                                                     :     17.4277:      4.9900:      3.5255:      1.4645:      1.1097:     YES     : 120116-88-3
-:Clc1cc(Cl)ccc1OC(C)C(=O)O                                                                                                                                                                                                                                                                                                                                                                                     :      6.6648:      2.6700:      1.6689:      1.0011:      1.0428:     YES     : 120-36-5
-:CC2(OC(=O)N(Nc1ccccc1)C2=O)c4ccc(Oc3ccccc3)cc4                                                                                                                                                                                                                                                                                                                                                                :     11.3807:      4.4900:      2.4824:      2.0076:      7.1236:     NO      : 131807-57-3
-:O=C(SC)c1cccc2nnsc12                                                                                                                                                                                                                                                                                                                                                                                          :      6.1967:      2.3800:      1.5881:      0.7919:      5.0449:     NO      : 135158-54-2
-:O=C(OCCC)c1cnc(cc1)C(=O)OCCC                                                                                                                                                                                                                                                                                                                                                                                  :      4.1654:      2.4000:      1.2377:      1.1623:      0.0525:     YES     : 136-45-8
-:n1c3ccccc3nc1c2cscn2                                                                                                                                                                                                                                                                                                                                                                                          :      6.3846:      2.5600:      1.6205:      0.9395:      4.0743:     YES     : 148-79-8
-:Clc1cc(cc(Cl)c1C)C(=O)NC(C)(CC)C(=O)CCl                                                                                                                                                                                                                                                                                                                                                                       :     12.3234:      3.3300:      2.6450:      0.6850:      0.0761:     YES     : 156052-68-5
-:O=C1N(Cl)C(=O)N(Br)C1(C)C                                                                                                                                                                                                                                                                                                                                                                                     :      3.2996:      2.5100:      1.0884:      1.4216:      0.1067:     YES     : 16079-88-2
-:COc1nc(NC(C)C)nc(NC(C)C)n1                                                                                                                                                                                                                                                                                                                                                                                    :      4.7196:      1.0500:      1.3333:     -0.2833:      0.0583:     YES     : 1610-18-0
-:FC(F)(F)Oc1ccc(cc1)N(C(=O)OC)C(=O)N2N=C3c4ccc(Cl)cc4CC3(OC2)C(=O)OC                                                                                                                                                                                                                                                                                                                                           :     16.1944:      2.9100:      3.3127:     -0.4027:     10.1707:     NO      : 173584-44-6
-:S=C3N=CNN3CC(O)(Cc1ccccc1Cl)C2(Cl)CC2                                                                                                                                                                                                                                                                                                                                                                         :     19.3003:      2.2700:      3.8485:     -1.5785:      3.1147:     YES     : 178928-70-6
-:Cl\C(Cl)=C\COc2cc(Cl)c(OCCCOc1ccc(cn1)C(F)(F)F)c(Cl)c2                                                                                                                                                                                                                                                                                                                                                        :     12.8409:      2.9900:      2.7342:      0.2558:      1.1405:     YES     : 179101-81-6
-:O=S(N)(=O)c1cc(c(c(c1)[N+]([O-])=O)N(CCC)CCC)[N+]([O-])=O                                                                                                                                                                                                                                                                                                                                                     :     12.1604:      2.0300:      2.6169:     -0.5869:      4.0891:     YES     : 19044-88-3
-:Clc1cc(Cl)ccc1OCC(=O)OCC(CC)CCCC                                                                                                                                                                                                                                                                                                                                                                              :      8.0946:      0.5400:      1.9155:     -1.3755:      1.0566:     YES     : 1928-43-4
-:Cc1ccc(cc1)S(=O)(=O)C(I)I                                                                                                                                                                                                                                                                                                                                                                                     :      9.5833:      3.5100:      2.1723:      1.3377:      5.0464:     NO      : 20018-09-1
-:O=C1C(=NN=C(SC)N1N)C(C)(C)C                                                                                                                                                                                                                                                                                                                                                                                   :      4.2451:      0.4500:      1.2515:     -0.8015:      1.0876:     YES     : 21087-64-9
-:[O-][N+](=O)C(CC)CN1CCOCC1                                                                                                                                                                                                                                                                                                                                                                                    :      2.7410:      2.4000:      0.9920:      1.4080:      2.0469:     YES     : 2224-44-4
-:ClC1(C(Cl)=C(Cl)C(Cl)=C1Cl)C2(Cl)C(Cl)=C(Cl)C(Cl)=C2Cl                                                                                                                                                                                                                                                                                                                                                        :     27.0780:      3.9800:      5.1901:     -1.2101:      1.1184:     YES     : 2227-17-0
-:C\C=C\C2C(C(=O)OCc1c(F)c(F)c(COC)c(F)c1F)C2(C)C                                                                                                                                                                                                                                                                                                                                                               :      9.7128:      5.4800:      2.1946:      3.2854:      1.1269:     YES     : 240494-70-6
-:Clc1cc(Cl)ccc1OCC(=O)OCCCCCC(C)C                                                                                                                                                                                                                                                                                                                                                                              :      8.0946:      1.1800:      1.9155:     -0.7355:      1.0566:     YES     : 25168-26-7
-:O=C1c2ccccc2SN1C                                                                                                                                                                                                                                                                                                                                                                                              :      5.7174:      2.8400:      1.5054:      1.3346:      2.0534:     YES     : 2527-66-4
-:S=P(Oc1ccccc1C(=O)OC(C)C)(NC(C)C)OCC                                                                                                                                                                                                                                                                                                                                                                          :     11.6341:      2.2800:      2.5261:     -0.2461:      1.0876:     YES     : 25311-71-1
-:O=C(OC)C3(O)c1ccccc1c2ccc(Cl)cc23                                                                                                                                                                                                                                                                                                                                                                             :     13.4530:      1.9900:      2.8398:     -0.8498:      2.0785:     YES     : 2536-31-4
-:O=C1C=CSN1CCCCCCCC                                                                                                                                                                                                                                                                                                                                                                                            :      4.0495:      3.5100:      1.2177:      2.2923:      1.0688:     YES     : 26530-20-1
-:CSc2nc(NC1CC1)nc(NC(C)(C)C)n2                                                                                                                                                                                                                                                                                                                                                                                 :      1.9276:      2.4800:      0.8517:      1.6283:      1.0893:     YES     : 28159-98-0
-:O=C(OCc2cc(Cc1ccccc1)oc2)[C@@H]3[C@@H](/C=C(\C)C)C3(C)C                                                                                                                                                                                                                                                                                                                                                       :     19.1428:      5.7400:      3.8213:      1.9187:      9.1191:     NO      : 28434-01-7
-:Clc1cc(Cl)c(Cl)nc1OP(=S)(OCC)OCC                                                                                                                                                                                                                                                                                                                                                                              :     12.9899:      4.1100:      2.7599:      1.3501:      2.0798:     YES     : 2921-88-2
-:O=S(CCSP(=O)(OC)OC)CC                                                                                                                                                                                                                                                                                                                                                                                         :      9.0899:      2.5300:      2.0872:      0.4428:      1.0611:     YES     : 301-12-2
-:O=C(C)NP(=O)(OC)SC                                                                                                                                                                                                                                                                                                                                                                                            :      4.1569:     -0.6000:      1.2363:     -1.8363:      1.0554:     YES     : 30560-19-1
-:CCCOP(=S)(OP(=S)(OCCC)OCCC)OCCC                                                                                                                                                                                                                                                                                                                                                                               :     11.9116:      3.5700:      2.5739:      0.9961:      2.0928:     YES     : 3244-90-4
-:COP(=S)(OC)Oc1ccc(cc1)Sc2ccc(cc2)OP(=S)(OC)OC                                                                                                                                                                                                                                                                                                                                                                 :     19.1740:      1.6900:      3.8267:     -2.1367:      3.1290:     YES     : 3383-96-8
-:Clc2ccc(NC(=O)NC(=O)c1c(F)cccc1F)cc2                                                                                                                                                                                                                                                                                                                                                                          :      3.5913:      0.3500:      1.1387:     -0.7887:      1.0813:     YES     : 35367-38-5
-:Clc2ccc(C(OCC=C)Cn1ccnc1)c(Cl)c2                                                                                                                                                                                                                                                                                                                                                                              :      4.8549:      2.1700:      1.3567:      0.8133:      1.0688:     YES     : 35554-44-0
-:Brc1cc(Cl)c(OP(=O)(OCC)SCCC)cc1                                                                                                                                                                                                                                                                                                                                                                               :     12.9099:      4.1700:      2.7461:      1.4239:      2.0802:     YES     : 41198-08-7
-:O=C1OCC(CC)O1                                                                                                                                                                                                                                                                                                                                                                                                 :      1.7957:     -0.6000:      0.8290:     -1.4290:      2.0282:     YES     : 4437-85-8
-:OC(C(Cl)(Cl)Cl)P(=O)(OC)OC                                                                                                                                                                                                                                                                                                                                                                                    :      7.7491:      2.1600:      1.8559:      0.3041:      0.0637:     YES     : 52-68-6
-:S=C1SCN(C)CN1C                                                                                                                                                                                                                                                                                                                                                                                                :      4.2959:      1.0000:      1.2602:     -0.2602:      1.0567:     YES     : 533-74-4
-:O=C(NCCCC)OCC#CI                                                                                                                                                                                                                                                                                                                                                                                              :      3.9877:      3.5900:      1.2071:      2.3829:      2.0510:     YES     : 55406-53-6
-:Clc1cc(Cl)c(Cl)nc1OP(=S)(OC)OC                                                                                                                                                                                                                                                                                                                                                                                :     12.5186:      4.4100:      2.6786:      1.7314:      2.0762:     YES     : 5598-13-0
-:O=[N+]([O-])\C=C1\NCCCS1                                                                                                                                                                                                                                                                                                                                                                                      :      6.6274:      0.1400:      1.6624:     -1.5224:      4.0746:     YES     : 58842-20-9
-:CN1C=C(C(=O)C(=C1)c2cc(ccc2)C(F)(F)F)c3ccccc3                                                                                                                                                                                                                                                                                                                                                                 :     13.4035:      1.8100:      2.8313:     -1.0213:      0.1451:     YES     : 59756-60-4
-:Clc1ccc(c(Cl)c1)C3(Cn2ncnc2)OCC(CCC)O3                                                                                                                                                                                                                                                                                                                                                                        :      7.5831:      2.6000:      1.8273:      0.7727:      3.0950:     YES     : 60207-90-1
-:COP(=O)(OC)O\C=C(\Cl)Cl                                                                                                                                                                                                                                                                                                                                                                                       :      5.4610:      3.3400:      1.4612:      1.8788:      3.0702:     YES     : 62-73-7
-:Clc1cc(Cl)c(Cl)nc1OCC(=O)OCCOCCCC                                                                                                                                                                                                                                                                                                                                                                             :      8.9051:      2.7400:      2.0553:      0.6847:      1.0657:     YES     : 64700-56-7
-:Clc2cc(NC(=O)Nc1ccccc1)ccn2                                                                                                                                                                                                                                                                                                                                                                                   :     -0.1152:      1.4300:      0.4994:      0.9306:      0.0687:     YES     : 68157-60-8
-:Clc3cc(ccc3NC(C(=O)OC(C#N)c2cccc(Oc1ccccc1)c2)C(C)C)C(F)(F)F                                                                                                                                                                                                                                                                                                                                                  :     22.8104:      5.2400:      4.4540:      0.7860:      1.1721:     YES     : 69409-94-5
-:O=C2CN(CC#C)C(=O)N2COC(=O)C1C(/C=C(\C)C)C1(C)C                                                                                                                                                                                                                                                                                                                                                                :     10.8349:      3.9000:      2.3882:      1.5118:      2.1470:     YES     : 72963-72-5
-:CCC\C(NOCC)=C1/C(=O)CC(CC(C)SCC)CC1=O                                                                                                                                                                                                                                                                                                                                                                         :      8.7311:      0.2800:      2.0253:     -1.7453:      4.0996:     YES     : 74051-80-2
-:C\C(C)=C/C3C(C(=O)OCN2C(=O)C=1CCCCC=1C2=O)C3(C)C                                                                                                                                                                                                                                                                                                                                                              :     17.7846:      4.9500:      3.5870:      1.3630:      7.1449:     NO      : 7696-12-0
-:CCC12COCN2COC1                                                                                                                                                                                                                                                                                                                                                                                                :     -1.4289:     -0.1900:      0.2727:     -0.4627:      2.0425:     YES     : 7747-35-5
-:CCOc1ccc(cc1)C(C)(C)COCc3cc(Oc2ccccc2)ccc3                                                                                                                                                                                                                                                                                                                                                                    :     19.1926:      5.0600:      3.8299:      1.2301:      0.1131:     YES     : 80844-07-1
-:C=C(C)[C@@H]2Oc3ccc1C(=O)[C@H]4c5cc(OC)c(OC)cc5OC[C@H]4Oc1c3C2                                                                                                                                                                                                                                                                                                                                                :     17.7515:      5.1500:      3.5813:      1.5687:     16.1220:     NO      : 83-79-4
-:Cc1cc(C)nn1CO                                                                                                                                                                                                                                                                                                                                                                                                 :      4.2595:      0.0100:      1.2540:     -1.2440:      1.0352:     YES     : 85264-33-1
-:O=C(Nc1nc(cc(OC(F)F)n1)OC(F)F)NS(=O)(=O)c2ccccc2C(=O)OC                                                                                                                                                                                                                                                                                                                                                       :      7.1309:      0.3500:      1.7493:     -1.3993:      1.1427:     YES     : 86209-51-0
-:O=C(O)Cc2cccc1ccccc12                                                                                                                                                                                                                                                                                                                                                                                         :      7.1548:      0.8200:      1.7534:     -0.9334:      1.0415:     YES     : 86-87-3
-:Clc1c(O)c(Cl)c(Cl)c(Cl)c1Cl                                                                                                                                                                                                                                                                                                                                                                                   :     10.4075:      3.5500:      2.3145:      1.2355:      0.0482:     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                                                                                                                                                                                                                                                                                                                                     :     26.1833:      6.2700:      5.0358:      1.2342:      8.1579:     NO      : 91465-08-6
-:CCOc1ccc2NC(C)(C)C=C(C)c2c1                                                                                                                                                                                                                                                                                                                                                                                   :      9.7449:      1.0800:      2.2002:     -1.1202:      1.0518:     YES     : 91-53-2
-:S=P(Sc1ccccc1)(CC)OCC                                                                                                                                                                                                                                                                                                                                                                                         :     11.0057:      3.6900:      2.4177:      1.2723:      2.0586:     YES     : 944-22-9
-:Clc1cc(Cl)ccc1OCC(=O)O                                                                                                                                                                                                                                                                                                                                                                                        :      5.3273:     -0.2100:      1.4382:     -1.6482:      1.0408:     YES     : 94-75-7
-:Clc1cc(Cl)ccc1OCC(=O)OCCCC                                                                                                                                                                                                                                                                                                                                                                                    :      6.0501:      2.8400:      1.5628:      1.2772:      1.0491:     YES     : 94-80-4
-:O=C(OCC)C1CC(=O)/C(C(=O)C1)=C(/O)C2CC2                                                                                                                                                                                                                                                                                                                                                                        :      6.2017:      0.5800:      1.5890:     -1.0090:      2.0960:     YES     : 95266-40-3
-:CC[C@H](C)SP(=O)(S[C@@H](C)CC)OCC                                                                                                                                                                                                                                                                                                                                                                             :      8.4916:      3.3100:      1.9840:      1.3260:      3.0559:     YES     : 95465-99-9
-:CC(C)(C)N2N=CC(SCc1ccc(cc1)C(C)(C)C)=C(Cl)C2=O                                                                                                                                                                                                                                                                                                                                                                :     14.5248:      5.2000:      3.0247:      2.1753:      3.0911:     YES     : 96489-71-3
-:CC(CC)SP(=O)(OCC)N1CCSC1=O                                                                                                                                                                                                                                                                                                                                                                                    :      8.6949:      0.4100:      2.0191:     -1.6091:      2.0898:     YES     : 98886-44-3
#:Clc1cc(NC(=O)OC(C)C)ccc1                                                                                                                                                                                                                                                                                                                                                                                      :      3.6142:      1.5700:      1.1427:      0.4273:      0.0452:     YES     : 101-21-3
#:O=C(OCC#C)[C@@H](C)Oc1ccc(cc1)Oc2ncc(Cl)cc2F                                                                                                                                                                                                                                                                                                                                                                  :     15.3684:      2.9500:      3.1702:     -0.2202:      2.0944:     YES     : 105512-06-9
#:CC(C)CCC(C)(CC)C(=O)NC                                                                                                                                                                                                                                                                                                                                                                                        :      4.3494:      0.4100:      1.2695:     -0.8595:      0.0334:     YES     : 105726-67-8
#:CC1OC(C)OC(C)OC(C)O1                                                                                                                                                                                                                                                                                                                                                                                          :      2.6533:      0.4100:      0.9769:     -0.5669:      2.0337:     YES     : 108-62-3
#:CC(C)(C)c1nc(SCC(=O)OCC)n(n1)C(=O)N(C)C                                                                                                                                                                                                                                                                                                                                                                       :     14.0102:      2.7700:      2.9359:     -0.1659:      0.0845:     YES     : 112143-82-5
#:CC(C)Oc1ccccc1OC(=O)NC                                                                                                                                                                                                                                                                                                                                                                                        :      5.1366:      1.7500:      1.4053:      0.3447:      1.0420:     YES     : 114-26-1
#:Clc3ccc(CCC(Cn1cncn1)(C#N)c2ccccc2)cc3                                                                                                                                                                                                                                                                                                                                                                        :     13.9158:      2.3500:      2.9196:     -0.5696:      1.1378:     YES     : 114369-43-6
#:OC(c1ccc(Cl)cc1)(c2ccc(Cl)cc2)C(Cl)(Cl)Cl                                                                                                                                                                                                                                                                                                                                                                     :     14.3463:      3.4800:      2.9939:      0.4861:      0.0752:     YES     : 115-32-2
#:Clc1ccc(cc1)Oc2ccc(c(Cl)c2)[C@@]4(Cn3ncnc3)OC[C@@H](C)O4                                                                                                                                                                                                                                                                                                                                                      :     10.6981:      2.5800:      2.3646:      0.2154:     11.1001:     NO      : 119446-68-3
#:Oc2ccc(Cl)cc2Cc1ccccc1                                                                                                                                                                                                                                                                                                                                                                                        :     10.7357:      2.4800:      2.3711:      0.1089:      0.0464:     YES     : 120-32-1
#:c1ccccc1Nc2ccccc2                                                                                                                                                                                                                                                                                                                                                                                             :      6.6603:      1.8900:      1.6681:      0.2219:      0.0415:     YES     : 122-39-4
#:Fc1ccc(cc1)Oc2ccnc3cc(Cl)cc(Cl)c23                                                                                                                                                                                                                                                                                                                                                                            :     13.0262:      3.0600:      2.7662:      0.2938:      2.0888:     YES     : 124495-18-7
#:Clc1ccc(cc1)CC3CCC(C(C)C)C3(O)Cn2cncn2                                                                                                                                                                                                                                                                                                                                                                        :     12.6816:      2.3400:      2.7068:     -0.3668:      2.1054:     YES     : 125225-28-7
#:O=C(Nc1ccc(O)c(Cl)c1Cl)C2(C)CCCCC2                                                                                                                                                                                                                                                                                                                                                                            :     11.6980:      2.3500:      2.5371:     -0.1871:      0.0708:     YES     : 126833-17-8
#:O=C(OCC)C(Cl)Cc1cc(c(F)cc1Cl)N2N=C(C)N(C2=O)C(F)F                                                                                                                                                                                                                                                                                                                                                             :     10.8020:      2.4100:      2.3825:      0.0275:      3.1112:     YES     : 128639-02-1
#:O=C(OCC)C2(C)CC(=NN2c1ccc(Cl)cc1Cl)C(=O)OCC                                                                                                                                                                                                                                                                                                                                                                   :     12.7116:      1.9500:      2.7119:     -0.7619:      2.0862:     YES     : 135590-91-9
#:CN(C)C(=S)SSC(=S)N(C)C                                                                                                                                                                                                                                                                                                                                                                                        :     11.5843:      3.2700:      2.5175:      0.7525:      1.0681:     YES     : 137-26-8
#:O=C(COc1nnc(s1)C(F)(F)F)N(c2ccc(F)cc2)C(C)C                                                                                                                                                                                                                                                                                                                                                                   :      7.2935:      2.0200:      1.7773:      0.2427:      4.1040:     YES     : 142459-58-3
#:COc1ccc(cc1NNC(=O)OC(C)C)c2ccccc2                                                                                                                                                                                                                                                                                                                                                                             :      9.3934:      2.6000:      2.1395:      0.4605:      1.0635:     YES     : 149877-41-8
#:O=C(NN(C)C)CCC(=O)O                                                                                                                                                                                                                                                                                                                                                                                           :      1.0081:      0.0300:      0.6931:     -0.6631:      1.0369:     YES     : 1596-84-5
#:ClCC(=O)N(COC)c1c(cccc1CC)CC                                                                                                                                                                                                                                                                                                                                                                                  :      8.4569:      2.1800:      1.9780:      0.2020:      0.0627:     YES     : 15972-60-8
#:Cc1csc(C)c1N(C(C)COC)C(=O)CCl                                                                                                                                                                                                                                                                                                                                                                                 :     13.5724:      1.6400:      2.8604:     -1.2204:      3.0509:     YES     : 163515-14-8
#:CCOC(=O)C=1CC(ON=1)(c2ccccc2)c3ccccc3                                                                                                                                                                                                                                                                                                                                                                         :      9.4013:      2.9400:      2.1409:      0.7991:      3.1134:     YES     : 163520-33-0
#:CC(C)(/C=N/OC(=O)NC)S(C)(=O)=O                                                                                                                                                                                                                                                                                                                                                                                :      5.2684:      0.7200:      1.4280:     -0.7080:      3.0710:     YES     : 1646-88-4
#:O=C(Nc1ccsc1C(C)CC(C)C)c2cn(C)nc2C(F)(F)F                                                                                                                                                                                                                                                                                                                                                                     :     12.8459:      2.9700:      2.7351:      0.2349:      3.0966:     YES     : 183675-82-3
#:CC(C)N(CCC(=O)OCC)SN(C)C(=O)Oc1cccc2CC(C)(C)Oc12                                                                                                                                                                                                                                                                                                                                                              :     15.8096:      3.6200:      3.2463:      0.3737:      2.0930:     YES     : 1861-40-1
#:O=C(SCCC)N(CCC)CCC                                                                                                                                                                                                                                                                                                                                                                                            :      3.8804:      1.7600:      1.1886:      0.5714:      0.0442:     YES     : 1929-77-7
#:O=C2OC(=NN2c1cc(OC(C)C)c(Cl)cc1Cl)C(C)(C)C                                                                                                                                                                                                                                                                                                                                                                    :     13.5642:      2.5200:      2.8590:     -0.3390:      3.0753:     YES     : 19666-30-9
#:O=C(Nc1cc(ccc1)C(F)(F)F)N(C)C                                                                                                                                                                                                                                                                                                                                                                                 :      3.0468:      0.9500:      1.0448:     -0.0948:      0.0757:     YES     : 2164-17-2
#:CNC(=O)Oc1cccc2OC(C)(C)Oc12                                                                                                                                                                                                                                                                                                                                                                                   :      7.9971:      2.1600:      1.8987:      0.2613:      2.0484:     YES     : 22781-23-3
#:Cl/C(Cl)=C(/Cl)CSC(=O)N(C(C)C)C(C)C                                                                                                                                                                                                                                                                                                                                                                           :     12.1011:      2.4000:      2.6066:     -0.2066:      3.0705:     YES     : 2303-17-5
#:CCOP(=S)(OCC)SCN1c2ccc(Cl)cc2OC1=O                                                                                                                                                                                                                                                                                                                                                                            :     12.0904:      2.7700:      2.6048:      0.1652:      3.1003:     YES     : 2310-17-0
#:S=C(Nc1ccccc1NC(=S)NC(=O)OC)NC(=O)OC                                                                                                                                                                                                                                                                                                                                                                          :      7.6950:      1.4900:      1.8466:     -0.3566:      0.0969:     YES     : 23564-05-8
#:C/C(C)=C/C3C(C(=O)OCc2cccc(Oc1ccccc1)c2)C3(C)C                                                                                                                                                                                                                                                                                                                                                                :     26.0169:      4.3200:      5.0071:     -0.6871:      5.1202:     NO      : 26002-80-2
#:O=C2NSc1ccccc12                                                                                                                                                                                                                                                                                                                                                                                               :      6.1523:      1.9800:      1.5805:      0.3995:      4.0316:     YES     : 2634-33-5
#:CC2CCOB(OC(C)CCOB1OCCC(C)O1)O2                                                                                                                                                                                                                                                                                                                                                                                :      4.1702:      0.6100:      1.2386:     -0.6286:      9.0396:     NO      : 2665-13-6
#:FC(F)(F)c1cc(ccc1)N2N=CC(NC)=C(Cl)C2=O                                                                                                                                                                                                                                                                                                                                                                        :      4.1443:      1.5700:      1.2341:      0.3359:      4.0865:     YES     : 27314-13-2
#:O=C(Oc1cc(C)c(c(C)c1)N(C)C)NC                                                                                                                                                                                                                                                                                                                                                                                 :      4.4351:      1.2000:      1.2843:     -0.0843:      0.0554:     YES     : 315-18-4
#:Clc1ccc(NC(=O)N(C)C)cc1Cl                                                                                                                                                                                                                                                                                                                                                                                     :      5.4061:      2.0800:      1.4518:      0.6282:      0.0557:     YES     : 330-54-1
#:Cc1cc(OP(=S)(OCC)OCC)nc(n1)C(C)C                                                                                                                                                                                                                                                                                                                                                                              :     14.0925:      2.8800:      2.9501:     -0.0701:      1.0781:     YES     : 333-41-5
#:[O-][N+](=O)c1cc(cc([N+]([O-])=O)c1NC(C)CC)C(C)(C)C                                                                                                                                                                                                                                                                                                                                                           :     12.8800:      2.9000:      2.7410:      0.1590:      4.0532:     YES     : 33629-47-9
#:[O-][N+](=O)c1cc(cc([N+]([O-])=O)c1N(CCC)CCC)C(C)C                                                                                                                                                                                                                                                                                                                                                            :     12.4381:      2.5900:      2.6648:     -0.0748:      4.0568:     YES     : 33820-53-0
#:OCCSCCCCCCCC                                                                                                                                                                                                                                                                                                                                                                                                  :      3.8531:      1.8200:      1.1839:      0.6361:      0.0315:     YES     : 3547-33-9
#:CCOP(=S)(OCC)OP(=S)(OCC)OCC                                                                                                                                                                                                                                                                                                                                                                                   :     10.9689:      2.5100:      2.4113:      0.0987:      2.0856:     YES     : 3689-24-5
#:Brc1cc(cc(Br)c1OC(=O)CCC)C#N                                                                                                                                                                                                                                                                                                                                                                                  :     16.3923:      4.0800:      3.3468:      0.7332:      2.1139:     YES     : 3861-41-4
#:ClCC(=O)N(CC(=O)OCC)c1c(cccc1CC)CC                                                                                                                                                                                                                                                                                                                                                                            :     10.0208:      2.0400:      2.2478:     -0.2078:      0.0716:     YES     : 38727-55-8
#:[O-][N+](=O)c1c(C)c(C)cc([N+]([O-])=O)c1NC(CC)CC                                                                                                                                                                                                                                                                                                                                                              :     10.8387:      3.3100:      2.3889:      0.9211:      4.0501:     YES     : 40487-42-1
#:CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n2cncn2                                                                                                                                                                                                                                                                                                                                                                          :     11.0057:      1.8600:      2.4177:     -0.5577:      0.0691:     YES     : 43121-43-3
#:C/C(C)=C\CCC(\C)=C\CCC(\C)=C\CO                                                                                                                                                                                                                                                                                                                                                                               :     10.5101:      2.0900:      2.3322:     -0.2422:      2.1283:     YES     : 4602-84-0
#:Clc2cc(Cl)ccc2Oc1ccc(OC(C)C(=O)OC)cc1                                                                                                                                                                                                                                                                                                                                                                         :     11.2501:      2.2800:      2.4598:     -0.1798:      1.0686:     YES     : 51338-27-3
#:Cc2cc(C)nc(Nc1ccccc1)n2                                                                                                                                                                                                                                                                                                                                                                                       :      8.2248:      1.2900:      1.9380:     -0.6480:      0.0569:     YES     : 53112-28-0
#:Cl\C=C/CCl                                                                                                                                                                                                                                                                                                                                                                                                    :      5.9105:      1.4500:      1.5388:     -0.0888:      3.0281:     YES     : 542-75-6
#:CC(C)(C)[C@H](O)[C@H](Oc1ccc(cc1)c2ccccc2)n3cncn3                                                                                                                                                                                                                                                                                                                                                             :     14.7818:      2.1900:      3.0690:     -0.8790:      4.0933:     YES     : 55179-31-2
#:CC(C)(C)[C@@H](O)[C@H](Oc1ccc(Cl)cc1)n2cncn2                                                                                                                                                                                                                                                                                                                                                                  :      9.5413:      1.3200:      2.1651:     -0.8451:      2.0648:     YES     : 55219-65-3
#:S=P(SCSP(=S)(OCC)OCC)(OCC)OCC                                                                                                                                                                                                                                                                                                                                                                                 :     15.5466:      2.8900:      3.2010:     -0.3110:      2.1026:     YES     : 563-12-2
#:N#C\C(=N\OC)C(=O)NC(=O)NCC                                                                                                                                                                                                                                                                                                                                                                                    :      3.7783:      0.5100:      1.1710:     -0.6610:      1.1057:     YES     : 57966-95-7
#:Clc1nc(NCC)nc(NC(C)(C)C)n1                                                                                                                                                                                                                                                                                                                                                                                    :      2.7761:      1.8300:      0.9981:      0.8319:      0.0601:     YES     : 5915-41-3
#:N#CSCSC#N                                                                                                                                                                                                                                                                                                                                                                                                     :     16.9720:      2.7300:      3.4468:     -0.7168:      0.0801:     YES     : 6317-18-6
#:CC(C)Oc1cccc(c1)NC(=O)c2ccccc2C(F)(F)F                                                                                                                                                                                                                                                                                                                                                                        :      9.0918:      1.7800:      2.0875:     -0.3075:      0.0821:     YES     : 66332-96-5
#:CC2CN(CC(C)Cc1ccc(cc1)C(C)(C)C)CC(C)O2                                                                                                                                                                                                                                                                                                                                                                        :     10.5904:      1.9400:      2.3460:     -0.4060:      1.0570:     YES     : 67564-91-4
#:FC(F)(F)c2cc(Cl)ccc2\N=C(/COCCC)n1ccnc1                                                                                                                                                                                                                                                                                                                                                                       :      8.2190:      2.7800:      1.9370:      0.8430:      3.1105:     YES     : 68694-11-1
#:Br/C(=C/c1ccccc1)[N+]([O-])=O                                                                                                                                                                                                                                                                                                                                                                                 :     13.2792:      3.9300:      2.8098:      1.1202:      6.0478:     NO      : 7166-19-0
#:C[C@H]4C=CC=C6CO[C@@H]7[C@H](O)C(C)=C[C@@H](C(=O)O[C@@H]5C[C@]1(C=C[C@H](C)[C@H](O1)C(C)C)O[C@H](CC=C(C)[C@H]4O[C@@H]3O[C@@H](C)[C@H](O[C@H]2C[C@H](OC)[C@@H](O)[C@H](C)O2)[C@@H](OC)C3)C5)[C@]67OCO[C@H]1C[C@@H](O[C@@H](C)[C@@H]1O)O[C@@H]2[C@@H](OC)C[C@@H](O[C@H]2C)O[C@@H]3C(C)=CC[C@@H]6C[C@H](OC(=O)[C@@H]4C=C(C)[C@@H](O)[C@H]5OCC(=CC=C[C@@H]3C)[C@@]45O)C[C@@]7(O6)C=C[C@H](C)[C@H](O7)[C@@H](C)CC~:     44.1612:      5.3800:      8.1369:     -2.7569:     99.3259:     NO      : 71751-41-2
#:C/C(C)=C\CCC(\C)=C\CCC(C)(O)C=C                                                                                                                                                                                                                                                                                                                                                                               :      9.8929:      2.0900:      2.2257:     -0.1357:      2.0969:     YES     : 7212-44-4
#:CCCN(CCC)C(=O)SCC                                                                                                                                                                                                                                                                                                                                                                                             :      2.9493:      0.9800:      1.0280:     -0.0480:      0.0384:     YES     : 759-94-4
#:CCCCSP(=O)(SCCCC)SCCCC                                                                                                                                                                                                                                                                                                                                                                                        :     10.8144:      2.2700:      2.3847:     -0.1147:      1.0730:     YES     : 78-48-8
#:CC(O)(C=C)CC\C=C(\C)C                                                                                                                                                                                                                                                                                                                                                                                         :      5.9267:      0.7300:      1.5416:     -0.8116:      0.0663:     YES     : 78-70-6
#:[O-][N+](=O)c2cc(c(Cl)c(c2Nc1ncc(cc1Cl)C(F)(F)F)[N+]([O-])=O)C(F)(F)F                                                                                                                                                                                                                                                                                                                                         :     14.8681:      3.6300:      3.0839:      0.5461:      5.1262:     NO      : 79622-59-6
#:C[C@@]1(N=C(NC1=O)c2ncc(CC)cc2C(=O)O)C(C)C                                                                                                                                                                                                                                                                                                                                                                    :     -0.7813:     -0.0800:      0.3844:     -0.4644:      2.0892:     YES     : 81335-77-5
#:Clc1c(c(Cl)c(Cl)c(Cl)c1Cl)[N+]([O-])=O                                                                                                                                                                                                                                                                                                                                                                        :     14.0903:      2.9700:      2.9498:      0.0202:      2.0568:     YES     : 82-68-8
#:Clc1cc(Cl)ccc1O[C@H](C)C(=O)OCC(CC)CCCC                                                                                                                                                                                                                                                                                                                                                                       :      8.9191:      1.6400:      2.0577:     -0.4177:      2.0560:     YES     : 865363-39-9
#:Cc1csc(C)c1N(C(=O)CCl)[C@@H](C)COC                                                                                                                                                                                                                                                                                                                                                                            :     13.8094:      2.0300:      2.9013:     -0.8713:      4.0523:     YES     : 87674-68-8
#:Oc1cc(C)c(Cl)c(C)c1                                                                                                                                                                                                                                                                                                                                                                                           :      8.5451:      2.3100:      1.9932:      0.3168:      0.0297:     YES     : 88-04-0
#:Oc2ccccc2c1ccccc1                                                                                                                                                                                                                                                                                                                                                                                             :      8.3350:      1.6300:      1.9570:     -0.3270:      0.0375:     YES     : 90-43-7
#:O=C(Nc1nc(cc(Cl)n1)OC)NS(=O)(=O)c2ccccc2C(=O)OCC                                                                                                                                                                                                                                                                                                                                                              :      8.6983:      1.6900:      2.0196:     -0.3296:      1.1145:     YES     : 90982-32-4
#:c1cccc2ccccc12                                                                                                                                                                                                                                                                                                                                                                                                :      5.7215:      1.8100:      1.5062:      0.3038:      1.0271:     YES     : 91-20-3
#:CC(C)(C)c1ncc(OP(=S)(OCC)OC(C)C)cn1                                                                                                                                                                                                                                                                                                                                                                           :      9.1188:      2.1600:      2.0922:      0.0678:      1.0802:     YES     : 96182-53-5
#:FC(F)(F)c1nc(c(c(CC(C)C)c1C(=O)SC)C(=O)SC)C(F)F                                                                                                                                                                                                                                                                                                                                                               :     12.6392:      2.9400:      2.6994:      0.2406:      1.1118:     YES     : 97886-45-8
