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) =60

CORRELATION BALANCE is used

Sk are used
SSk are used


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

IMPORTANT: In the case of classic scheme W%=N101/Nall, otherwise W%=N111/Nall
Percent of ASA with presence in all sets (W%) =98

Defect of Split = 113.25

Intercept (c0) and slope (c1) calculated for each set individually:
Training set   : c0=   0.52214 c1=   0.18618
InvTraining set: c0=   0.68946 c1=   0.21667
Calibration set: c0=   0.68639 c1=   0.18296

Slope and intesept calculated with training set give the model:

Endpoint =   0.5221439 ( 0.0329624) +    0.1861837 ( 0.0022985) * 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
                                 :  0.4665:  0.4667:  0.6156
                                1:  0.0053:  0.0032:  0.0129
                                2:  0.0689:  0.0246:  0.0012
                                3:  0.0115:  0.0019:  0.0013
                                4:  0.0056:  0.0130:  0.0041
                                5:  0.0149:  0.0095:  0.0026
                                6:  0.0070:  0.0056:  0.0115
                                7:  0.0081:  0.1151:  0.0026
                                8:  0.0416:  0.0108:  0.0124
                                9:  0.0016:  0.0024:  0.0162
                               10:  0.0002:  0.0018:  0.0002
Rr2, i.e. average randomized R   :  0.0165:  0.0188:  0.0065
   CRp2=R*sqrt(R2-Rr2) [1]       :  0.4582:  0.4573:  0.6123:

 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          =    0.6156
r02         =    0.4878
rr02        =    0.6116
(r2-r02)/r2 =    0.2076 should be < 0.1 [1]
(r2-rr02)/r2=    0.0064 should be < 0.1 [1]
k           =    0.8882 should be 0.85 <  k < 1.15 [1]
kk          =    1.0564 should be 0.85 < kk < 1.15 [1]
Rm2(test)   =    0.3955 should be > 0.5 [2]

n           =      78
r2          =    0.6156
r02         =    0.6116
rr02        =    0.4878
(r2-r02)/r2 =    0.0064 should be < 0.1 [1]
(r2-rr02)/r2=    0.2076 should be < 0.1 [1]
k           =    1.0564 should be 0.85 <  k < 1.15 [1]
kk          =    0.8882 should be 0.85 < kk < 1.15 [1]
R*m2(test)  =    0.5769 should be > 0.5 [2]

Average Rm2 = 0.4862 should be larger 0.5 [3]
Delta Rm2 = 0.1814 should be lower 0.2 [3]
$$$
        :  n :  R2   :  CCC  :  IIC  :  CII  :  Q2   : CCCP  :  Q2F1 :  Q2F2 :  Q2F3 : <Rm2> :  RMSE  :    MAE :  F     
       A:  79: 0.4665: 0.6362: 0.5160: 0.7440: 0.4416:-0.0045:       :       :       :       :    1.34:    1.19:       67
       P:  77: 0.4667: 0.5679: 0.5513: 0.7717: 0.4389: 0.1602:       :       :       :       :    1.40:    1.26:       66
       C:  78: 0.6156: 0.7556: 0.4767: 0.8478: 0.5866: 0.6006: 0.6654: 0.5948: 0.8863: 0.4862:   0.614:   0.471:      122

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

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

DefectSMILES should be less than value of [ 2 x Average Defect SMILES ] =       5.5259
 AD = Applicability domain

 :SMILES                                                                                                                                                                                                                                                                                                                                                                                                        :   DCW(5,15):        Expr:        Calc:   Expr-Calc:DefectSMILES:     AD      : ID 
+:CN(C)C=O                                                                                                                                                                                                                                                                                                                                                                                                      :     -0.3736:     -1.9900:      0.4526:     -2.4426:      0.0196:     YES     : 68-12-2
+:Cc1ccc2nc3SC(=O)Sc3nc2c1                                                                                                                                                                                                                                                                                                                                                                                      :      7.8839:      3.2600:      1.9900:      1.2700:      3.1345:     YES     : 2439-01-2
+:BrC(Br)(C#N)C(N)=O                                                                                                                                                                                                                                                                                                                                                                                            :     10.9902:      2.0200:      2.5683:     -0.5483:      5.0566:     YES     : 10222-01-2
+:O=S(=O)(NC(=O)Nc1nc(OC)cc(OC)n1)c2ncccc2C(F)(F)F                                                                                                                                                                                                                                                                                                                                                              :      5.9444:      0.5500:      1.6289:     -1.0789:      0.1798:     YES     : 104040-78-0
+:O=C(OC)Nc1nc2ccccc2n1                                                                                                                                                                                                                                                                                                                                                                                         :     -0.4750:      2.1600:      0.4337:      1.7263:      0.0933:     YES     : 10605-21-7
+:O=C(\C=C(/c1ccc(Cl)cc1)c2ccc(OC)c(OC)c2)N3CCOCC3                                                                                                                                                                                                                                                                                                                                                              :     14.1968:      1.8000:      3.1654:     -1.3654:      3.1785:     YES     : 110488-70-5
+:CCC(CCCC)CN2C(=O)[C@@H]3[C@H]1C[C@H](C=C1)[C@@H]3C2=O                                                                                                                                                                                                                                                                                                                                                         :      4.6916:      3.2100:      1.3956:      1.8144:      7.1103:     NO      : 113-48-4
+:OC(c1ccc(Cl)cc1)(c2ccc(Cl)cc2)C(Cl)(Cl)Cl                                                                                                                                                                                                                                                                                                                                                                     :     17.5432:      3.4800:      3.7884:     -0.3084:      0.1087:     YES     : 115-32-2
+:CC(C)(\C=N\OC(=O)NC)SC                                                                                                                                                                                                                                                                                                                                                                                        :      3.2113:      2.5300:      1.1200:      1.4100:      3.0737:     YES     : 116-06-3
+:O=C(OC)CSc3cc(/N=C1/SC(=O)N2CCCCN12)c(F)cc3Cl                                                                                                                                                                                                                                                                                                                                                                 :     10.2594:      3.9700:      2.4323:      1.5377:      7.2010:     NO      : 117337-19-6
+:CC(C)Cc1c(c(nc(C(F)F)c1C(=O)OC)C(F)(F)F)C2=NCCS2                                                                                                                                                                                                                                                                                                                                                              :     11.0354:      2.0700:      2.5768:     -0.5068:      2.1531:     YES     : 117718-60-2
+:Clc2c(C(=O)NCc1ccc(cc1)C(C)(C)C)n(C)nc2CC                                                                                                                                                                                                                                                                                                                                                                     :     13.3454:      4.2700:      3.0068:      1.2632:      0.1270:     YES     : 119168-77-3
+:FC(F)(F)S(=O)c1c(N)n(nc1C#N)c2c(Cl)cc(cc2Cl)C(F)(F)F                                                                                                                                                                                                                                                                                                                                                          :     23.5527:      3.2500:      4.9073:     -1.6573:      2.2165:     YES     : 120068-37-3
+:CC(C)(C)c1ccc(cc1)CCOc3ncnc2ccccc23                                                                                                                                                                                                                                                                                                                                                                           :     12.0357:      4.4300:      2.7630:      1.6670:      2.1376:     YES     : 120928-09-8
+:CN1CCCC1                                                                                                                                                                                                                                                                                                                                                                                                      :      0.5977:     -1.5500:      0.6334:     -2.1834:      0.0345:     YES     : 120-94-5
+:Cc2cc(nc(Nc1ccccc1)n2)C3CC3                                                                                                                                                                                                                                                                                                                                                                                   :     10.2978:      1.9700:      2.4394:     -0.4694:      0.1516:     YES     : 121552-61-2
+:CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC                                                                                                                                                                                                                                                                                                                                                                              :      8.5726:      3.2900:      2.1182:      1.1718:      3.0613:     YES     : 121-75-5
+:CCOCn1c(c(C#N)c(Br)c1C(F)(F)F)c2ccc(Cl)cc2                                                                                                                                                                                                                                                                                                                                                                    :     18.3055:      4.7400:      3.9303:      0.8097:      4.1494:     YES     : 122453-73-0
+:Brc1c(C#N)c(nc1C(F)(F)F)c2ccc(Cl)cc2                                                                                                                                                                                                                                                                                                                                                                          :     19.4114:      5.4300:      4.1362:      1.2938:      2.1475:     YES     : 122454-29-9
+:O=[N+]([O-])C(CO)(CO)CO                                                                                                                                                                                                                                                                                                                                                                                       :      2.0365:     -0.4400:      0.9013:     -1.3413:      2.0190:     YES     : 126-11-4
+:O=C(OC)\C(=C\OC)c3ccccc3Oc2cc(Oc1ccccc1C#N)ncn2                                                                                                                                                                                                                                                                                                                                                               :     18.6627:      2.9300:      3.9968:     -1.0668:      3.2501:     YES     : 131860-33-8
+:O=C(O)c1ccccc1C(=O)Nc3cccc2ccccc23                                                                                                                                                                                                                                                                                                                                                                            :      8.6141:      0.5800:      2.1259:     -1.5459:      1.1361:     YES     : 132-66-1
+:Cc1cccc(c1)C(=O)N(CC)CC                                                                                                                                                                                                                                                                                                                                                                                       :      5.7371:      0.4300:      1.5903:     -1.1603:      0.0573:     YES     : 134-62-3
+:[O-][N+](=O)/N=C2\NCCN2Cc1cnc(Cl)cc1                                                                                                                                                                                                                                                                                                                                                                          :      4.2354:      0.0500:      1.3107:     -1.2607:      6.1136:     NO      : 138261-41-3
+:CC1=CCC(CC1)C(C)=C                                                                                                                                                                                                                                                                                                                                                                                            :      3.9238:      0.2300:      1.2527:     -1.0227:      1.0536:     YES     : 138-86-3
+:O=C(c2cnoc2C1CC1)c3ccc(cc3S(C)(=O)=O)C(F)(F)F                                                                                                                                                                                                                                                                                                                                                                 :     11.9763:      0.3500:      2.7519:     -2.4019:      4.1921:     YES     : 141112-29-0
+:O=C(OC)/C(=N\OC)c2ccccc2COc1ccccc1C                                                                                                                                                                                                                                                                                                                                                                           :     11.6447:      3.2200:      2.6902:      0.5298:      2.1300:     YES     : 143390-89-0
+:COc1nc(NC(C)C)nc(NC(C)C)n1                                                                                                                                                                                                                                                                                                                                                                                    :      4.4746:      1.0500:      1.3552:     -0.3052:      0.0997:     YES     : 1610-18-0
+:O=S3CCON=C3c1cc2ccccc2s1                                                                                                                                                                                                                                                                                                                                                                                      :      9.3488:      3.7600:      2.2627:      1.4973:      5.1107:     YES     : 163269-30-5
+:O=C(OC)N(OC)c3ccccc3COc1ccn(n1)c2ccc(Cl)cc2                                                                                                                                                                                                                                                                                                                                                                   :     14.3478:      4.8000:      3.1935:      1.6065:      0.1948:     YES     : 175013-18-0
+:Cl\C(Cl)=C\COc2cc(Cl)c(OCCCOc1ccc(cn1)C(F)(F)F)c(Cl)c2                                                                                                                                                                                                                                                                                                                                                        :     16.7155:      2.9900:      3.6343:     -0.6443:      1.1902:     YES     : 179101-81-6
+:O=C(OCC)COc1cc(c(F)cc1Cl)N2N=CC(=C(C)C2=O)C(F)(F)F                                                                                                                                                                                                                                                                                                                                                            :     12.4283:      2.0400:      2.8361:     -0.7961:      3.1384:     YES     : 188489-07-8
+:CC(C)N(C(=O)CCl)c1ccccc1                                                                                                                                                                                                                                                                                                                                                                                      :      6.8665:      3.1000:      1.8006:      1.2994:      0.0609:     YES     : 1918-16-7
+:ClC(Cl)(Cl)c1cccc(Cl)n1                                                                                                                                                                                                                                                                                                                                                                                       :     11.1575:      1.7600:      2.5995:     -0.8395:      0.0717:     YES     : 1929-82-4
+:O=C2CC(OC(=O)C1C(/C=C(\C)C)C1(C)C)C(C)=C2CC#C                                                                                                                                                                                                                                                                                                                                                                 :     14.0752:      4.4000:      3.1427:      1.2573:      1.1729:     YES     : 23031-36-9
+:Clc1cc(cc(Cl)c1)C(=O)NC(C)(C)C#C                                                                                                                                                                                                                                                                                                                                                                              :     11.6809:      1.3800:      2.6969:     -1.3169:      0.0938:     YES     : 23950-58-5
+:Clc1cc(OCC(=O)OCCCCCC(C)C)c(Cl)cc1Cl                                                                                                                                                                                                                                                                                                                                                                          :      9.7657:      1.3400:      2.3403:     -1.0003:      0.0717:     YES     : 25168-15-4
+:CS(=O)(=O)Oc1cc2c(cc1)OC(OCC)C2(C)C                                                                                                                                                                                                                                                                                                                                                                           :      9.7856:      1.4000:      2.3441:     -0.9441:      0.0931:     YES     : 26225-79-6
+:COc1cc(Cl)c(cc1Cl)OC                                                                                                                                                                                                                                                                                                                                                                                          :      9.6520:      1.7500:      2.3192:     -0.5692:      0.0503:     YES     : 2675-77-6
+:CC(C)(C)CC(=O)OC2=C(C(=O)OC12CCCC1)c3c(C)cc(C)cc3C                                                                                                                                                                                                                                                                                                                                                            :     10.7026:      4.3400:      2.5148:      1.8252:      2.1593:     YES     : 283594-90-1
+:ClC(Cl)C(Cl)(Cl)SN1C(=O)[C@H]2CC=CC[C@H]2C1=O                                                                                                                                                                                                                                                                                                                                                                 :     13.4314:      2.8400:      3.0229:     -0.1829:      4.1170:     YES     : 2939-80-2
+:Clc1ccc(NC(=O)N(C)C)cc1Cl                                                                                                                                                                                                                                                                                                                                                                                     :      3.8564:      2.0800:      1.2401:      0.8399:      0.0621:     YES     : 330-54-1
+:Clc1ccc(NC(=O)N(C)OC)cc1Cl                                                                                                                                                                                                                                                                                                                                                                                    :      3.3300:      1.9100:      1.1421:      0.7679:      0.0631:     YES     : 330-55-2
+:[O-][N+](=O)c1cc(cc([N+]([O-])=O)c1N(CCCl)CCC)C(F)(F)F                                                                                                                                                                                                                                                                                                                                                        :     11.3185:      4.4700:      2.6295:      1.8405:      4.0974:     YES     : 33245-39-5
+:Clc1ccc(cc1)C(OCC#C)C(=O)NCCc2ccc(OCC#C)c(OC)c2                                                                                                                                                                                                                                                                                                                                                               :     19.0850:      1.9700:      4.0755:     -2.1055:      0.1600:     YES     : 374726-62-2
+:ClC(Cl)C(=O)N(CC=C)CC=C                                                                                                                                                                                                                                                                                                                                                                                       :      5.7028:      0.1700:      1.5839:     -1.4139:      0.0663:     YES     : 37764-25-3
+:C/C(C)=C/C3C(C(=O)OC(C#N)c2cccc(Oc1ccccc1)c2)C3(C)C                                                                                                                                                                                                                                                                                                                                                           :     28.8200:      6.0100:      5.8880:      0.1220:      0.2149:     YES     : 39515-40-7
+:CC(C)n1nc(OP(=S)(OC)OC)nc1Cl                                                                                                                                                                                                                                                                                                                                                                                  :      9.7096:      4.1800:      2.3299:      1.8501:      3.0947:     YES     : 42509-83-1
+:Clc1ccc(cc1)C(C(C)C)C(=O)OC(C#N)c3cccc(Oc2ccccc2)c3                                                                                                                                                                                                                                                                                                                                                           :     20.2050:      6.2100:      4.2840:      1.9260:      0.1962:     YES     : 51630-58-1
+:CC(C)CCCCCCCCCCCCCCCOCCOCCO                                                                                                                                                                                                                                                                                                                                                                                   :      5.3159:      0.5600:      1.5119:     -0.9519:      0.0480:     YES     : 52292-17-8
+:Cl\C(Cl)=C/C3C(C(=O)OC(C#N)c2cccc(Oc1ccccc1)c2)C3(C)C                                                                                                                                                                                                                                                                                                                                                         :     25.8491:      5.6700:      5.3348:      0.3352:      1.2181:     YES     : 52315-07-8
+:O=C(Nc1ccccc1)C=2SCCOC=2C                                                                                                                                                                                                                                                                                                                                                                                     :      5.3253:      2.0700:      1.5136:      0.5564:      3.0812:     YES     : 5234-68-4
+:Br\C(Br)=C/C3C(C(=O)OC(C#N)c2cccc(Oc1ccccc1)c2)C3(C)C                                                                                                                                                                                                                                                                                                                                                         :     29.2225:      5.7400:      5.9629:     -0.2229:      5.2085:     YES     : 52918-63-5
+:CC(=O)OCCCCCC\C=C/CC\C=C\CCCC                                                                                                                                                                                                                                                                                                                                                                                 :      9.3107:      0.4700:      2.2557:     -1.7857:      0.1241:     YES     : 53042-79-8
+:Cc2cc(C)nc(Nc1ccccc1)n2                                                                                                                                                                                                                                                                                                                                                                                       :      7.1688:      1.2900:      1.8568:     -0.5668:      0.1034:     YES     : 53112-28-0
+:BrCC(=O)OCc1ccccc1                                                                                                                                                                                                                                                                                                                                                                                            :      7.6226:      3.2600:      1.9414:      1.3186:      2.0365:     YES     : 5437-45-6
+:CC(C)(C)[C@H](O)[C@H](Oc1ccc(cc1)c2ccccc2)n3cncn3                                                                                                                                                                                                                                                                                                                                                             :     14.3100:      2.1900:      3.1864:     -0.9964:      4.1547:     YES     : 55179-31-2
+:CCOc2nc(nc(NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC)n2)NC                                                                                                                                                                                                                                                                                                                                                              :      8.7567:      3.9500:      2.1525:      1.7975:      1.1819:     YES     : 55283-68-6
+:C\N=C=S                                                                                                                                                                                                                                                                                                                                                                                                       :      4.1101:      3.1500:      1.2874:      1.8626:      1.0418:     YES     : 556-61-6
+:CCOP(=S)(OCC)Oc1ccc2c(c1)OC(=O)C(Cl)=C2C                                                                                                                                                                                                                                                                                                                                                                      :     12.3447:      1.7900:      2.8205:     -1.0305:      3.1018:     YES     : 56-72-4
+:C[C@@H](N(C(=O)COC)c1c(C)cccc1C)C(=O)OC                                                                                                                                                                                                                                                                                                                                                                       :      6.6339:      0.3300:      1.7573:     -1.4273:      1.0731:     YES     : 57837-19-1
+:O=C1NC(C)=C(Cl)C(=O)N1C(C)(C)C                                                                                                                                                                                                                                                                                                                                                                                :      6.0567:      0.6700:      1.6498:     -0.9798:      0.0834:     YES     : 5902-51-2
+:Clc1nc(NCC)nc(NC(C)(C)C)n1                                                                                                                                                                                                                                                                                                                                                                                    :      2.7323:      1.8300:      1.0309:      0.7991:      0.0964:     YES     : 5915-41-3
+:O[C@@](c1ccccc1Cl)(c2cncnc2)c3ccc(Cl)cc3                                                                                                                                                                                                                                                                                                                                                                      :     14.9265:      2.0300:      3.3012:     -1.2712:      1.1682:     YES     : 60168-88-9
+:Clc2cccc(F)c2CN(CC)c1c(cc(cc1[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O                                                                                                                                                                                                                                                                                                                                               :     10.2867:      4.2400:      2.4374:      1.8026:      4.1303:     YES     : 62924-70-3
+:ClC=1SN(CCCCCCCC)C(=O)C=1Cl                                                                                                                                                                                                                                                                                                                                                                                   :      8.6076:      5.0200:      2.1247:      2.8953:      4.0655:     YES     : 64359-81-5
+:O=Cc1ccccc1C=O                                                                                                                                                                                                                                                                                                                                                                                                :      6.1286:      3.2700:      1.6632:      1.6068:      0.0494:     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                                                                                                                                                                                                                                                                                                                                  :     29.1737:      5.6200:      5.9538:     -0.3338:     15.1636:     NO      : 66841-25-6
+:Cl\C(Cl)=C/C3C(C(=O)OC(C#N)c2ccc(F)c(Oc1ccccc1)c2)C3(C)C                                                                                                                                                                                                                                                                                                                                                      :     26.4725:      6.1600:      5.4509:      0.7091:      1.2285:     YES     : 68359-37-5
+:O=S(=O)(NCCSP(=S)(OC(C)C)OC(C)C)c1ccccc1                                                                                                                                                                                                                                                                                                                                                                      :     14.2476:      2.5600:      3.1748:     -0.6148:      3.0975:     YES     : 741-58-2
+:O=C(OCC)C(C)Oc1ccc(cc1)Oc2cnc3cc(Cl)ccc3n2                                                                                                                                                                                                                                                                                                                                                                    :     11.4427:      2.6300:      2.6526:     -0.0226:      1.1779:     YES     : 76578-14-8
+:OC(Cn1cncn1)(c2ccccc2F)c3ccc(F)cc3                                                                                                                                                                                                                                                                                                                                                                            :      7.4737:      0.6900:      1.9136:     -1.2236:      2.1698:     YES     : 76674-21-0
+:OC(C(Cc1ccc(Cl)cc1)n2cncn2)C(C)(C)C                                                                                                                                                                                                                                                                                                                                                                           :      9.1540:      1.0200:      2.2265:     -1.2065:      0.1309:     YES     : 76738-62-0
+:C[C@@]1(N=C(NC1=O)c2ncc(CC)cc2C(=O)O)C(C)C                                                                                                                                                                                                                                                                                                                                                                    :      1.6566:     -0.0800:      0.8306:     -0.9106:      2.1251:     YES     : 81335-77-5
+:Clc3ccc(/N=C(/SCc1ccc(Cl)cc1)Cn2cncn2)c(Cl)c3                                                                                                                                                                                                                                                                                                                                                                 :     10.4685:      1.3800:      2.4712:     -1.0912:      3.2498:     YES     : 87392-12-9
+:ClN1C(=O)N(Cl)C(=O)N(Cl)C1=O                                                                                                                                                                                                                                                                                                                                                                                  :      3.4946:      2.8000:      1.1728:      1.6272:      2.0847:     YES     : 87-90-1
+:OC(Cn1cncn1)(C(C)C2CC2)c3ccc(Cl)cc3                                                                                                                                                                                                                                                                                                                                                                           :      8.2815:      1.1900:      2.0640:     -0.8740:      1.1614:     YES     : 94361-06-5
+:Clc1cc(C)c(OCC(=O)O)cc1                                                                                                                                                                                                                                                                                                                                                                                       :      4.3015:      0.3500:      1.3230:     -0.9730:      0.0445:     YES     : 94-74-6
+:O=C1SC(=NN1CSP(=S)(OC)OC)OC                                                                                                                                                                                                                                                                                                                                                                                   :      8.7726:      4.4800:      2.1555:      2.3245:      5.0949:     YES     : 950-37-8
-:ClC(Cl)(Cl)[N+]([O-])=O                                                                                                                                                                                                                                                                                                                                                                                       :      6.6167:      4.5000:      1.7541:      2.7459:      2.0338:     YES     : 76-06-2
-:O=C1c2ccccc2SN1CCCC                                                                                                                                                                                                                                                                                                                                                                                           :      7.3445:      3.0900:      1.8896:      1.2004:      2.0747:     YES     : 4299-07-4
-:ClNc1nc(NCl)nc(NCl)n1                                                                                                                                                                                                                                                                                                                                                                                         :      4.5932:      2.0600:      1.3773:      0.6827:      3.0959:     YES     : 7673-09-8
-:Clc3cc(ccc3NC(C(=O)OC(C#N)c2cccc(Oc1ccccc1)c2)C(C)C)C(F)(F)F                                                                                                                                                                                                                                                                                                                                                  :     20.0478:      5.7400:      4.2547:      1.4853:      1.2247:     YES     : 102851-06-9
-:O=C(OCc2cc(Cc1ccccc1)oc2)C3C(/C=C(\C)C)C3(C)C                                                                                                                                                                                                                                                                                                                                                                 :     16.2647:      5.6200:      3.5504:      2.0696:      4.1796:     YES     : 10453-86-8
-:Brc1ccc(cc1)c2ccc(cc2)C4Cc3ccccc3C(C4)C=5C(=O)c6ccccc6SC=5O                                                                                                                                                                                                                                                                                                                                                   :     23.3113:      4.0200:      4.8623:     -0.8423:     20.1897:     NO      : 104653-34-1
-:Clc2ncc(CN1CCS\C1=N\C#N)cc2                                                                                                                                                                                                                                                                                                                                                                                   :      7.4307:      0.9200:      1.9056:     -0.9856:      3.1626:     YES     : 111988-49-9
-:CC(=O)CCCCCCCCC                                                                                                                                                                                                                                                                                                                                                                                               :      2.8958:      1.7500:      1.0613:      0.6887:      0.0270:     YES     : 112-12-9
-:O=C1SSC(Cl)=C1Cl                                                                                                                                                                                                                                                                                                                                                                                              :      8.1342:      4.1300:      2.0366:      2.0934:      2.0635:     YES     : 1192-52-5
-:N#Cc2nc(Cl)c(c1ccc(C)cc1)n2S(=O)(=O)N(C)C                                                                                                                                                                                                                                                                                                                                                                     :     15.6993:      4.9900:      3.4451:      1.5449:      1.1654:     YES     : 120116-88-3
-:Clc1cc(Cl)ccc1OC(C)C(=O)O                                                                                                                                                                                                                                                                                                                                                                                     :      5.6921:      2.6700:      1.5819:      1.0881:      1.0499:     YES     : 120-36-5
-:CC2(OC(=O)N(Nc1ccccc1)C2=O)c4ccc(Oc3ccccc3)cc4                                                                                                                                                                                                                                                                                                                                                                :     10.5382:      4.4900:      2.4842:      2.0058:      6.1703:     NO      : 131807-57-3
-:O=C(OCC=C)C(C)(C)OC(=O)c1cc(ccc1Cl)N2C(=O)C=C(N(C)C2=O)C(F)(F)F                                                                                                                                                                                                                                                                                                                                               :     12.6482:      2.0900:      2.8770:     -0.7870:      2.1536:     YES     : 134605-64-4
-:O=C(SC)c1cccc2nnsc12                                                                                                                                                                                                                                                                                                                                                                                          :      4.1392:      2.3800:      1.2928:      1.0872:      5.0729:     YES     : 135158-54-2
-:O=C(OCCC)c1cnc(cc1)C(=O)OCCC                                                                                                                                                                                                                                                                                                                                                                                  :      5.6988:      2.4000:      1.5832:      0.8168:      0.0732:     YES     : 136-45-8
-:n1c3ccccc3nc1c2cscn2                                                                                                                                                                                                                                                                                                                                                                                          :      2.8929:      2.5600:      1.0608:      1.4992:      4.1268:     YES     : 148-79-8
-:Clc1cc(cc(Cl)c1C)C(=O)NC(C)(CC)C(=O)CCl                                                                                                                                                                                                                                                                                                                                                                       :      9.5620:      3.3300:      2.3024:      1.0276:      0.0917:     YES     : 156052-68-5
-:O=C1N(Cl)C(=O)N(Br)C1(C)C                                                                                                                                                                                                                                                                                                                                                                                     :      5.0552:      2.5100:      1.4633:      1.0467:      3.0740:     YES     : 16079-88-2
-:CCOC(=O)C=1CC(ON=1)(c2ccccc2)c3ccccc3                                                                                                                                                                                                                                                                                                                                                                         :     10.3101:      2.9400:      2.4417:      0.4983:      3.1495:     YES     : 163520-33-0
-:S=C3N=CNN3CC(O)(Cc1ccccc1Cl)C2(Cl)CC2                                                                                                                                                                                                                                                                                                                                                                         :     15.0973:      2.2700:      3.3330:     -1.0630:      3.1363:     YES     : 178928-70-6
-:Clc1c(C(=O)OC)c(Cl)c(Cl)c(C(=O)OC)c1Cl                                                                                                                                                                                                                                                                                                                                                                        :     11.1183:      1.7000:      2.5922:     -0.8922:      0.0762:     YES     : 1861-32-1
-:O=S(N)(=O)c1cc(c(c(c1)[N+]([O-])=O)N(CCC)CCC)[N+]([O-])=O                                                                                                                                                                                                                                                                                                                                                     :     12.2323:      2.0300:      2.7996:     -0.7696:      4.0993:     YES     : 19044-88-3
-:Clc1cc(Cl)ccc1OCC(=O)OCC(CC)CCCC                                                                                                                                                                                                                                                                                                                                                                              :      7.4448:      0.5400:      1.9082:     -1.3682:      1.0638:     YES     : 1928-43-4
-:Cc1ccc(cc1)S(=O)(=O)C(I)I                                                                                                                                                                                                                                                                                                                                                                                     :      9.1642:      3.5100:      2.2284:      1.2816:      5.0584:     YES     : 20018-09-1
-:O=C(OCC)OC2=C(C(=O)NC12CCC(CC1)OC)c3cc(C)ccc3C                                                                                                                                                                                                                                                                                                                                                                :      6.6714:      2.1700:      1.7643:      0.4057:      2.1619:     YES     : 203313-25-1
-:O=C1C(=NN=C(SC)N1N)C(C)(C)C                                                                                                                                                                                                                                                                                                                                                                                   :      6.3872:      0.4500:      1.7113:     -1.2613:      1.1048:     YES     : 21087-64-9
-:O=C(SCC)N1CCCCCC1                                                                                                                                                                                                                                                                                                                                                                                             :      4.5701:      0.9700:      1.3730:     -0.4030:      0.0677:     YES     : 2212-67-1
-:[O-][N+](=O)C(CC)CN1CCOCC1                                                                                                                                                                                                                                                                                                                                                                                    :      2.1424:      2.4000:      0.9210:      1.4790:      2.0495:     YES     : 2224-44-4
-:ClC1(C(Cl)=C(Cl)C(Cl)=C1Cl)C2(Cl)C(Cl)=C(Cl)C(Cl)=C2Cl                                                                                                                                                                                                                                                                                                                                                        :     20.3073:      3.9800:      4.3030:     -0.3230:      1.1585:     YES     : 2227-17-0
-:Cc1nc(nc(OC(=O)N(C)C)c1C)N(C)C                                                                                                                                                                                                                                                                                                                                                                                :      5.2907:      0.4800:      1.5072:     -1.0272:      0.1043:     YES     : 23103-98-2
-:C\C=C\C2C(C(=O)OCc1c(F)c(F)c(COC)c(F)c1F)C2(C)C                                                                                                                                                                                                                                                                                                                                                               :     11.8719:      5.4800:      2.7325:      2.7475:      1.1539:     YES     : 240494-70-6
-:Clc1cc(Cl)ccc1OCC(=O)OCCCCCC(C)C                                                                                                                                                                                                                                                                                                                                                                              :      7.4448:      1.1800:      1.9082:     -0.7282:      1.0638:     YES     : 25168-26-7
-:O=C1c2ccccc2SN1C                                                                                                                                                                                                                                                                                                                                                                                              :      6.6310:      2.8400:      1.7567:      1.0833:      2.0686:     YES     : 2527-66-4
-:O=C(OC)C3(O)c1ccccc1c2ccc(Cl)cc23                                                                                                                                                                                                                                                                                                                                                                             :     10.8777:      1.9900:      2.5474:     -0.5574:      1.1065:     YES     : 2536-31-4
-:O=C1C=CSN1CCCCCCCC                                                                                                                                                                                                                                                                                                                                                                                            :      5.9345:      3.5100:      1.6271:      1.8829:      1.0786:     YES     : 26530-20-1
-:CSc2nc(NC1CC1)nc(NC(C)(C)C)n2                                                                                                                                                                                                                                                                                                                                                                                 :      2.3030:      2.4800:      0.9509:      1.5291:      1.1448:     YES     : 28159-98-0
-:O=C(OCc2cc(Cc1ccccc1)oc2)[C@@H]3[C@@H](/C=C(\C)C)C3(C)C                                                                                                                                                                                                                                                                                                                                                       :     15.5473:      5.7400:      3.4168:      2.3232:      6.1698:     NO      : 28434-01-7
-:Clc1cc(Cl)c(Cl)nc1OP(=S)(OCC)OCC                                                                                                                                                                                                                                                                                                                                                                              :     11.8659:      4.1100:      2.7314:      1.3786:      4.0854:     YES     : 2921-88-2
-:CCSCCSP(=S)(OCC)OCC                                                                                                                                                                                                                                                                                                                                                                                           :      7.2476:      1.9600:      1.8715:      0.0885:      3.0578:     YES     : 298-04-4
-:O=C(C)NP(=O)(OC)SC                                                                                                                                                                                                                                                                                                                                                                                            :      3.3898:     -0.6000:      1.1533:     -1.7533:      3.0428:     YES     : 30560-19-1
-:CCCOP(=S)(OP(=S)(OCCC)OCCC)OCCC                                                                                                                                                                                                                                                                                                                                                                               :      9.4949:      3.5700:      2.2899:      1.2801:      6.0612:     NO      : 3244-90-4
-:COP(=S)(OC)Oc1ccc(cc1)Sc2ccc(cc2)OP(=S)(OC)OC                                                                                                                                                                                                                                                                                                                                                                 :     19.2360:      1.6900:      4.1036:     -2.4136:      7.1230:     NO      : 3383-96-8
-:Clc2ccc(NC(=O)NC(=O)c1c(F)cccc1F)cc2                                                                                                                                                                                                                                                                                                                                                                          :      4.8472:      0.3500:      1.4246:     -1.0746:      1.1025:     YES     : 35367-38-5
-:Brc1cc(cc(Br)c1OC(=O)CCC)C#N                                                                                                                                                                                                                                                                                                                                                                                  :     17.4003:      4.0800:      3.7618:      0.3182:      6.0719:     NO      : 3861-41-4
-:Brc1cc(Cl)c(OP(=O)(OCC)SCCC)cc1                                                                                                                                                                                                                                                                                                                                                                               :     11.7787:      4.1700:      2.7151:      1.4549:      5.0647:     YES     : 41198-08-7
-:O=C1OCC(CC)O1                                                                                                                                                                                                                                                                                                                                                                                                 :      1.1763:     -0.6000:      0.7411:     -1.3411:      2.0293:     YES     : 4437-85-8
-:OC3C(C)=CC4C(=O)OC1CC(OC2(C1)CCC(C)C(CC)O2)CC=C(C)CC(C)C=CC=C5COC3C45O                                                                                                                                                                                                                                                                                                                                        :     14.4615:      5.0800:      3.2146:      1.8654:     12.2031:     NO      : 51596-11-3
-:S=C1SCN(C)CN1C                                                                                                                                                                                                                                                                                                                                                                                                :      3.6308:      1.0000:      1.1981:     -0.1981:      1.0642:     YES     : 533-74-4
-:O=C(NCCCC)OCC#CI                                                                                                                                                                                                                                                                                                                                                                                              :      5.4794:      3.5900:      1.5423:      2.0477:      2.0574:     YES     : 55406-53-6
-:Clc1cc(Cl)c(Cl)nc1OP(=S)(OC)OC                                                                                                                                                                                                                                                                                                                                                                                :     11.3902:      4.4100:      2.6428:      1.7672:      4.0813:     YES     : 5598-13-0
-:O=[N+]([O-])\C=C1\NCCCS1                                                                                                                                                                                                                                                                                                                                                                                      :      3.2627:      0.1400:      1.1296:     -0.9896:      6.0644:     NO      : 58842-20-9
-:CN1C=C(C(=O)C(=C1)c2cc(ccc2)C(F)(F)F)c3ccccc3                                                                                                                                                                                                                                                                                                                                                                 :     12.3425:      1.8100:      2.8201:     -1.0101:      0.1921:     YES     : 59756-60-4
-:COP(=O)(OC)O\C=C(\Cl)Cl                                                                                                                                                                                                                                                                                                                                                                                       :      3.5481:      3.3400:      1.1827:      2.1573:      6.0538:     NO      : 62-73-7
-:Cl\C(=C/C3C(C(=O)OC(C#N)c2cccc(Oc1ccccc1)c2)C3(C)C)C(F)(F)F                                                                                                                                                                                                                                                                                                                                                   :     25.7072:      5.9200:      5.3084:      0.6116:      1.2372:     YES     : 68085-85-8
-:Clc2cc(NC(=O)Nc1ccccc1)ccn2                                                                                                                                                                                                                                                                                                                                                                                   :      0.6958:      1.4300:      0.6517:      0.7783:      0.1004:     YES     : 68157-60-8
-:Clc3cc(ccc3NC(C(=O)OC(C#N)c2cccc(Oc1ccccc1)c2)C(C)C)C(F)(F)F                                                                                                                                                                                                                                                                                                                                                  :     20.0478:      5.2400:      4.2547:      0.9853:      1.2247:     YES     : 69409-94-5
-:Br/C(=C/c1ccccc1)[N+]([O-])=O                                                                                                                                                                                                                                                                                                                                                                                 :     13.7039:      3.9300:      3.0736:      0.8564:      5.0618:     YES     : 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~:     20.2641:      5.3800:      4.2950:      1.0850:     98.3636:     NO      : 71751-41-2
-:O=C2CN(CC#C)C(=O)N2COC(=O)C1C(/C=C(\C)C)C1(C)C                                                                                                                                                                                                                                                                                                                                                                :     10.8975:      3.9000:      2.5511:      1.3489:      2.1782:     YES     : 72963-72-5
-:CCC\C(NOCC)=C1/C(=O)CC(CC(C)SCC)CC1=O                                                                                                                                                                                                                                                                                                                                                                         :      9.9807:      0.2800:      2.3804:     -2.1004:      3.1181:     YES     : 74051-80-2
-:C\C(C)=C/C3C(C(=O)OCN2C(=O)C=1CCCCC=1C2=O)C3(C)C                                                                                                                                                                                                                                                                                                                                                              :     11.9221:      4.9500:      2.7418:      2.2082:      4.1762:     YES     : 7696-12-0
-:CCOc1ccc(cc1)C(C)(C)COCc3cc(Oc2ccccc2)ccc3                                                                                                                                                                                                                                                                                                                                                                    :     17.7535:      5.0600:      3.8276:      1.2324:      0.1590:     YES     : 80844-07-1
-:C=C(C)[C@@H]2Oc3ccc1C(=O)[C@H]4c5cc(OC)c(OC)cc5OC[C@H]4Oc1c3C2                                                                                                                                                                                                                                                                                                                                                :     13.5607:      5.1500:      3.0469:      2.1031:     16.1564:     NO      : 83-79-4
-:Cc1cc(C)nn1CO                                                                                                                                                                                                                                                                                                                                                                                                 :      4.7463:      0.0100:      1.4058:     -1.3958:      1.0528:     YES     : 85264-33-1
-:O=C(Nc1nc(cc(OC(F)F)n1)OC(F)F)NS(=O)(=O)c2ccccc2C(=O)OC                                                                                                                                                                                                                                                                                                                                                       :      8.3646:      0.3500:      2.0795:     -1.7295:      1.1844:     YES     : 86209-51-0
-:O=C(O)Cc2cccc1ccccc12                                                                                                                                                                                                                                                                                                                                                                                         :      6.5865:      0.8200:      1.7484:     -0.9284:      1.0575:     YES     : 86-87-3
-:Clc1c(O)c(Cl)c(Cl)c(Cl)c1Cl                                                                                                                                                                                                                                                                                                                                                                                   :     10.5412:      3.5500:      2.4847:      1.0653:      0.0621:     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                                                                                                                                                                                                                                                                                                                                     :     22.4769:      6.2700:      4.7070:      1.5630:      5.2169:     YES     : 91465-08-6
-:CCOc1ccc2NC(C)(C)C=C(C)c2c1                                                                                                                                                                                                                                                                                                                                                                                   :      8.1082:      1.0800:      2.0318:     -0.9518:      1.0699:     YES     : 91-53-2
-:S=P(Sc1ccccc1)(CC)OCC                                                                                                                                                                                                                                                                                                                                                                                         :     10.0119:      3.6900:      2.3862:      1.3038:      4.0522:     YES     : 944-22-9
-:Clc1cc(Cl)ccc1OCC(=O)O                                                                                                                                                                                                                                                                                                                                                                                        :      4.9829:     -0.2100:      1.4499:     -1.6599:      1.0468:     YES     : 94-75-7
-:Clc1cc(Cl)ccc1OCC(=O)OCCCC                                                                                                                                                                                                                                                                                                                                                                                    :      6.0220:      2.8400:      1.6433:      1.1967:      1.0546:     YES     : 94-80-4
-:O=C(OCC)C1CC(=O)/C(C(=O)C1)=C(/O)C2CC2                                                                                                                                                                                                                                                                                                                                                                        :      4.7666:      0.5800:      1.4096:     -0.8296:      1.1351:     YES     : 95266-40-3
-:CC[C@H](C)SP(=O)(S[C@@H](C)CC)OCC                                                                                                                                                                                                                                                                                                                                                                             :      7.7535:      3.3100:      1.9657:      1.3443:      5.0454:     YES     : 95465-99-9
-:CC(C)(C)N2N=CC(SCc1ccc(cc1)C(C)(C)C)=C(Cl)C2=O                                                                                                                                                                                                                                                                                                                                                                :     14.0298:      5.2000:      3.1343:      2.0657:      3.1184:     YES     : 96489-71-3
-:FC(F)(F)c1nc(c(c(CC(C)C)c1C(=O)SC)C(=O)SC)C(F)F                                                                                                                                                                                                                                                                                                                                                               :     12.7227:      2.9400:      2.8909:      0.0491:      1.1434:     YES     : 97886-45-8
-:CC(CC)SP(=O)(OCC)N1CCSC1=O                                                                                                                                                                                                                                                                                                                                                                                    :      6.1989:      0.4100:      1.6763:     -1.2663:      4.0813:     YES     : 98886-44-3
#:CCC(=O)O                                                                                                                                                                                                                                                                                                                                                                                                      :      0.3788:      0.0400:      0.5927:     -0.5527:      0.0121:     YES     : 79-09-4
#:Clc1cc(Cl)ccc1OCC(=O)OC(C)C                                                                                                                                                                                                                                                                                                                                                                                   :      6.2556:      2.5800:      1.6868:      0.8932:      1.0536:     YES     : 94-11-1
#:Clc1cc(NC(=O)OC(C)C)ccc1                                                                                                                                                                                                                                                                                                                                                                                      :      3.2338:      1.5700:      1.1242:      0.4458:      0.0508:     YES     : 101-21-3
#:O=C(OCC#C)[C@@H](C)Oc1ccc(cc1)Oc2ncc(Cl)cc2F                                                                                                                                                                                                                                                                                                                                                                  :     15.3139:      2.9500:      3.3733:     -0.4233:      2.1416:     YES     : 105512-06-9
#:CC1OC(C)OC(C)OC(C)O1                                                                                                                                                                                                                                                                                                                                                                                          :      1.2866:      0.4100:      0.7617:     -0.3517:      2.0322:     YES     : 108-62-3
#:CC(C)(C)c1nc(SCC(=O)OCC)n(n1)C(=O)N(C)C                                                                                                                                                                                                                                                                                                                                                                       :     10.1063:      2.7700:      2.4038:      0.3662:      0.1260:     YES     : 112143-82-5
#:CC(C)Oc1ccccc1OC(=O)NC                                                                                                                                                                                                                                                                                                                                                                                        :      4.2451:      1.7500:      1.3125:      0.4375:      1.0509:     YES     : 114-26-1
#:Clc3ccc(CCC(Cn1cncn1)(C#N)c2ccccc2)cc3                                                                                                                                                                                                                                                                                                                                                                        :     13.6841:      2.3500:      3.0699:     -0.7199:      1.2053:     YES     : 114369-43-6
#:ClC2=C(Cl)C3(Cl)C1COS(=O)OCC1C2(Cl)C3(Cl)Cl                                                                                                                                                                                                                                                                                                                                                                   :     15.7908:      5.6900:      3.4621:      2.2279:      2.1739:     YES     : 115-29-7
#:O=C1N(Cl)C(=O)N(Cl)C1(C)C                                                                                                                                                                                                                                                                                                                                                                                     :      3.7926:      2.3400:      1.2283:      1.1117:      0.0813:     YES     : 118-52-5
#:Clc1ccc(cc1)Oc2ccc(c(Cl)c2)[C@@]4(Cn3ncnc3)OC[C@@H](C)O4                                                                                                                                                                                                                                                                                                                                                      :     12.0230:      2.5800:      2.7606:     -0.1806:     10.1647:     NO      : 119446-68-3
#:Oc2ccc(Cl)cc2Cc1ccccc1                                                                                                                                                                                                                                                                                                                                                                                        :     10.7510:      2.4800:      2.5238:     -0.0438:      0.0730:     YES     : 120-32-1
#:c1ccccc1Nc2ccccc2                                                                                                                                                                                                                                                                                                                                                                                             :      6.0554:      1.8900:      1.6496:      0.2404:      0.0611:     YES     : 122-39-4
#:Fc1ccc(cc1)Oc2ccnc3cc(Cl)cc(Cl)c23                                                                                                                                                                                                                                                                                                                                                                            :     13.3057:      3.0600:      2.9995:      0.0605:      2.1442:     YES     : 124495-18-7
#:Clc1ccc(cc1)CC3CCC(C(C)C)C3(O)Cn2cncn2                                                                                                                                                                                                                                                                                                                                                                        :      4.3622:      2.3400:      1.3343:      1.0057:      1.1610:     YES     : 125225-28-7
#:O=C(Nc1ccc(O)c(Cl)c1Cl)C2(C)CCCCC2                                                                                                                                                                                                                                                                                                                                                                            :      9.8178:      2.3500:      2.3501:     -0.0001:      0.0910:     YES     : 126833-17-8
#:O=C(OCC)C(Cl)Cc1cc(c(F)cc1Cl)N2N=C(C)N(C2=O)C(F)F                                                                                                                                                                                                                                                                                                                                                             :     10.9991:      2.4100:      2.5700:     -0.1600:      3.1351:     YES     : 128639-02-1
#:CCCSP(=O)(SCCC)OCC                                                                                                                                                                                                                                                                                                                                                                                            :      5.1475:      2.3200:      1.4805:      0.8395:      3.0459:     YES     : 13194-48-4
#:ClC(Cl)(Cl)SN2C(=O)c1ccccc1C2=O                                                                                                                                                                                                                                                                                                                                                                               :     12.3602:      4.3000:      2.8234:      1.4766:      3.0900:     YES     : 133-07-3
#:O=C(OCC)C2(C)CC(=NN2c1ccc(Cl)cc1Cl)C(=O)OCC                                                                                                                                                                                                                                                                                                                                                                   :     12.5165:      1.9500:      2.8525:     -0.9025:      2.1047:     YES     : 135590-91-9
#:O=C(Oc1cccc(c1)NC(=O)OC)Nc2cc(C)ccc2                                                                                                                                                                                                                                                                                                                                                                          :      6.5799:      2.3300:      1.7472:      0.5828:      0.1053:     YES     : 13684-63-4
#:O=C(COc1nnc(s1)C(F)(F)F)N(c2ccc(F)cc2)C(C)C                                                                                                                                                                                                                                                                                                                                                                   :      8.4932:      2.0200:      2.1034:     -0.0834:      4.1457:     YES     : 142459-58-3
#:COc1ccc(cc1NNC(=O)OC(C)C)c2ccccc2                                                                                                                                                                                                                                                                                                                                                                             :      9.8452:      2.6000:      2.3552:      0.2448:      1.0870:     YES     : 149877-41-8
#:CNC(=O)Oc1cccc2CC(C)(C)Oc12                                                                                                                                                                                                                                                                                                                                                                                   :      5.1974:      2.7200:      1.4898:      1.2302:      1.0658:     YES     : 1563-66-2
#:ClCC(=O)N(COC)c1c(cccc1CC)CC                                                                                                                                                                                                                                                                                                                                                                                  :      7.7617:      2.1800:      1.9672:      0.2128:      0.0748:     YES     : 15972-60-8
#:Cc1csc(C)c1N(C(C)COC)C(=O)CCl                                                                                                                                                                                                                                                                                                                                                                                 :      8.6760:      1.6400:      2.1375:     -0.4975:      3.0628:     YES     : 163515-14-8
#:ClCCP(=O)(O)O                                                                                                                                                                                                                                                                                                                                                                                                 :      1.3139:      0.0800:      0.7668:     -0.6868:      3.0213:     YES     : 16672-87-0
#:FC(F)(F)Oc1ccc(cc1)N(C(=O)OC)C(=O)N2N=C3c4ccc(Cl)cc4CC3(OC2)C(=O)OC                                                                                                                                                                                                                                                                                                                                           :     13.4096:      2.9100:      3.0188:     -0.1088:      9.2064:     NO      : 173584-44-6
#:O=C(Nc1ccsc1C(C)CC(C)C)c2cn(C)nc2C(F)(F)F                                                                                                                                                                                                                                                                                                                                                                     :     10.9739:      2.9700:      2.5653:      0.4047:      3.1433:     YES     : 183675-82-3
#:CC(C)N(CCC(=O)OCC)SN(C)C(=O)Oc1cccc2CC(C)(C)Oc12                                                                                                                                                                                                                                                                                                                                                              :     10.9637:      3.6200:      2.5634:      1.0566:      2.1130:     YES     : 1861-40-1
#:Clc1nc(NCC)nc(NC(C)C)n1                                                                                                                                                                                                                                                                                                                                                                                       :      1.6841:      1.6100:      0.8357:      0.7743:      0.0933:     YES     : 1912-24-9
#:O=C(SCCC)N(CCC)CCC                                                                                                                                                                                                                                                                                                                                                                                            :      3.8192:      1.7600:      1.2332:      0.5268:      0.0515:     YES     : 1929-77-7
#:O=C2OC(=NN2c1cc(OC(C)C)c(Cl)cc1Cl)C(C)(C)C                                                                                                                                                                                                                                                                                                                                                                    :     12.7278:      2.5200:      2.8919:     -0.3719:      3.0937:     YES     : 19666-30-9
#:O=C(Nc1cc(ccc1)C(F)(F)F)N(C)C                                                                                                                                                                                                                                                                                                                                                                                 :      3.8848:      0.9500:      1.2454:     -0.2954:      0.0904:     YES     : 2164-17-2
#:CNC(=O)Oc1cccc2OC(C)(C)Oc12                                                                                                                                                                                                                                                                                                                                                                                   :      4.6136:      2.1600:      1.3811:      0.7789:      2.0623:     YES     : 22781-23-3
#:Cl/C(Cl)=C(/Cl)CSC(=O)N(C(C)C)C(C)C                                                                                                                                                                                                                                                                                                                                                                           :      9.0047:      2.4000:      2.1987:      0.2013:      2.1037:     YES     : 2303-17-5
#:CCOP(=S)(OCC)SCN1c2ccc(Cl)cc2OC1=O                                                                                                                                                                                                                                                                                                                                                                            :     11.2712:      2.7700:      2.6207:      0.1493:      5.1039:     YES     : 2310-17-0
#:S=C(Nc1ccccc1NC(=S)NC(=O)OC)NC(=O)OC                                                                                                                                                                                                                                                                                                                                                                          :      6.2103:      1.4900:      1.6784:     -0.1884:      0.1076:     YES     : 23564-05-8
#:Clc2cccc(Cl)c2C(=O)NCc1ncc(cc1Cl)C(F)(F)F                                                                                                                                                                                                                                                                                                                                                                     :      9.9927:      3.0400:      2.3826:      0.6574:      0.1332:     YES     : 239110-15-7
#:ClC(Cl)(Cl)c1nc(OCC)sn1                                                                                                                                                                                                                                                                                                                                                                                       :      5.5339:      2.5100:      1.5525:      0.9575:      3.0702:     YES     : 2593-15-9
#:C/C(C)=C/C3C(C(=O)OCc2cccc(Oc1ccccc1)c2)C3(C)C                                                                                                                                                                                                                                                                                                                                                                :     23.8883:      4.3200:      4.9697:     -0.6497:      0.1802:     YES     : 26002-80-2
#:O=C2NSc1ccccc12                                                                                                                                                                                                                                                                                                                                                                                               :      5.7558:      1.9800:      1.5938:      0.3862:      4.0418:     YES     : 2634-33-5
#:CC2CCOB(OC(C)CCOB1OCCC(C)O1)O2                                                                                                                                                                                                                                                                                                                                                                                :      0.3509:      0.6100:      0.5875:      0.0225:      9.0449:     NO      : 2665-13-6
#:FC(F)(F)c1cc(ccc1)N2N=CC(NC)=C(Cl)C2=O                                                                                                                                                                                                                                                                                                                                                                        :      6.5664:      1.5700:      1.7447:     -0.1747:      4.1114:     YES     : 27314-13-2
#:O=C(Oc1cc(C)c(c(C)c1)N(C)C)NC                                                                                                                                                                                                                                                                                                                                                                                 :      5.9363:      1.2000:      1.6274:     -0.4274:      0.0745:     YES     : 315-18-4
#:Cc1cc(OP(=S)(OCC)OCC)nc(n1)C(C)C                                                                                                                                                                                                                                                                                                                                                                              :     11.6917:      2.8800:      2.6989:      0.1811:      3.0937:     YES     : 333-41-5
#:[O-][N+](=O)c1cc(cc([N+]([O-])=O)c1NC(C)CC)C(C)(C)C                                                                                                                                                                                                                                                                                                                                                           :     10.0007:      2.9000:      2.3841:      0.5159:      4.0646:     YES     : 33629-47-9
#:Clc2cc(Cl)ccc2Oc1ccc(Cl)cc1O                                                                                                                                                                                                                                                                                                                                                                                  :     10.4267:      3.0000:      2.4634:      0.5366:      2.0804:     YES     : 3380-34-5
#:[O-][N+](=O)c1cc(cc([N+]([O-])=O)c1N(CCC)CCC)C(C)C                                                                                                                                                                                                                                                                                                                                                            :      9.9628:      2.5900:      2.3771:      0.2129:      4.0687:     YES     : 33820-53-0
#:OCCSCCCCCCCC                                                                                                                                                                                                                                                                                                                                                                                                  :      2.7940:      1.8200:      1.0423:      0.7777:      0.0350:     YES     : 3547-33-9
#:CCOP(=S)(OCC)OP(=S)(OCC)OCC                                                                                                                                                                                                                                                                                                                                                                                   :      8.5435:      2.5100:      2.1128:      0.3972:      6.0530:     NO      : 3689-24-5
#:ClCC(=O)N(CC(=O)OCC)c1c(cccc1CC)CC                                                                                                                                                                                                                                                                                                                                                                            :      8.1774:      2.0400:      2.0446:     -0.0046:      0.0849:     YES     : 38727-55-8
#:O=C(Oc1c(cc(cc1[N+]([O-])=O)[N+]([O-])=O)C(C)CCCCCC)\C=C\C                                                                                                                                                                                                                                                                                                                                                    :     12.2585:      4.2000:      2.8045:      1.3955:      5.1173:     YES     : 39300-45-3
#:CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n2cncn2                                                                                                                                                                                                                                                                                                                                                                          :      7.8062:      1.8600:      1.9755:     -0.1155:      0.1309:     YES     : 43121-43-3
#:C/C(C)=C\CCC(\C)=C\CCC(\C)=C\CO                                                                                                                                                                                                                                                                                                                                                                               :     10.1587:      2.0900:      2.4135:     -0.3235:      2.1409:     YES     : 4602-84-0
#:Clc2cc(Cl)ccc2Oc1ccc(OC(C)C(=O)OC)cc1                                                                                                                                                                                                                                                                                                                                                                         :     10.4316:      2.2800:      2.4643:     -0.1843:      1.0901:     YES     : 51338-27-3
#:OC(C(Cl)(Cl)Cl)P(=O)(OC)OC                                                                                                                                                                                                                                                                                                                                                                                    :      5.8922:      2.1600:      1.6192:      0.5408:      3.0425:     YES     : 52-68-6
#:Cl\C=C/CCl                                                                                                                                                                                                                                                                                                                                                                                                    :      7.4513:      1.4500:      1.9095:     -0.4595:      1.0519:     YES     : 542-75-6
#:CC(C)(C)[C@@H](O)[C@H](Oc1ccc(Cl)cc1)n2cncn2                                                                                                                                                                                                                                                                                                                                                                  :      7.0738:      1.3200:      1.8392:     -0.5192:      2.1231:     YES     : 55219-65-3
#:S=P(SCSP(=S)(OCC)OCC)(OCC)OCC                                                                                                                                                                                                                                                                                                                                                                                 :     11.6583:      2.8900:      2.6927:      0.1973:      6.0730:     NO      : 563-12-2
#:N#C\C(=N\OC)C(=O)NC(=O)NCC                                                                                                                                                                                                                                                                                                                                                                                    :      4.8061:      0.5100:      1.4170:     -0.9070:      2.1059:     YES     : 57966-95-7
#:N#CSCSC#N                                                                                                                                                                                                                                                                                                                                                                                                     :     13.3674:      2.7300:      3.0109:     -0.2809:      0.0954:     YES     : 6317-18-6
#:Clc1cc(Cl)c(Cl)nc1OCC(=O)OCCOCCCC                                                                                                                                                                                                                                                                                                                                                                             :      9.2302:      2.7400:      2.2407:      0.4993:      1.0832:     YES     : 64700-56-7
#:CC(C)Oc1cccc(c1)NC(=O)c2ccccc2C(F)(F)F                                                                                                                                                                                                                                                                                                                                                                        :      8.7753:      1.7800:      2.1560:     -0.3760:      0.1121:     YES     : 66332-96-5
#:CC2CN(CC(C)Cc1ccc(cc1)C(C)(C)C)CC(C)O2                                                                                                                                                                                                                                                                                                                                                                        :      7.7525:      1.9400:      1.9655:     -0.0255:      1.0781:     YES     : 67564-91-4
#:C/C(C)=C\CCC(\C)=C\CCC(C)(O)C=C                                                                                                                                                                                                                                                                                                                                                                               :     10.3598:      2.0900:      2.4510:     -0.3610:      1.1151:     YES     : 7212-44-4
#:CCCN(CCC)C(=O)SCC                                                                                                                                                                                                                                                                                                                                                                                             :      2.4921:      0.9800:      0.9861:     -0.0061:      0.0439:     YES     : 759-94-4
#:CCC12COCN2COC1                                                                                                                                                                                                                                                                                                                                                                                                :      0.0459:     -0.1900:      0.5307:     -0.7207:      2.0446:     YES     : 7747-35-5
#:CCCCSP(=O)(SCCCC)SCCCC                                                                                                                                                                                                                                                                                                                                                                                        :      8.1473:      2.2700:      2.0390:      0.2310:      3.0663:     YES     : 78-48-8
#:[O-][N+](=O)c2cc(c(Cl)c(c2Nc1ncc(cc1Cl)C(F)(F)F)[N+]([O-])=O)C(F)(F)F                                                                                                                                                                                                                                                                                                                                         :     14.1719:      3.6300:      3.1607:      0.4693:      5.1606:     YES     : 79622-59-6
#:Clc1c(c(Cl)c(Cl)c(Cl)c1Cl)[N+]([O-])=O                                                                                                                                                                                                                                                                                                                                                                        :     13.3079:      2.9700:      2.9998:     -0.0298:      2.0695:     YES     : 82-68-8
#:O=C(OC)c1nc(nc(N)c1Cl)C2CC2                                                                                                                                                                                                                                                                                                                                                                                   :      6.7446:      1.2100:      1.7779:     -0.5679:      0.0987:     YES     : 858954-83-3
#:Clc1cc(Cl)ccc1O[C@H](C)C(=O)OCC(CC)CCCC                                                                                                                                                                                                                                                                                                                                                                       :      7.4463:      1.6400:      1.9085:     -0.2685:      2.0648:     YES     : 865363-39-9
#:Oc1cc(C)c(Cl)c(C)c1                                                                                                                                                                                                                                                                                                                                                                                           :      8.9215:      2.3100:      2.1832:      0.1268:      0.0455:     YES     : 88-04-0
#:Oc2ccccc2c1ccccc1                                                                                                                                                                                                                                                                                                                                                                                             :      7.8378:      1.6300:      1.9814:     -0.3514:      0.0593:     YES     : 90-43-7
#:O=C(Nc1nc(cc(Cl)n1)OC)NS(=O)(=O)c2ccccc2C(=O)OCC                                                                                                                                                                                                                                                                                                                                                              :      9.9998:      1.6900:      2.3839:     -0.6939:      1.1559:     YES     : 90982-32-4
#:c1cccc2ccccc12                                                                                                                                                                                                                                                                                                                                                                                                :      5.3874:      1.8100:      1.5252:      0.2848:      1.0412:     YES     : 91-20-3
#:CC(C)(C)c1ncc(OP(=S)(OCC)OC(C)C)cn1                                                                                                                                                                                                                                                                                                                                                                           :      8.3664:      2.1600:      2.0798:      0.0802:      3.0896:     YES     : 96182-53-5
