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



SMILES is used in the model

Data from SMILES-file (#TotalSet'.txt)
Threshold=5
The number of active SMILES attributes (ASA) =61

CORRELATION BALANCE is used

Sk are used
SSk are used


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

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

Defect of Split = 112.23

Intercept (c0) and slope (c1) calculated for each set individually:
Training set   : c0=   0.53628 c1=   0.11311
InvTraining set: c0=   0.70050 c1=   0.12544
Calibration set: c0=   0.61794 c1=   0.10615

Slope and intesept calculated with training set give the model:

Endpoint =   0.5362791 ( 0.0314356) +    0.1131105 ( 0.0018479) * 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
                                 :  0.3977:  0.4247:  0.7215
                                1:  0.0012:  0.0002:  0.0008
                                2:  0.0283:  0.0586:  0.0087
                                3:  0.0608:  0.0033:  0.0143
                                4:  0.0067:  0.0094:  0.0203
                                5:  0.0050:  0.0432:  0.0136
                                6:  0.0103:  0.0094:  0.0024
                                7:  0.0032:  0.0055:  0.0128
                                8:  0.0019:  0.0004:  0.0010
                                9:  0.0040:  0.0314:  0.0028
                               10:  0.0126:  0.0067:  0.0014
Rr2, i.e. average randomized R   :  0.0134:  0.0168:  0.0078
   CRp2=R*sqrt(R2-Rr2) [1]       :  0.3909:  0.4163:  0.7176:

 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          =    0.7215
r02         =    0.6621
rr02        =    0.7198
(r2-r02)/r2 =    0.0823 should be < 0.1 [1]
(r2-rr02)/r2=    0.0023 should be < 0.1 [1]
k           =    0.9683 should be 0.85 <  k < 1.15 [1]
kk          =    0.9801 should be 0.85 < kk < 1.15 [1]
Rm2(test)   =    0.5456 should be > 0.5 [2]

n           =      78
r2          =    0.7215
r02         =    0.7198
rr02        =    0.6621
(r2-r02)/r2 =    0.0023 should be < 0.1 [1]
(r2-rr02)/r2=    0.0823 should be < 0.1 [1]
k           =    0.9801 should be 0.85 <  k < 1.15 [1]
kk          =    0.9683 should be 0.85 < kk < 1.15 [1]
R*m2(test)  =    0.6919 should be > 0.5 [2]

Average Rm2 = 0.6188 should be larger 0.5 [3]
Delta Rm2 = 0.1463 should be lower 0.2 [3]
$$$
        :  n :  R2   :  CCC  :  IIC  :  CII  :  Q2   : CCCP  :  Q2F1 :  Q2F2 :  Q2F3 : <Rm2> :  RMSE  :    MAE :  F     
       A:  79: 0.3977: 0.5690: 0.6148: 0.7348: 0.3656: 0.0154:       :       :       :       :    1.34:    1.20:       51
       P:  77: 0.4247: 0.5503: 0.5460: 0.7444: 0.3908: 0.0242:       :       :       :       :    1.38:    1.23:       55
       C:  78: 0.7215: 0.8449: 0.7438: 0.8645: 0.6942: 0.6851: 0.7273: 0.7176: 0.8904: 0.6188:   0.582:   0.467:      197

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 ] =       5.3985
 AD = Applicability domain

 :SMILES                                                                                                                                                                                                                                                                                                                                                                                                        :   DCW(5,15):        Expr:        Calc:   Expr-Calc:DefectSMILES:     AD      : ID 
+:CN(C)C=O                                                                                                                                                                                                                                                                                                                                                                                                      :     -1.3469:     -1.9900:      0.3839:     -2.3739:      0.0196:     YES     : 68-12-2
+:Clc1cc(Cl)ccc1OCC(=O)OC(C)C                                                                                                                                                                                                                                                                                                                                                                                   :     11.5874:      2.5800:      1.8469:      0.7331:      1.0529:     YES     : 94-11-1
+:Cc1ccc2nc3SC(=O)Sc3nc2c1                                                                                                                                                                                                                                                                                                                                                                                      :     11.5582:      3.2600:      1.8436:      1.4164:      3.1086:     YES     : 2439-01-2
+:O=C4C=1CCCCC=1C(=O)N4c2cc3c(cc2F)OCC(=O)N3CC#C                                                                                                                                                                                                                                                                                                                                                                :     22.6316:      2.1900:      3.0961:     -0.9061:      8.1690:     NO      : 103361-09-7
+:O=S(=O)(NC(=O)Nc1nc(OC)cc(OC)n1)c2ncccc2C(F)(F)F                                                                                                                                                                                                                                                                                                                                                              :      9.7631:      0.5500:      1.6406:     -1.0906:      1.1459:     YES     : 104040-78-0
+:O=C(OC)Nc1nc2ccccc2n1                                                                                                                                                                                                                                                                                                                                                                                         :     -1.0652:      2.1600:      0.4158:      1.7442:      1.0611:     YES     : 10605-21-7
+:O=C(\C=C(/c1ccc(Cl)cc1)c2ccc(OC)c(OC)c2)N3CCOCC3                                                                                                                                                                                                                                                                                                                                                              :     23.3211:      1.8000:      3.1741:     -1.3741:      3.1512:     YES     : 110488-70-5
+:CCC(CCCC)CN2C(=O)[C@@H]3[C@H]1C[C@H](C=C1)[C@@H]3C2=O                                                                                                                                                                                                                                                                                                                                                         :     16.5232:      3.2100:      2.4052:      0.8048:      7.1035:     NO      : 113-48-4
+:ClC2=C(Cl)C3(Cl)C1COS(=O)OCC1C2(Cl)C3(Cl)Cl                                                                                                                                                                                                                                                                                                                                                                   :     42.2324:      5.6900:      5.3132:      0.3768:      3.1623:     YES     : 115-29-7
+:CC(C)(\C=N\OC(=O)NC)SC                                                                                                                                                                                                                                                                                                                                                                                        :      5.9566:      2.5300:      1.2100:      1.3200:      3.0773:     YES     : 116-06-3
+:O=C(OC)CSc3cc(/N=C1/SC(=O)N2CCCCN12)c(F)cc3Cl                                                                                                                                                                                                                                                                                                                                                                 :     12.3452:      3.9700:      1.9327:      2.0373:      6.1788:     NO      : 117337-19-6
+:O=C1N(Cl)C(=O)N(Cl)C1(C)C                                                                                                                                                                                                                                                                                                                                                                                     :      8.0698:      2.3400:      1.4491:      0.8909:      0.0707:     YES     : 118-52-5
+:Clc2c(C(=O)NCc1ccc(cc1)C(C)(C)C)n(C)nc2CC                                                                                                                                                                                                                                                                                                                                                                     :     26.9338:      4.2700:      3.5828:      0.6872:      0.1027:     YES     : 119168-77-3
+:FC(F)(F)S(=O)c1c(N)n(nc1C#N)c2c(Cl)cc(cc2Cl)C(F)(F)F                                                                                                                                                                                                                                                                                                                                                          :     38.9644:      3.2500:      4.9436:     -1.6936:      3.1563:     YES     : 120068-37-3
+:CC(C)(C)c1ccc(cc1)CCOc3ncnc2ccccc23                                                                                                                                                                                                                                                                                                                                                                           :     18.9342:      4.4300:      2.6779:      1.7521:      2.1066:     YES     : 120928-09-8
+:CN1CCCC1                                                                                                                                                                                                                                                                                                                                                                                                      :      2.4443:     -1.5500:      0.8128:     -2.3628:      0.0311:     YES     : 120-94-5
+:CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC                                                                                                                                                                                                                                                                                                                                                                              :     12.7861:      3.2900:      1.9825:      1.3075:      1.0730:     YES     : 121-75-5
+:Brc1c(C#N)c(nc1C(F)(F)F)c2ccc(Cl)cc2                                                                                                                                                                                                                                                                                                                                                                          :     25.1233:      5.4300:      3.3780:      2.0520:      3.0946:     YES     : 122454-29-9
+:O=[N+]([O-])C(CO)(CO)CO                                                                                                                                                                                                                                                                                                                                                                                       :      2.3060:     -0.4400:      0.7971:     -1.2371:      2.0225:     YES     : 126-11-4
+:O=C(OC)\C(=C\OC)c3ccccc3Oc2cc(Oc1ccccc1C#N)ncn2                                                                                                                                                                                                                                                                                                                                                               :     31.9986:      2.9300:      4.1557:     -1.2257:      4.1888:     YES     : 131860-33-8
+:CCCSP(=O)(SCCC)OCC                                                                                                                                                                                                                                                                                                                                                                                            :     13.6551:      2.3200:      2.0808:      0.2392:      1.0517:     YES     : 13194-48-4
+:O=C(O)c1ccccc1C(=O)Nc3cccc2ccccc23                                                                                                                                                                                                                                                                                                                                                                            :     19.4446:      0.5800:      2.7357:     -2.1557:      2.1019:     YES     : 132-66-1
+:ClC(Cl)(Cl)SN2C(=O)c1ccccc1C2=O                                                                                                                                                                                                                                                                                                                                                                               :     29.5179:      4.3000:      3.8751:      0.4249:      1.0953:     YES     : 133-07-3
+:Cc1cccc(c1)C(=O)N(CC)CC                                                                                                                                                                                                                                                                                                                                                                                       :     10.8171:      0.4300:      1.7598:     -1.3298:      0.0575:     YES     : 134-62-3
+:CN(C)C(=S)SSC(=S)N(C)C                                                                                                                                                                                                                                                                                                                                                                                        :     17.8298:      3.2700:      2.5530:      0.7170:      1.0737:     YES     : 137-26-8
+:[O-][N+](=O)/N=C2\NCCN2Cc1cnc(Cl)cc1                                                                                                                                                                                                                                                                                                                                                                          :      4.6032:      0.0500:      1.0570:     -1.0070:      5.1107:     YES     : 138261-41-3
+:CC1=CCC(CC1)C(C)=C                                                                                                                                                                                                                                                                                                                                                                                            :      7.9151:      0.2300:      1.4316:     -1.2016:      0.0604:     YES     : 138-86-3
+:O=C(c2cnoc2C1CC1)c3ccc(cc3S(C)(=O)=O)C(F)(F)F                                                                                                                                                                                                                                                                                                                                                                 :     16.4740:      0.3500:      2.3997:     -2.0497:      4.1646:     YES     : 141112-29-0
+:O=C(NN(C)C)CCC(=O)O                                                                                                                                                                                                                                                                                                                                                                                           :     -0.6230:      0.0300:      0.4658:     -0.4358:      1.0395:     YES     : 1596-84-5
+:O=S3CCON=C3c1cc2ccccc2s1                                                                                                                                                                                                                                                                                                                                                                                      :     16.1635:      3.7600:      2.3645:      1.3955:      5.0917:     YES     : 163269-30-5
+:CC(C)(/C=N/OC(=O)NC)S(C)(=O)=O                                                                                                                                                                                                                                                                                                                                                                                :      2.7774:      0.7200:      0.8504:     -0.1304:      3.0927:     YES     : 1646-88-4
+:ClCCP(=O)(O)O                                                                                                                                                                                                                                                                                                                                                                                                 :      3.9338:      0.0800:      0.9812:     -0.9012:      1.0369:     YES     : 16672-87-0
+:C\C(=N\OC(=O)NC)SC                                                                                                                                                                                                                                                                                                                                                                                            :      4.7860:      1.6800:      1.0776:      0.6024:      2.0764:     YES     : 16752-77-5
+:O=C(OC)N(OC)c3ccccc3COc1ccn(n1)c2ccc(Cl)cc2                                                                                                                                                                                                                                                                                                                                                                   :     28.4219:      4.8000:      3.7511:      1.0489:      0.1546:     YES     : 175013-18-0
+:Cl\C(Cl)=C\COc2cc(Cl)c(OCCCOc1ccc(cn1)C(F)(F)F)c(Cl)c2                                                                                                                                                                                                                                                                                                                                                        :     27.3644:      2.9900:      3.6315:     -0.6415:      1.1691:     YES     : 179101-81-6
+:CC(C)N(CCC(=O)OCC)SN(C)C(=O)Oc1cccc2CC(C)(C)Oc12                                                                                                                                                                                                                                                                                                                                                              :     18.9463:      3.6200:      2.6793:      0.9407:      2.1128:     YES     : 1861-40-1
+:O=C(OCC)COc1cc(c(F)cc1Cl)N2N=CC(=C(C)C2=O)C(F)(F)F                                                                                                                                                                                                                                                                                                                                                            :     19.9323:      2.0400:      2.7908:     -0.7508:      0.1441:     YES     : 188489-07-8
+:CC(C)N(C(=O)CCl)c1ccccc1                                                                                                                                                                                                                                                                                                                                                                                      :     15.2594:      3.1000:      2.2623:      0.8377:      0.0605:     YES     : 1918-16-7
+:ClC(Cl)(Cl)c1cccc(Cl)n1                                                                                                                                                                                                                                                                                                                                                                                       :     27.4827:      1.7600:      3.6449:     -1.8849:      0.0654:     YES     : 1929-82-4
+:O=C2CC(OC(=O)C1C(/C=C(\C)C)C1(C)C)C(C)=C2CC#C                                                                                                                                                                                                                                                                                                                                                                 :     25.2487:      4.4000:      3.3922:      1.0078:      2.1311:     YES     : 23031-36-9
+:O=C(C(=N\OC(=O)NC)\SC)N(C)C                                                                                                                                                                                                                                                                                                                                                                                   :      2.3496:      1.7200:      0.8020:      0.9180:      4.0798:     YES     : 23135-22-0
+:Clc1cc(cc(Cl)c1)C(=O)NC(C)(C)C#C                                                                                                                                                                                                                                                                                                                                                                              :     22.1463:      1.3800:      3.0413:     -1.6613:      0.0742:     YES     : 23950-58-5
+:Clc1cc(OCC(=O)OCCCCCC(C)C)c(Cl)cc1Cl                                                                                                                                                                                                                                                                                                                                                                          :     15.2100:      1.3400:      2.2567:     -0.9167:      0.0766:     YES     : 25168-15-4
+:ClC(Cl)(Cl)c1nc(OCC)sn1                                                                                                                                                                                                                                                                                                                                                                                       :     10.9947:      2.5100:      1.7799:      0.7301:      3.0684:     YES     : 2593-15-9
+:CS(=O)(=O)Oc1cc2c(cc1)OC(OCC)C2(C)C                                                                                                                                                                                                                                                                                                                                                                           :     14.0697:      1.4000:      2.1277:     -0.7277:      0.0872:     YES     : 26225-79-6
+:CC(C)(C)CC(=O)OC2=C(C(=O)OC12CCCC1)c3c(C)cc(C)cc3C                                                                                                                                                                                                                                                                                                                                                            :     26.2645:      4.3400:      3.5071:      0.8329:      1.1590:     YES     : 283594-90-1
+:Clc1ccc(NC(=O)N(C)C)cc1Cl                                                                                                                                                                                                                                                                                                                                                                                     :      7.0987:      2.0800:      1.3392:      0.7408:      0.0644:     YES     : 330-54-1
+:[O-][N+](=O)c1cc(cc([N+]([O-])=O)c1N(CCCl)CCC)C(F)(F)F                                                                                                                                                                                                                                                                                                                                                        :     20.6785:      4.4700:      2.8752:      1.5948:      4.1001:     YES     : 33245-39-5
+:Clc1ccc(cc1)C(OCC#C)C(=O)NCCc2ccc(OCC#C)c(OC)c2                                                                                                                                                                                                                                                                                                                                                               :     30.1873:      1.9700:      3.9508:     -1.9808:      0.1063:     YES     : 374726-62-2
+:ClC(Cl)C(=O)N(CC=C)CC=C                                                                                                                                                                                                                                                                                                                                                                                       :      8.4447:      0.1700:      1.4915:     -1.3215:      0.0647:     YES     : 37764-25-3
+:[O-][N+](=O)c1c(C)c(C)cc([N+]([O-])=O)c1NC(CC)CC                                                                                                                                                                                                                                                                                                                                                              :     15.6815:      3.3100:      2.3100:      1.0000:      4.0652:     YES     : 40487-42-1
+:CC(C)n1nc(OP(=S)(OC)OC)nc1Cl                                                                                                                                                                                                                                                                                                                                                                                  :     18.7173:      4.1800:      2.6534:      1.5266:      1.0892:     YES     : 42509-83-1
+:Clc1ccc(cc1)C(C(C)C)C(=O)OC(C#N)c3cccc(Oc2ccccc2)c3                                                                                                                                                                                                                                                                                                                                                           :     32.0434:      6.2100:      4.1607:      2.0493:      1.1492:     YES     : 51630-58-1
+:CC(C)CCCCCCCCCCCCCCCOCCOCCO                                                                                                                                                                                                                                                                                                                                                                                   :      5.8275:      0.5600:      1.1954:     -0.6354:      0.0537:     YES     : 52292-17-8
+:CC(=O)OCCCCCC\C=C/CC\C=C\CCCC                                                                                                                                                                                                                                                                                                                                                                                 :      8.7265:      0.4700:      1.5233:     -1.0533:      2.1204:     YES     : 53042-79-8
+:BrCC(=O)OCc1ccccc1                                                                                                                                                                                                                                                                                                                                                                                            :     10.8244:      3.2600:      1.7606:      1.4994:      2.0376:     YES     : 5437-45-6
+:CC(C)(C)[C@H](O)[C@H](Oc1ccc(cc1)c2ccccc2)n3cncn3                                                                                                                                                                                                                                                                                                                                                             :     24.2067:      2.1900:      3.2743:     -1.0843:      4.1252:     YES     : 55179-31-2
+:CCOc2nc(nc(NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC)n2)NC                                                                                                                                                                                                                                                                                                                                                              :     14.7866:      3.9500:      2.2088:      1.7412:      1.1581:     YES     : 55283-68-6
+:C\N=C=S                                                                                                                                                                                                                                                                                                                                                                                                       :      4.9373:      3.1500:      1.0947:      2.0553:      1.0419:     YES     : 556-61-6
+:OC(C(C)C)(c1cncnc1)c2ccc(OC(F)(F)F)cc2                                                                                                                                                                                                                                                                                                                                                                        :      4.8003:      1.3000:      1.0792:      0.2208:      0.0993:     YES     : 56425-91-3
+:CCOP(=S)(OCC)Oc1ccc2c(c1)OC(=O)C(Cl)=C2C                                                                                                                                                                                                                                                                                                                                                                      :     22.0990:      1.7900:      3.0359:     -1.2459:      1.1010:     YES     : 56-72-4
+:C[C@@H](N(C(=O)COC)c1c(C)cccc1C)C(=O)OC                                                                                                                                                                                                                                                                                                                                                                       :     11.3409:      0.3300:      1.8191:     -1.4891:      1.0681:     YES     : 57837-19-1
+:N#C\C(=N\OC)C(=O)NC(=O)NCC                                                                                                                                                                                                                                                                                                                                                                                    :      4.9547:      0.5100:      1.0967:     -0.5867:      3.0923:     YES     : 57966-95-7
+:O=C1NC(C)=C(Cl)C(=O)N1C(C)(C)C                                                                                                                                                                                                                                                                                                                                                                                :     12.9225:      0.6700:      1.9980:     -1.3280:      0.0741:     YES     : 5902-51-2
+:O[C@@](c1ccccc1Cl)(c2cncnc2)c3ccc(Cl)cc3                                                                                                                                                                                                                                                                                                                                                                      :     19.6219:      2.0300:      2.7557:     -0.7257:      1.1382:     YES     : 60168-88-9
+:Clc2cccc(F)c2CN(CC)c1c(cc(cc1[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O                                                                                                                                                                                                                                                                                                                                               :     16.3080:      4.2400:      2.3809:      1.8591:      4.1182:     YES     : 62924-70-3
+:ClC=1SN(CCCCCCCC)C(=O)C=1Cl                                                                                                                                                                                                                                                                                                                                                                                   :     13.6787:      5.0200:      2.0835:      2.9365:      2.0946:     YES     : 64359-81-5
+:O=Cc1ccccc1C=O                                                                                                                                                                                                                                                                                                                                                                                                :     11.0988:      3.2700:      1.7917:      1.4783:      0.0436:     YES     : 643-79-8
+:O=S(=O)(NCCSP(=S)(OC(C)C)OC(C)C)c1ccccc1                                                                                                                                                                                                                                                                                                                                                                      :     29.4178:      2.5600:      3.8637:     -1.3037:      1.1015:     YES     : 741-58-2
+:OC(Cn1cncn1)(c2ccccc2F)c3ccc(F)cc3                                                                                                                                                                                                                                                                                                                                                                            :      9.1594:      0.6900:      1.5723:     -0.8823:      2.1337:     YES     : 76674-21-0
+:OC(C(Cc1ccc(Cl)cc1)n2cncn2)C(C)(C)C                                                                                                                                                                                                                                                                                                                                                                           :     16.5565:      1.0200:      2.4090:     -1.3890:      0.1040:     YES     : 76738-62-0
+:CCC12COCN2COC1                                                                                                                                                                                                                                                                                                                                                                                                :      0.5045:     -0.1900:      0.5933:     -0.7833:      1.0404:     YES     : 7747-35-5
+:C[C@@]1(N=C(NC1=O)c2ncc(CC)cc2C(=O)O)C(C)C                                                                                                                                                                                                                                                                                                                                                                    :      0.3489:     -0.0800:      0.5757:     -0.6557:      1.1184:     YES     : 81335-77-5
+:CN2SC=1CCCC=1C2=O                                                                                                                                                                                                                                                                                                                                                                                             :     12.3760:      2.2400:      1.9361:      0.3039:      1.0859:     YES     : 82633-79-2
+:Clc3ccc(/N=C(/SCc1ccc(Cl)cc1)Cn2cncn2)c(Cl)c3                                                                                                                                                                                                                                                                                                                                                                 :     16.2293:      1.3800:      2.3720:     -0.9920:      3.2108:     YES     : 87392-12-9
+:ClN1C(=O)N(Cl)C(=O)N(Cl)C1=O                                                                                                                                                                                                                                                                                                                                                                                  :      8.6470:      2.8000:      1.5143:      1.2857:      1.0870:     YES     : 87-90-1
+:OC(Cn1cncn1)(C(C)C2CC2)c3ccc(Cl)cc3                                                                                                                                                                                                                                                                                                                                                                           :     14.7130:      1.1900:      2.2005:     -1.0105:      1.1415:     YES     : 94361-06-5
+:Clc1cc(C)c(OCC(=O)O)cc1                                                                                                                                                                                                                                                                                                                                                                                       :      5.4900:      0.3500:      1.1573:     -0.8073:      0.0471:     YES     : 94-74-6
+:O=C1SC(=NN1CSP(=S)(OC)OC)OC                                                                                                                                                                                                                                                                                                                                                                                   :     15.2081:      4.4800:      2.2565:      2.2235:      3.0912:     YES     : 950-37-8
-:ClC(Cl)(Cl)[N+]([O-])=O                                                                                                                                                                                                                                                                                                                                                                                       :     14.9508:      4.5000:      2.2274:      2.2726:      2.0410:     YES     : 76-06-2
-:O=C1c2ccccc2SN1CCCC                                                                                                                                                                                                                                                                                                                                                                                           :      9.3387:      3.0900:      1.5926:      1.4974:      2.0520:     YES     : 4299-07-4
-:Clc3cc(ccc3NC(C(=O)OC(C#N)c2cccc(Oc1ccccc1)c2)C(C)C)C(F)(F)F                                                                                                                                                                                                                                                                                                                                                  :     31.7744:      5.7400:      4.1303:      1.6097:      2.1789:     YES     : 102851-06-9
-:O=C(OCc2cc(Cc1ccccc1)oc2)C3C(/C=C(\C)C)C3(C)C                                                                                                                                                                                                                                                                                                                                                                 :     31.0422:      5.6200:      4.0475:      1.5725:      6.1513:     NO      : 10453-86-8
-:Brc1ccc(cc1)c2ccc(cc2)C4Cc3ccccc3C(C4)C=5C(=O)c6ccccc6SC=5O                                                                                                                                                                                                                                                                                                                                                   :     41.3915:      4.0200:      5.2181:     -1.1981:     20.1557:     NO      : 104653-34-1
-:Clc2ncc(CN1CCS\C1=N\C#N)cc2                                                                                                                                                                                                                                                                                                                                                                                   :     12.8219:      0.9200:      1.9866:     -1.0666:      3.1290:     YES     : 111988-49-9
-:Clc3ccc(CCC(Cn1cncn1)(C#N)c2ccccc2)cc3                                                                                                                                                                                                                                                                                                                                                                        :     16.3566:      2.3500:      2.3864:     -0.0364:      2.1508:     YES     : 114369-43-6
-:O=C1SSC(Cl)=C1Cl                                                                                                                                                                                                                                                                                                                                                                                              :     13.9836:      4.1300:      2.1180:      2.0120:      2.0558:     YES     : 1192-52-5
-:N#Cc2nc(Cl)c(c1ccc(C)cc1)n2S(=O)(=O)N(C)C                                                                                                                                                                                                                                                                                                                                                                     :     25.2685:      4.9900:      3.3944:      1.5956:      2.1195:     YES     : 120116-88-3
-:Clc1cc(Cl)ccc1OC(C)C(=O)O                                                                                                                                                                                                                                                                                                                                                                                     :     10.8720:      2.6700:      1.7660:      0.9040:      1.0490:     YES     : 120-36-5
-:Clc1ccc(cc1)CC3CCC(C(C)C)C3(O)Cn2cncn2                                                                                                                                                                                                                                                                                                                                                                        :     13.5805:      2.3400:      2.0724:      0.2676:      2.1322:     YES     : 125225-28-7
-:CC2(OC(=O)N(Nc1ccccc1)C2=O)c4ccc(Oc3ccccc3)cc4                                                                                                                                                                                                                                                                                                                                                                :     28.8666:      4.4900:      3.8014:      0.6886:      7.1534:     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                                                                                                                                                                                                                                                                                                                                               :     23.6484:      2.0900:      3.2112:     -1.1212:      0.1549:     YES     : 134605-64-4
-:O=C(SC)c1cccc2nnsc12                                                                                                                                                                                                                                                                                                                                                                                          :      9.8328:      2.3800:      1.6485:      0.7315:      5.0527:     YES     : 135158-54-2
-:O=C(OCC)C2(C)CC(=NN2c1ccc(Cl)cc1Cl)C(=O)OCC                                                                                                                                                                                                                                                                                                                                                                   :     15.8076:      1.9500:      2.3243:     -0.3743:      1.1042:     YES     : 135590-91-9
-:O=C(OCCC)c1cnc(cc1)C(=O)OCCC                                                                                                                                                                                                                                                                                                                                                                                  :      1.8694:      2.4000:      0.7477:      1.6523:      0.0684:     YES     : 136-45-8
-:n1c3ccccc3nc1c2cscn2                                                                                                                                                                                                                                                                                                                                                                                          :      4.6342:      2.5600:      1.0605:      1.4995:      4.0995:     YES     : 148-79-8
-:Clc1cc(cc(Cl)c1C)C(=O)NC(C)(CC)C(=O)CCl                                                                                                                                                                                                                                                                                                                                                                       :     18.7119:      3.3300:      2.6528:      0.6772:      0.0968:     YES     : 156052-68-5
-:CNC(=O)Oc1cccc2CC(C)(C)Oc12                                                                                                                                                                                                                                                                                                                                                                                   :     12.0650:      2.7200:      1.9010:      0.8190:      1.0681:     YES     : 1563-66-2
-:O=C1N(Cl)C(=O)N(Br)C1(C)C                                                                                                                                                                                                                                                                                                                                                                                     :      4.7273:      2.5100:      1.0710:      1.4390:      3.0638:     YES     : 16079-88-2
-:Brc1cc(cc(Br)c1O)C#N                                                                                                                                                                                                                                                                                                                                                                                          :     14.2832:      2.1200:      2.1519:     -0.0319:      7.0310:     NO      : 1689-84-5
-:S=C3N=CNN3CC(O)(Cc1ccccc1Cl)C2(Cl)CC2                                                                                                                                                                                                                                                                                                                                                                         :     31.1110:      2.2700:      4.0553:     -1.7853:      3.1373:     YES     : 178928-70-6
-:Clc1c(C(=O)OC)c(Cl)c(Cl)c(C(=O)OC)c1Cl                                                                                                                                                                                                                                                                                                                                                                        :     16.1824:      1.7000:      2.3667:     -0.6667:      0.0796:     YES     : 1861-32-1
-:O=S(N)(=O)c1cc(c(c(c1)[N+]([O-])=O)N(CCC)CCC)[N+]([O-])=O                                                                                                                                                                                                                                                                                                                                                     :     17.8226:      2.0300:      2.5522:     -0.5222:      4.1063:     YES     : 19044-88-3
-:Clc1cc(Cl)ccc1OCC(=O)OCC(CC)CCCC                                                                                                                                                                                                                                                                                                                                                                              :     13.2784:      0.5400:      2.0382:     -1.4982:      1.0655:     YES     : 1928-43-4
-:Cc1ccc(cc1)S(=O)(=O)C(I)I                                                                                                                                                                                                                                                                                                                                                                                     :     15.3194:      3.5100:      2.2691:      1.2409:      5.0617:     YES     : 20018-09-1
-:O=C1C(=NN=C(SC)N1N)C(C)(C)C                                                                                                                                                                                                                                                                                                                                                                                   :      7.5513:      0.4500:      1.3904:     -0.9404:      1.0943:     YES     : 21087-64-9
-:[O-][N+](=O)C(CC)CN1CCOCC1                                                                                                                                                                                                                                                                                                                                                                                    :      4.2087:      2.4000:      1.0123:      1.3877:      2.0458:     YES     : 2224-44-4
-:Cc1nc(nc(OC(=O)N(C)C)c1C)N(C)C                                                                                                                                                                                                                                                                                                                                                                                :      8.2018:      0.4800:      1.4640:     -0.9840:      0.0924:     YES     : 23103-98-2
-:C\C=C\C2C(C(=O)OCc1c(F)c(F)c(COC)c(F)c1F)C2(C)C                                                                                                                                                                                                                                                                                                                                                               :     20.5908:      5.4800:      2.8653:      2.6147:      1.1522:     YES     : 240494-70-6
-:Clc1cc(Cl)ccc1OCC(=O)OCCCCCC(C)C                                                                                                                                                                                                                                                                                                                                                                              :     13.2784:      1.1800:      2.0382:     -0.8582:      1.0655:     YES     : 25168-26-7
-:O=C1c2ccccc2SN1C                                                                                                                                                                                                                                                                                                                                                                                              :      8.3241:      2.8400:      1.4778:      1.3622:      2.0444:     YES     : 2527-66-4
-:C/C(C)=C/C3C(C(=O)OCc2cccc(Oc1ccccc1)c2)C3(C)C                                                                                                                                                                                                                                                                                                                                                                :     33.1862:      4.3200:      4.2900:      0.0300:      5.1350:     YES     : 26002-80-2
-:O=C1C=CSN1CCCCCCCC                                                                                                                                                                                                                                                                                                                                                                                            :      9.2070:      3.5100:      1.5777:      1.9323:      1.0657:     YES     : 26530-20-1
-:CSc2nc(NC1CC1)nc(NC(C)(C)C)n2                                                                                                                                                                                                                                                                                                                                                                                 :      9.6315:      2.4800:      1.6257:      0.8543:      1.1103:     YES     : 28159-98-0
-:O=C(OCc2cc(Cc1ccccc1)oc2)[C@@H]3[C@@H](/C=C(\C)C)C3(C)C                                                                                                                                                                                                                                                                                                                                                       :     25.0157:      5.7400:      3.3658:      2.3742:     10.1317:     NO      : 28434-01-7
-:Clc1cc(Cl)c(Cl)nc1OP(=S)(OCC)OCC                                                                                                                                                                                                                                                                                                                                                                              :     23.3358:      4.1100:      3.1758:      0.9342:      2.0865:     YES     : 2921-88-2
-:O=C(C)NP(=O)(OC)SC                                                                                                                                                                                                                                                                                                                                                                                            :      7.7385:     -0.6000:      1.4116:     -2.0116:      1.0472:     YES     : 30560-19-1
-:CCCOP(=S)(OP(=S)(OCCC)OCCC)OCCC                                                                                                                                                                                                                                                                                                                                                                               :     18.2404:      3.5700:      2.5995:      0.9705:      2.0817:     YES     : 3244-90-4
-:COP(=S)(OC)Oc1ccc(cc1)Sc2ccc(cc2)OP(=S)(OC)OC                                                                                                                                                                                                                                                                                                                                                                 :     31.5581:      1.6900:      4.1058:     -2.4158:      3.1237:     YES     : 3383-96-8
-:Clc2ccc(NC(=O)NC(=O)c1c(F)cccc1F)cc2                                                                                                                                                                                                                                                                                                                                                                          :      6.9113:      0.3500:      1.3180:     -0.9680:      1.0889:     YES     : 35367-38-5
-:N#CCCC(Br)(CBr)C#N                                                                                                                                                                                                                                                                                                                                                                                            :     17.3386:      2.1800:      2.4975:     -0.3175:      8.0273:     NO      : 35691-65-7
-:O=C(Oc1c(cc(cc1[N+]([O-])=O)[N+]([O-])=O)C(C)CCCCCC)\C=C\C                                                                                                                                                                                                                                                                                                                                                    :     20.4556:      4.2000:      2.8500:      1.3500:      5.1253:     YES     : 39300-45-3
-:Brc1cc(Cl)c(OP(=O)(OCC)SCCC)cc1                                                                                                                                                                                                                                                                                                                                                                               :     20.2043:      4.1700:      2.8216:      1.3484:      3.0703:     YES     : 41198-08-7
-:O=C1OCC(CC)O1                                                                                                                                                                                                                                                                                                                                                                                                 :      0.5620:     -0.6000:      0.5999:     -1.1999:      2.0268:     YES     : 4437-85-8
-:OC(c1ccc(Cl)cc1)(c2ccc(Cl)cc2)C(=O)OCC                                                                                                                                                                                                                                                                                                                                                                        :     21.1517:      2.4000:      2.9288:     -0.5288:      0.0807:     YES     : 510-15-6
-:OC3C(C)=CC4C(=O)OC1CC(OC2(C1)CCC(C)C(CC)O2)CC=C(C)CC(C)C=CC=C5COC3C45O                                                                                                                                                                                                                                                                                                                                        :     27.4905:      5.0800:      3.6457:      1.4343:     12.1921:     NO      : 51596-11-3
-:O=C(NCCCC)OCC#CI                                                                                                                                                                                                                                                                                                                                                                                              :      8.4421:      3.5900:      1.4912:      2.0988:      2.0379:     YES     : 55406-53-6
-:Clc1cc(Cl)c(Cl)nc1OP(=S)(OC)OC                                                                                                                                                                                                                                                                                                                                                                                :     22.6594:      4.4100:      3.0993:      1.3107:      2.0814:     YES     : 5598-13-0
-:O=[N+]([O-])\C=C1\NCCCS1                                                                                                                                                                                                                                                                                                                                                                                      :      8.4621:      0.1400:      1.4934:     -1.3534:      6.0631:     NO      : 58842-20-9
-:CN1C=C(C(=O)C(=C1)c2cc(ccc2)C(F)(F)F)c3ccccc3                                                                                                                                                                                                                                                                                                                                                                 :     20.0512:      1.8100:      2.8043:     -0.9943:      0.1596:     YES     : 59756-60-4
-:Clc1ccc(c(Cl)c1)C3(Cn2ncnc2)OCC(CCC)O3                                                                                                                                                                                                                                                                                                                                                                        :      8.9616:      2.6000:      1.5499:      1.0501:      3.1270:     YES     : 60207-90-1
-:CSSC                                                                                                                                                                                                                                                                                                                                                                                                          :      7.7715:      1.9900:      1.4153:      0.5747:      1.0148:     YES     : 624-92-0
-:COP(=O)(OC)O\C=C(\Cl)Cl                                                                                                                                                                                                                                                                                                                                                                                       :      6.2673:      3.3400:      1.2452:      2.0948:      4.0618:     YES     : 62-73-7
-:CC3(C)CN/C(=N\N=C(/C=C/c1ccc(cc1)C(F)(F)F)\C=C\c2ccc(cc2)C(F)(F)F)NC3                                                                                                                                                                                                                                                                                                                                         :     25.1448:      3.4900:      3.3804:      0.1096:     10.2584:     NO      : 67485-29-4
-:Clc3cc(ccc3NC(C(=O)OC(C#N)c2cccc(Oc1ccccc1)c2)C(C)C)C(F)(F)F                                                                                                                                                                                                                                                                                                                                                  :     31.7744:      5.2400:      4.1303:      1.1097:      2.1789:     YES     : 69409-94-5
-:Br/C(=C/c1ccccc1)[N+]([O-])=O                                                                                                                                                                                                                                                                                                                                                                                 :     11.1577:      3.9300:      1.7983:      2.1317:      7.0462:     NO      : 7166-19-0
-:C[C@H]4C=CC=C6CO[C@@H]7[C@H](O)C(C)=C[C@@H](C(=O)O[C@@H]5C[C@]1(C=C[C@H](C)[C@H](O1)C(C)C)O[C@H](CC=C(C)[C@H]4O[C@@H]3O[C@@H](C)[C@H](O[C@H]2C[C@H](OC)[C@@H](O)[C@H](C)O2)[C@@H](OC)C3)C5)[C@]67OCO[C@H]1C[C@@H](O[C@@H](C)[C@@H]1O)O[C@@H]2[C@@H](OC)C[C@@H](O[C@H]2C)O[C@@H]3C(C)=CC[C@@H]6C[C@H](OC(=O)[C@@H]4C=C(C)[C@@H](O)[C@H]5OCC(=CC=C[C@@H]3C)[C@@]45O)C[C@@]7(O6)C=C[C@H](C)[C@H](O7)[C@@H](C)CC~:     30.2374:      5.3800:      3.9564:      1.4236:     99.3587:     NO      : 71751-41-2
-:O=C2CN(CC#C)C(=O)N2COC(=O)C1C(/C=C(\C)C)C1(C)C                                                                                                                                                                                                                                                                                                                                                                :     17.5962:      3.9000:      2.5266:      1.3734:      2.1391:     YES     : 72963-72-5
-:CCC\C(NOCC)=C1/C(=O)CC(CC(C)SCC)CC1=O                                                                                                                                                                                                                                                                                                                                                                         :     16.1164:      0.2800:      2.3592:     -2.0792:      3.1187:     YES     : 74051-80-2
-:C\C(C)=C/C3C(C(=O)OCN2C(=O)C=1CCCCC=1C2=O)C3(C)C                                                                                                                                                                                                                                                                                                                                                              :     30.0797:      4.9500:      3.9386:      1.0114:      3.1886:     YES     : 7696-12-0
-:CCOc1ccc(cc1)C(C)(C)COCc3cc(Oc2ccccc2)ccc3                                                                                                                                                                                                                                                                                                                                                                    :     32.1079:      5.0600:      4.1680:      0.8920:      0.1383:     YES     : 80844-07-1
-:C=C(C)[C@@H]2Oc3ccc1C(=O)[C@H]4c5cc(OC)c(OC)cc5OC[C@H]4Oc1c3C2                                                                                                                                                                                                                                                                                                                                                :     24.0523:      5.1500:      3.2568:      1.8932:     16.1462:     NO      : 83-79-4
-:Cc1cc(C)nn1CO                                                                                                                                                                                                                                                                                                                                                                                                 :     11.9055:      0.0100:      1.8829:     -1.8729:      1.0443:     YES     : 85264-33-1
-:O=C(Nc1nc(cc(OC(F)F)n1)OC(F)F)NS(=O)(=O)c2ccccc2C(=O)OC                                                                                                                                                                                                                                                                                                                                                       :      9.4494:      0.3500:      1.6051:     -1.2551:      2.1492:     YES     : 86209-51-0
-:O=C(O)Cc2cccc1ccccc12                                                                                                                                                                                                                                                                                                                                                                                         :     12.4725:      0.8200:      1.9471:     -1.1271:      1.0443:     YES     : 86-87-3
-:Clc1c(O)c(Cl)c(Cl)c(Cl)c1Cl                                                                                                                                                                                                                                                                                                                                                                                   :     17.6743:      3.5500:      2.5354:      1.0146:      0.0639:     YES     : 87-86-5
-:O=C(Nc1nc(cc(Cl)n1)OC)NS(=O)(=O)c2ccccc2C(=O)OCC                                                                                                                                                                                                                                                                                                                                                              :     14.6582:      1.6900:      2.1943:     -0.5043:      2.1249:     YES     : 90982-32-4
-: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                                                                                                                                                                                                                                                                                                                                     :     33.5937:      6.2700:      4.3361:      1.9339:      9.1572:     NO      : 91465-08-6
-:CCOc1ccc2NC(C)(C)C=C(C)c2c1                                                                                                                                                                                                                                                                                                                                                                                   :     10.9894:      1.0800:      1.7793:     -0.6993:      0.0597:     YES     : 91-53-2
-:S=P(Sc1ccccc1)(CC)OCC                                                                                                                                                                                                                                                                                                                                                                                         :     19.1945:      3.6900:      2.7074:      0.9826:      2.0571:     YES     : 944-22-9
-:Clc1cc(Cl)ccc1OCC(=O)O                                                                                                                                                                                                                                                                                                                                                                                        :      9.0564:     -0.2100:      1.5607:     -1.7707:      1.0467:     YES     : 94-75-7
-:Clc1cc(Cl)ccc1OCC(=O)OCCCC                                                                                                                                                                                                                                                                                                                                                                                    :     10.4483:      2.8400:      1.7181:      1.1219:      1.0557:     YES     : 94-80-4
-:O=C(OCC)C1CC(=O)/C(C(=O)C1)=C(/O)C2CC2                                                                                                                                                                                                                                                                                                                                                                        :      6.3474:      0.5800:      1.2542:     -0.6742:      2.1158:     YES     : 95266-40-3
-:CC[C@H](C)SP(=O)(S[C@@H](C)CC)OCC                                                                                                                                                                                                                                                                                                                                                                             :     13.6411:      3.3100:      2.0792:      1.2308:      3.0573:     YES     : 95465-99-9
-:CC(C)(C)N2N=CC(SCc1ccc(cc1)C(C)(C)C)=C(Cl)C2=O                                                                                                                                                                                                                                                                                                                                                                :     30.1245:      5.2000:      3.9437:      1.2563:      0.1247:     YES     : 96489-71-3
-:CC(CC)SP(=O)(OCC)N1CCSC1=O                                                                                                                                                                                                                                                                                                                                                                                    :     17.7239:      0.4100:      2.5410:     -2.1310:      1.0899:     YES     : 98886-44-3
#:CCC(=O)O                                                                                                                                                                                                                                                                                                                                                                                                      :     -0.2680:      0.0400:      0.5060:     -0.4660:      0.0149:     YES     : 79-09-4
#:ClNc1nc(NCl)nc(NCl)n1                                                                                                                                                                                                                                                                                                                                                                                         :      8.4535:      2.0600:      1.4925:      0.5675:      4.0699:     YES     : 7673-09-8
#:Clc1cc(NC(=O)OC(C)C)ccc1                                                                                                                                                                                                                                                                                                                                                                                      :      6.2119:      1.5700:      1.2389:      0.3311:      0.0523:     YES     : 101-21-3
#:BrC(Br)(C#N)C(N)=O                                                                                                                                                                                                                                                                                                                                                                                            :      7.9420:      2.0200:      1.4346:      0.5854:      6.0325:     NO      : 10222-01-2
#:O=C(OCC#C)[C@@H](C)Oc1ccc(cc1)Oc2ncc(Cl)cc2F                                                                                                                                                                                                                                                                                                                                                                  :     26.5148:      2.9500:      3.5354:     -0.5854:      2.1014:     YES     : 105512-06-9
#:CC1OC(C)OC(C)OC(C)O1                                                                                                                                                                                                                                                                                                                                                                                          :      1.5957:      0.4100:      0.7168:     -0.3068:      2.0309:     YES     : 108-62-3
#:CC(=O)CCCCCCCCC                                                                                                                                                                                                                                                                                                                                                                                               :      4.2922:      1.7500:      1.0218:      0.7282:      0.0325:     YES     : 112-12-9
#:CC(C)(C)c1nc(SCC(=O)OCC)n(n1)C(=O)N(C)C                                                                                                                                                                                                                                                                                                                                                                       :     22.6410:      2.7700:      3.0972:     -0.3272:      0.1075:     YES     : 112143-82-5
#:CC(C)Oc1ccccc1OC(=O)NC                                                                                                                                                                                                                                                                                                                                                                                        :      9.7114:      1.7500:      1.6347:      0.1153:      1.0515:     YES     : 114-26-1
#:OC(c1ccc(Cl)cc1)(c2ccc(Cl)cc2)C(Cl)(Cl)Cl                                                                                                                                                                                                                                                                                                                                                                     :     32.6846:      3.4800:      4.2333:     -0.7533:      0.0895:     YES     : 115-32-2
#:Clc1ccc(cc1)Oc2ccc(c(Cl)c2)[C@@]4(Cn3ncnc3)OC[C@@H](C)O4                                                                                                                                                                                                                                                                                                                                                      :     14.8309:      2.5800:      2.2138:      0.3662:     11.1305:     NO      : 119446-68-3
#:Oc2ccc(Cl)cc2Cc1ccccc1                                                                                                                                                                                                                                                                                                                                                                                        :     22.5752:      2.4800:      3.0898:     -0.6098:      0.0554:     YES     : 120-32-1
#:c1ccccc1Nc2ccccc2                                                                                                                                                                                                                                                                                                                                                                                             :     13.8478:      1.8900:      2.1026:     -0.2126:      1.0323:     YES     : 122-39-4
#:CCOCn1c(c(C#N)c(Br)c1C(F)(F)F)c2ccc(Cl)cc2                                                                                                                                                                                                                                                                                                                                                                    :     22.1152:      4.7400:      3.0377:      1.7023:      5.0998:     YES     : 122453-73-0
#:Fc1ccc(cc1)Oc2ccnc3cc(Cl)cc(Cl)c23                                                                                                                                                                                                                                                                                                                                                                            :     21.9190:      3.0600:      3.0155:      0.0445:      2.1160:     YES     : 124495-18-7
#:O=C(Nc1ccc(O)c(Cl)c1Cl)C2(C)CCCCC2                                                                                                                                                                                                                                                                                                                                                                            :     18.3255:      2.3500:      2.6091:     -0.2591:      1.0841:     YES     : 126833-17-8
#:O=C(OCC)C(Cl)Cc1cc(c(F)cc1Cl)N2N=C(C)N(C2=O)C(F)F                                                                                                                                                                                                                                                                                                                                                             :     19.6524:      2.4100:      2.7592:     -0.3492:      0.1409:     YES     : 128639-02-1
#:O=C(Oc1cccc(c1)NC(=O)OC)Nc2cc(C)ccc2                                                                                                                                                                                                                                                                                                                                                                          :      9.4513:      2.3300:      1.6053:      0.7247:      1.0824:     YES     : 13684-63-4
#:O=C(COc1nnc(s1)C(F)(F)F)N(c2ccc(F)cc2)C(C)C                                                                                                                                                                                                                                                                                                                                                                   :      9.0786:      2.0200:      1.5632:      0.4568:      4.1189:     YES     : 142459-58-3
#:COc1ccc(cc1NNC(=O)OC(C)C)c2ccccc2                                                                                                                                                                                                                                                                                                                                                                             :     15.9626:      2.6000:      2.3418:      0.2582:      1.0669:     YES     : 149877-41-8
#:ClCC(=O)N(COC)c1c(cccc1CC)CC                                                                                                                                                                                                                                                                                                                                                                                  :     13.6204:      2.1800:      2.0769:      0.1031:      0.0732:     YES     : 15972-60-8
#:COc1nc(NC(C)C)nc(NC(C)C)n1                                                                                                                                                                                                                                                                                                                                                                                    :     10.7119:      1.0500:      1.7479:     -0.6979:      0.0850:     YES     : 1610-18-0
#:Cc1csc(C)c1N(C(C)COC)C(=O)CCl                                                                                                                                                                                                                                                                                                                                                                                 :     14.6867:      1.6400:      2.1975:     -0.5575:      3.0652:     YES     : 163515-14-8
#:FC(F)(F)Oc1ccc(cc1)N(C(=O)OC)C(=O)N2N=C3c4ccc(Cl)cc4CC3(OC2)C(=O)OC                                                                                                                                                                                                                                                                                                                                           :     24.5758:      2.9100:      3.3161:     -0.4061:      8.1993:     NO      : 173584-44-6
#:O=C(Nc1ccsc1C(C)CC(C)C)c2cn(C)nc2C(F)(F)F                                                                                                                                                                                                                                                                                                                                                                     :     19.4971:      2.9700:      2.7416:      0.2284:      4.1055:     YES     : 183675-82-3
#:Clc1nc(NCC)nc(NC(C)C)n1                                                                                                                                                                                                                                                                                                                                                                                       :      4.8687:      1.6100:      1.0870:      0.5230:      0.0809:     YES     : 1912-24-9
#:O=C(SCCC)N(CCC)CCC                                                                                                                                                                                                                                                                                                                                                                                            :      6.9068:      1.7600:      1.3175:      0.4425:      0.0484:     YES     : 1929-77-7
#:O=C2OC(=NN2c1cc(OC(C)C)c(Cl)cc1Cl)C(C)(C)C                                                                                                                                                                                                                                                                                                                                                                    :     17.9717:      2.5200:      2.5691:     -0.0491:      2.0899:     YES     : 19666-30-9
#:O=C(Nc1cc(ccc1)C(F)(F)F)N(C)C                                                                                                                                                                                                                                                                                                                                                                                 :      7.5796:      0.9500:      1.3936:     -0.4436:      1.0766:     YES     : 2164-17-2
#:O=C(SCC)N1CCCCCC1                                                                                                                                                                                                                                                                                                                                                                                             :      8.9876:      0.9700:      1.5529:     -0.5829:      0.0582:     YES     : 2212-67-1
#:ClC1(C(Cl)=C(Cl)C(Cl)=C1Cl)C2(Cl)C(Cl)=C(Cl)C(Cl)=C2Cl                                                                                                                                                                                                                                                                                                                                                        :     43.7656:      3.9800:      5.4866:     -1.5066:      1.1496:     YES     : 2227-17-0
#:CNC(=O)Oc1cccc2OC(C)(C)Oc12                                                                                                                                                                                                                                                                                                                                                                                   :      9.2586:      2.1600:      1.5835:      0.5765:      2.0638:     YES     : 22781-23-3
#:Cl/C(Cl)=C(/Cl)CSC(=O)N(C(C)C)C(C)C                                                                                                                                                                                                                                                                                                                                                                           :     17.3748:      2.4000:      2.5015:     -0.1015:      3.0823:     YES     : 2303-17-5
#:CCOP(=S)(OCC)SCN1c2ccc(Cl)cc2OC1=O                                                                                                                                                                                                                                                                                                                                                                            :     22.6183:      2.7700:      3.0946:     -0.3246:      2.1003:     YES     : 2310-17-0
#:S=C(Nc1ccccc1NC(=S)NC(=O)OC)NC(=O)OC                                                                                                                                                                                                                                                                                                                                                                          :     11.6197:      1.4900:      1.8506:     -0.3606:      1.0994:     YES     : 23564-05-8
#:Clc2cccc(Cl)c2C(=O)NCc1ncc(cc1Cl)C(F)(F)F                                                                                                                                                                                                                                                                                                                                                                     :     18.2419:      3.0400:      2.5996:      0.4404:      0.1182:     YES     : 239110-15-7
#:O=C(OC)C3(O)c1ccccc1c2ccc(Cl)cc23                                                                                                                                                                                                                                                                                                                                                                             :     22.3757:      1.9900:      3.0672:     -1.0772:      2.0794:     YES     : 2536-31-4
#:O=C2NSc1ccccc12                                                                                                                                                                                                                                                                                                                                                                                               :      8.6945:      1.9800:      1.5197:      0.4603:      3.0357:     YES     : 2634-33-5
#:CC2CCOB(OC(C)CCOB1OCCC(C)O1)O2                                                                                                                                                                                                                                                                                                                                                                                :     -1.3676:      0.6100:      0.3816:      0.2284:      9.0437:     NO      : 2665-13-6
#:COc1cc(Cl)c(cc1Cl)OC                                                                                                                                                                                                                                                                                                                                                                                          :     17.3905:      1.7500:      2.5033:     -0.7533:      0.0497:     YES     : 2675-77-6
#:FC(F)(F)c1cc(ccc1)N2N=CC(NC)=C(Cl)C2=O                                                                                                                                                                                                                                                                                                                                                                        :     13.3197:      1.5700:      2.0429:     -0.4729:      1.1171:     YES     : 27314-13-2
#:O=C(Oc1cc(C)c(c(C)c1)N(C)C)NC                                                                                                                                                                                                                                                                                                                                                                                 :      8.0542:      1.2000:      1.4473:     -0.2473:      0.0721:     YES     : 315-18-4
#:Clc1ccc(NC(=O)N(C)OC)cc1Cl                                                                                                                                                                                                                                                                                                                                                                                    :      5.2830:      1.9100:      1.1338:      0.7762:      0.0659:     YES     : 330-55-2
#:Cc1cc(OP(=S)(OCC)OCC)nc(n1)C(C)C                                                                                                                                                                                                                                                                                                                                                                              :     24.1456:      2.8800:      3.2674:     -0.3874:      1.0912:     YES     : 333-41-5
#:[O-][N+](=O)c1cc(cc([N+]([O-])=O)c1NC(C)CC)C(C)(C)C                                                                                                                                                                                                                                                                                                                                                           :     19.1408:      2.9000:      2.7013:      0.1987:      4.0677:     YES     : 33629-47-9
#:Clc2cc(Cl)ccc2Oc1ccc(Cl)cc1O                                                                                                                                                                                                                                                                                                                                                                                  :     19.4059:      3.0000:      2.7313:      0.2687:      2.0620:     YES     : 3380-34-5
#:[O-][N+](=O)c1cc(cc([N+]([O-])=O)c1N(CCC)CCC)C(C)C                                                                                                                                                                                                                                                                                                                                                            :     17.7072:      2.5900:      2.5392:      0.0508:      4.0692:     YES     : 33820-53-0
#:OCCSCCCCCCCC                                                                                                                                                                                                                                                                                                                                                                                                  :      7.8473:      1.8200:      1.4239:      0.3961:      0.0314:     YES     : 3547-33-9
#:CCOP(=S)(OCC)OP(=S)(OCC)OCC                                                                                                                                                                                                                                                                                                                                                                                   :     16.8876:      2.5100:      2.4464:      0.0636:      2.0716:     YES     : 3689-24-5
#:Brc1cc(cc(Br)c1OC(=O)CCC)C#N                                                                                                                                                                                                                                                                                                                                                                                  :     16.9635:      4.0800:      2.4550:      1.6250:      7.0460:     NO      : 3861-41-4
#:ClCC(=O)N(CC(=O)OCC)c1c(cccc1CC)CC                                                                                                                                                                                                                                                                                                                                                                            :     14.0486:      2.0400:      2.1253:     -0.0853:      0.0866:     YES     : 38727-55-8
#:C/C(C)=C/C3C(C(=O)OC(C#N)c2cccc(Oc1ccccc1)c2)C3(C)C                                                                                                                                                                                                                                                                                                                                                           :     38.0855:      6.0100:      4.8441:      1.1659:      6.1419:     NO      : 39515-40-7
#:CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n2cncn2                                                                                                                                                                                                                                                                                                                                                                          :     15.0491:      1.8600:      2.2385:     -0.3785:      0.1039:     YES     : 43121-43-3
#:C/C(C)=C\CCC(\C)=C\CCC(\C)=C\CO                                                                                                                                                                                                                                                                                                                                                                               :     14.5020:      2.0900:      2.1766:     -0.0866:      4.1369:     YES     : 4602-84-0
#:Clc2cc(Cl)ccc2Oc1ccc(OC(C)C(=O)OC)cc1                                                                                                                                                                                                                                                                                                                                                                         :     17.3217:      2.2800:      2.4955:     -0.2155:      1.0740:     YES     : 51338-27-3
#:OC(C(Cl)(Cl)Cl)P(=O)(OC)OC                                                                                                                                                                                                                                                                                                                                                                                    :     16.6728:      2.1600:      2.4221:     -0.2621:      0.0550:     YES     : 52-68-6
#:Br\C(Br)=C/C3C(C(=O)OC(C#N)c2cccc(Oc1ccccc1)c2)C3(C)C                                                                                                                                                                                                                                                                                                                                                         :     38.0376:      5.7400:      4.8387:      0.9013:      9.1492:     NO      : 52918-63-5
#:S=C1SCN(C)CN1C                                                                                                                                                                                                                                                                                                                                                                                                :      8.4056:      1.0000:      1.4870:     -0.4870:      1.0547:     YES     : 533-74-4
#:Cl\C=C/CCl                                                                                                                                                                                                                                                                                                                                                                                                    :      3.6286:      1.4500:      0.9467:      0.5033:      3.0410:     YES     : 542-75-6
#:CC(C)(C)[C@@H](O)[C@H](Oc1ccc(Cl)cc1)n2cncn2                                                                                                                                                                                                                                                                                                                                                                  :     14.0828:      1.3200:      2.1292:     -0.8092:      2.1002:     YES     : 55219-65-3
#:S=P(SCSP(=S)(OCC)OCC)(OCC)OCC                                                                                                                                                                                                                                                                                                                                                                                 :     25.2249:      2.8900:      3.3895:     -0.4995:      2.0841:     YES     : 563-12-2
#:N#CSCSC#N                                                                                                                                                                                                                                                                                                                                                                                                     :     24.3342:      2.7300:      3.2887:     -0.5587:      2.0323:     YES     : 6317-18-6
#:Clc1cc(Cl)c(Cl)nc1OCC(=O)OCCOCCCC                                                                                                                                                                                                                                                                                                                                                                             :     14.7960:      2.7400:      2.2099:      0.5301:      1.0776:     YES     : 64700-56-7
#:CC(C)Oc1cccc(c1)NC(=O)c2ccccc2C(F)(F)F                                                                                                                                                                                                                                                                                                                                                                        :     16.5460:      1.7800:      2.4078:     -0.6278:      0.0953:     YES     : 66332-96-5
#:CC2CN(CC(C)Cc1ccc(cc1)C(C)(C)C)CC(C)O2                                                                                                                                                                                                                                                                                                                                                                        :     18.1456:      1.9400:      2.5887:     -0.6487:      1.0787:     YES     : 67564-91-4
#:Cl\C(Cl)=C/C3C(C(=O)OC(C#N)c2ccc(F)c(Oc1ccccc1)c2)C3(C)C                                                                                                                                                                                                                                                                                                                                                      :     41.1715:      6.1600:      5.1932:      0.9668:      5.1677:     YES     : 68359-37-5
#:C/C(C)=C\CCC(\C)=C\CCC(C)(O)C=C                                                                                                                                                                                                                                                                                                                                                                               :     12.6396:      2.0900:      1.9659:      0.1241:      3.1095:     YES     : 7212-44-4
#:CCCN(CCC)C(=O)SCC                                                                                                                                                                                                                                                                                                                                                                                             :      5.9330:      0.9800:      1.2074:     -0.2274:      0.0456:     YES     : 759-94-4
#:O=C(OCC)C(C)Oc1ccc(cc1)Oc2cnc3cc(Cl)ccc3n2                                                                                                                                                                                                                                                                                                                                                                    :     18.2196:      2.6300:      2.5971:      0.0329:      1.1488:     YES     : 76578-14-8
#:CCCCSP(=O)(SCCCC)SCCCC                                                                                                                                                                                                                                                                                                                                                                                        :     20.8390:      2.2700:      2.8934:     -0.6234:      1.0704:     YES     : 78-48-8
#:[O-][N+](=O)c2cc(c(Cl)c(c2Nc1ncc(cc1Cl)C(F)(F)F)[N+]([O-])=O)C(F)(F)F                                                                                                                                                                                                                                                                                                                                         :     22.1076:      3.6300:      3.0369:      0.5931:      5.1387:     YES     : 79622-59-6
#:Clc1c(c(Cl)c(Cl)c(Cl)c1Cl)[N+]([O-])=O                                                                                                                                                                                                                                                                                                                                                                        :     24.3399:      2.9700:      3.2894:     -0.3194:      2.0733:     YES     : 82-68-8
#:O=C(OC)c1nc(nc(N)c1Cl)C2CC2                                                                                                                                                                                                                                                                                                                                                                                   :     10.5624:      1.2100:      1.7310:     -0.5210:      0.0839:     YES     : 858954-83-3
#:Clc1cc(Cl)ccc1O[C@H](C)C(=O)OCC(CC)CCCC                                                                                                                                                                                                                                                                                                                                                                       :     13.9679:      1.6400:      2.1162:     -0.4762:      2.0670:     YES     : 865363-39-9
#:Oc1cc(C)c(Cl)c(C)c1                                                                                                                                                                                                                                                                                                                                                                                           :     16.0993:      2.3100:      2.3573:     -0.0473:      0.0430:     YES     : 88-04-0
#:Oc2ccccc2c1ccccc1                                                                                                                                                                                                                                                                                                                                                                                             :     14.8260:      1.6300:      2.2133:     -0.5833:      0.0368:     YES     : 90-43-7
#:c1cccc2ccccc12                                                                                                                                                                                                                                                                                                                                                                                                :     11.5590:      1.8100:      1.8437:     -0.0337:      1.0257:     YES     : 91-20-3
#:CC(C)(C)c1ncc(OP(=S)(OCC)OC(C)C)cn1                                                                                                                                                                                                                                                                                                                                                                           :     14.5986:      2.1600:      2.1875:     -0.0275:      1.0912:     YES     : 96182-53-5
