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



SMILES is used in the model

Data from SMILES-file (#TotalSet'.txt)
Threshold=5
The number of active SMILES attributes (ASA) =60

CORRELATION BALANCE is used

Sk are used
SSk are used


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

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

Defect of Split = 112.23

Intercept (c0) and slope (c1) calculated for each set individually:
Training set   : c0=   0.50307 c1=   0.20349
InvTraining set: c0=   0.52489 c1=   0.23708
Calibration set: c0=   0.71066 c1=   0.17566

Slope and intesept calculated with training set give the model:

Endpoint =   0.5030673 ( 0.0352523) +    0.2034882 ( 0.0028716) * 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
                                 :  0.4388:  0.4591:  0.6611
                                1:  0.0012:  0.0086:  0.0015
                                2:  0.0568:  0.0578:  0.0002
                                3:  0.0233:  0.0055:  0.0218
                                4:  0.0105:  0.0072:  0.0254
                                5:  0.0153:  0.0098:  0.0202
                                6:  0.0120:  0.0269:  0.0019
                                7:  0.0272:  0.0321:  0.0174
                                8:  0.0388:  0.0078:  0.0590
                                9:  0.0013:  0.0103:  0.0038
                               10:  0.0136:  0.0028:  0.0011
Rr2, i.e. average randomized R   :  0.0200:  0.0169:  0.0152
   CRp2=R*sqrt(R2-Rr2) [1]       :  0.4287:  0.4506:  0.6535:

 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          =    0.6611
r02         =    0.6032
rr02        =    0.6479
(r2-r02)/r2 =    0.0876 should be < 0.1 [1]
(r2-rr02)/r2=    0.0200 should be < 0.1 [1]
k           =    0.9785 should be 0.85 <  k < 1.15 [1]
kk          =    0.9787 should be 0.85 < kk < 1.15 [1]
Rm2(test)   =    0.5020 should be > 0.5 [2]

n           =      78
r2          =    0.6611
r02         =    0.6479
rr02        =    0.6032
(r2-r02)/r2 =    0.0200 should be < 0.1 [1]
(r2-rr02)/r2=    0.0876 should be < 0.1 [1]
k           =    0.9787 should be 0.85 <  k < 1.15 [1]
kk          =    0.9785 should be 0.85 < kk < 1.15 [1]
R*m2(test)  =    0.5851 should be > 0.5 [2]

Average Rm2 = 0.5436 should be larger 0.5 [3]
Delta Rm2 = 0.0830 should be lower 0.2 [3]
$$$
        :  n :  R2   :  CCC  :  IIC  :  CII  :  Q2   : CCCP  :  Q2F1 :  Q2F2 :  Q2F3 : <Rm2> :  RMSE  :    MAE :  F     
       A:  79: 0.4388: 0.6099: 0.5546: 0.7449: 0.4107:-0.0667:       :       :       :       :    1.29:    1.13:       60
       P:  77: 0.4591: 0.5751: 0.5592: 0.7411: 0.4317:-0.0362:       :       :       :       :    1.43:    1.28:       64
       C:  78: 0.6611: 0.8115: 0.7952: 0.8809: 0.6378: 0.7083: 0.7321: 0.6441: 0.9319: 0.5436:   0.471:   0.400:      148

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 ] =       5.2989
 AD = Applicability domain

 :SMILES                                                                                                                                                                                                                                                                                                                                                                                                        :   DCW(5,15):        Expr:        Calc:   Expr-Calc:DefectSMILES:     AD      : ID 
+:CN(C)C=O                                                                                                                                                                                                                                                                                                                                                                                                      :     -0.9109:     -1.9900:      0.3177:     -2.3077:      0.0148:     YES     : 68-12-2
+:O=C4C=1CCCCC=1C(=O)N4c2cc3c(cc2F)OCC(=O)N3CC#C                                                                                                                                                                                                                                                                                                                                                                :     10.2354:      2.1900:      2.5858:     -0.3958:      8.1782:     NO      : 103361-09-7
+:O=S(=O)(NC(=O)Nc1nc(OC)cc(OC)n1)c2ncccc2C(F)(F)F                                                                                                                                                                                                                                                                                                                                                              :      6.9461:      0.5500:      1.9165:     -1.3665:      1.1305:     YES     : 104040-78-0
+:O=C(OC)Nc1nc2ccccc2n1                                                                                                                                                                                                                                                                                                                                                                                         :      0.6560:      2.1600:      0.6366:      1.5234:      1.0506:     YES     : 10605-21-7
+:O=C(\C=C(/c1ccc(Cl)cc1)c2ccc(OC)c(OC)c2)N3CCOCC3                                                                                                                                                                                                                                                                                                                                                              :     14.2050:      1.8000:      3.3936:     -1.5936:      3.1425:     YES     : 110488-70-5
+:CC(=O)CCCCCCCCC                                                                                                                                                                                                                                                                                                                                                                                               :      2.0020:      1.7500:      0.9105:      0.8395:      0.0221:     YES     : 112-12-9
+:CCC(CCCC)CN2C(=O)[C@@H]3[C@H]1C[C@H](C=C1)[C@@H]3C2=O                                                                                                                                                                                                                                                                                                                                                         :      5.9397:      3.2100:      1.7117:      1.4983:      9.0845:     NO      : 113-48-4
+:CC(C)(\C=N\OC(=O)NC)SC                                                                                                                                                                                                                                                                                                                                                                                        :      2.6743:      2.5300:      1.0473:      1.4827:      3.0661:     YES     : 116-06-3
+:O=C(OC)CSc3cc(/N=C1/SC(=O)N2CCCCN12)c(F)cc3Cl                                                                                                                                                                                                                                                                                                                                                                 :     12.2507:      3.9700:      2.9959:      0.9741:      7.1618:     NO      : 117337-19-6
+:O=C1N(Cl)C(=O)N(Cl)C1(C)C                                                                                                                                                                                                                                                                                                                                                                                     :      4.4669:      2.3400:      1.4120:      0.9280:      0.0620:     YES     : 118-52-5
+:Clc2c(C(=O)NCc1ccc(cc1)C(C)(C)C)n(C)nc2CC                                                                                                                                                                                                                                                                                                                                                                     :     13.7735:      4.2700:      3.3058:      0.9642:      0.0897:     YES     : 119168-77-3
+:FC(F)(F)S(=O)c1c(N)n(nc1C#N)c2c(Cl)cc(cc2Cl)C(F)(F)F                                                                                                                                                                                                                                                                                                                                                          :     20.1498:      3.2500:      4.6033:     -1.3533:      2.1878:     YES     : 120068-37-3
+:CC(C)(C)c1ccc(cc1)CCOc3ncnc2ccccc23                                                                                                                                                                                                                                                                                                                                                                           :      8.9265:      4.4300:      2.3195:      2.1105:      2.1004:     YES     : 120928-09-8
+:CN1CCCC1                                                                                                                                                                                                                                                                                                                                                                                                      :      0.8705:     -1.5500:      0.6802:     -2.2302:      0.0308:     YES     : 120-94-5
+:Cc2cc(nc(Nc1ccccc1)n2)C3CC3                                                                                                                                                                                                                                                                                                                                                                                   :     14.6778:      1.9700:      3.4898:     -1.5198:      1.1142:     YES     : 121552-61-2
+:CCOCn1c(c(C#N)c(Br)c1C(F)(F)F)c2ccc(Cl)cc2                                                                                                                                                                                                                                                                                                                                                                    :     13.9092:      4.7400:      3.3334:      1.4066:      3.1378:     YES     : 122453-73-0
+:Brc1c(C#N)c(nc1C(F)(F)F)c2ccc(Cl)cc2                                                                                                                                                                                                                                                                                                                                                                          :     14.6366:      5.4300:      3.4814:      1.9486:      1.1365:     YES     : 122454-29-9
+:O=[N+]([O-])C(CO)(CO)CO                                                                                                                                                                                                                                                                                                                                                                                       :      5.2191:     -0.4400:      1.5651:     -2.0051:      0.0361:     YES     : 126-11-4
+:O=C(OC)\C(=C\OC)c3ccccc3Oc2cc(Oc1ccccc1C#N)ncn2                                                                                                                                                                                                                                                                                                                                                               :     16.9378:      2.9300:      3.9497:     -1.0197:      3.1985:     YES     : 131860-33-8
+:O=C(O)c1ccccc1C(=O)Nc3cccc2ccccc23                                                                                                                                                                                                                                                                                                                                                                            :      9.7187:      0.5800:      2.4807:     -1.9007:      2.1046:     YES     : 132-66-1
+:O=C(OCC=C)C(C)(C)OC(=O)c1cc(ccc1Cl)N2C(=O)C=C(N(C)C2=O)C(F)(F)F                                                                                                                                                                                                                                                                                                                                               :      8.2541:      2.0900:      2.1827:     -0.0927:      2.1311:     YES     : 134605-64-4
+:Cc1cccc(c1)C(=O)N(CC)CC                                                                                                                                                                                                                                                                                                                                                                                       :      4.3318:      0.4300:      1.3845:     -0.9545:      0.0472:     YES     : 134-62-3
+:[O-][N+](=O)/N=C2\NCCN2Cc1cnc(Cl)cc1                                                                                                                                                                                                                                                                                                                                                                          :      4.2864:      0.0500:      1.3753:     -1.3253:      4.0920:     YES     : 138261-41-3
+:CC1=CCC(CC1)C(C)=C                                                                                                                                                                                                                                                                                                                                                                                            :      2.5854:      0.2300:      1.0292:     -0.7992:      0.0533:     YES     : 138-86-3
+:O=C(c2cnoc2C1CC1)c3ccc(cc3S(C)(=O)=O)C(F)(F)F                                                                                                                                                                                                                                                                                                                                                                 :      8.7702:      0.3500:      2.2877:     -1.9377:      4.1665:     YES     : 141112-29-0
+:CNC(=O)Oc1cccc2CC(C)(C)Oc12                                                                                                                                                                                                                                                                                                                                                                                   :      5.6854:      2.7200:      1.6600:      1.0600:      1.0591:     YES     : 1563-66-2
+:CCOC(=O)C=1CC(ON=1)(c2ccccc2)c3ccccc3                                                                                                                                                                                                                                                                                                                                                                         :     10.2455:      2.9400:      2.5879:      0.3521:      1.1361:     YES     : 163520-33-0
+:O=C(OC)N(OC)c3ccccc3COc1ccn(n1)c2ccc(Cl)cc2                                                                                                                                                                                                                                                                                                                                                                   :     16.6989:      4.8000:      3.9011:      0.8989:      0.1439:     YES     : 175013-18-0
+:Cl\C(Cl)=C\COc2cc(Cl)c(OCCCOc1ccc(cn1)C(F)(F)F)c(Cl)c2                                                                                                                                                                                                                                                                                                                                                        :     14.4926:      2.9900:      3.4521:     -0.4621:      1.1659:     YES     : 179101-81-6
+:Clc1c(C(=O)OC)c(Cl)c(Cl)c(C(=O)OC)c1Cl                                                                                                                                                                                                                                                                                                                                                                        :     10.6487:      1.7000:      2.6700:     -0.9700:      0.0581:     YES     : 1861-32-1
+:O=C(Nc2ccccc2c1ccc(Cl)cc1)c3cccnc3Cl                                                                                                                                                                                                                                                                                                                                                                          :      8.4645:      2.1000:      2.2255:     -0.1255:      2.1166:     YES     : 188425-85-6
+:O=C(OCC)COc1cc(c(F)cc1Cl)N2N=CC(=C(C)C2=O)C(F)(F)F                                                                                                                                                                                                                                                                                                                                                            :      7.3527:      2.0400:      1.9993:      0.0407:      3.1254:     YES     : 188489-07-8
+:CC(C)N(C(=O)CCl)c1ccccc1                                                                                                                                                                                                                                                                                                                                                                                      :      5.2397:      3.1000:      1.5693:      1.5307:      1.0413:     YES     : 1918-16-7
+:ClC(Cl)(Cl)c1cccc(Cl)n1                                                                                                                                                                                                                                                                                                                                                                                       :     11.3884:      1.7600:      2.8205:     -1.0605:      1.0417:     YES     : 1929-82-4
+:[O-][N+](=O)C(CC)CN1CCOCC1                                                                                                                                                                                                                                                                                                                                                                                    :      6.3482:      2.4000:      1.7949:      0.6051:      0.0614:     YES     : 2224-44-4
+:O=C2CC(OC(=O)C1C(/C=C(\C)C)C1(C)C)C(C)=C2CC#C                                                                                                                                                                                                                                                                                                                                                                 :     12.4775:      4.4000:      3.0421:      1.3579:      1.1357:     YES     : 23031-36-9
+:Clc1cc(cc(Cl)c1)C(=O)NC(C)(C)C#C                                                                                                                                                                                                                                                                                                                                                                              :      8.8105:      1.3800:      2.2959:     -0.9159:      0.0798:     YES     : 23950-58-5
+:Clc1cc(OCC(=O)OCCCCCC(C)C)c(Cl)cc1Cl                                                                                                                                                                                                                                                                                                                                                                          :      9.1378:      1.3400:      2.3625:     -1.0225:      0.0578:     YES     : 25168-15-4
+:O=C1c2ccccc2SN1C                                                                                                                                                                                                                                                                                                                                                                                              :      5.5595:      2.8400:      1.6344:      1.2056:      2.0570:     YES     : 2527-66-4
+:CS(=O)(=O)Oc1cc2c(cc1)OC(OCC)C2(C)C                                                                                                                                                                                                                                                                                                                                                                           :     11.1479:      1.4000:      2.7715:     -1.3715:      0.0818:     YES     : 26225-79-6
+:COc1cc(Cl)c(cc1Cl)OC                                                                                                                                                                                                                                                                                                                                                                                          :      8.1866:      1.7500:      2.1689:     -0.4189:      0.0405:     YES     : 2675-77-6
+:CC(C)(C)CC(=O)OC2=C(C(=O)OC12CCCC1)c3c(C)cc(C)cc3C                                                                                                                                                                                                                                                                                                                                                            :     11.7401:      4.3400:      2.8920:      1.4480:      2.1304:     YES     : 283594-90-1
+:CCSCCSP(=S)(OCC)OCC                                                                                                                                                                                                                                                                                                                                                                                           :     10.3946:      1.9600:      2.6182:     -0.6582:      3.0590:     YES     : 298-04-4
+:CC[C@@H](C)N1C(=O)C(Br)=C(C)NC1=O                                                                                                                                                                                                                                                                                                                                                                             :      5.3640:      0.8600:      1.5946:     -0.7346:      3.0795:     YES     : 314-40-9
+:[O-][N+](=O)c1cc(cc([N+]([O-])=O)c1N(CCCl)CCC)C(F)(F)F                                                                                                                                                                                                                                                                                                                                                        :     14.0850:      4.4700:      3.3692:      1.1008:      1.1249:     YES     : 33245-39-5
+:N#CCCC(Br)(CBr)C#N                                                                                                                                                                                                                                                                                                                                                                                            :     11.7461:      2.1800:      2.8933:     -0.7133:      4.0908:     YES     : 35691-65-7
+:Clc1ccc(cc1)C(OCC#C)C(=O)NCCc2ccc(OCC#C)c(OC)c2                                                                                                                                                                                                                                                                                                                                                               :     15.3897:      1.9700:      3.6347:     -1.6647:      0.1356:     YES     : 374726-62-2
+:ClC(Cl)C(=O)N(CC=C)CC=C                                                                                                                                                                                                                                                                                                                                                                                       :      1.8230:      0.1700:      0.8740:     -0.7040:      1.0413:     YES     : 37764-25-3
+:C/C(C)=C/C3C(C(=O)OC(C#N)c2cccc(Oc1ccccc1)c2)C3(C)C                                                                                                                                                                                                                                                                                                                                                           :     28.3062:      6.0100:      6.2630:     -0.2530:      1.1834:     YES     : 39515-40-7
+:[O-][N+](=O)c1c(C)c(C)cc([N+]([O-])=O)c1NC(CC)CC                                                                                                                                                                                                                                                                                                                                                              :     14.1708:      3.3100:      3.3866:     -0.0766:      0.0895:     YES     : 40487-42-1
+:CC(C)n1nc(OP(=S)(OC)OC)nc1Cl                                                                                                                                                                                                                                                                                                                                                                                  :      9.8904:      4.1800:      2.5157:      1.6643:      3.0619:     YES     : 42509-83-1
+:Clc1ccc(cc1)C(C(C)C)C(=O)OC(C#N)c3cccc(Oc2ccccc2)c3                                                                                                                                                                                                                                                                                                                                                           :     18.7646:      6.2100:      4.3215:      1.8885:      0.1627:     YES     : 51630-58-1
+:[O-][N+](=O)C(Br)(CO)CO                                                                                                                                                                                                                                                                                                                                                                                       :      7.2748:      1.0000:      1.9834:     -0.9834:      2.0453:     YES     : 52-51-7
+:CC(=O)OCCCCCC\C=C/CC\C=C\CCCC                                                                                                                                                                                                                                                                                                                                                                                 :      6.4985:      0.4700:      1.8254:     -1.3554:      0.1162:     YES     : 53042-79-8
+:BrCC(=O)OCc1ccccc1                                                                                                                                                                                                                                                                                                                                                                                            :      6.8333:      3.2600:      1.8936:      1.3664:      1.0467:     YES     : 5437-45-6
+:CCOc2nc(nc(NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC)n2)NC                                                                                                                                                                                                                                                                                                                                                              :      9.4894:      3.9500:      2.4340:      1.5160:      1.1237:     YES     : 55283-68-6
+:C\N=C=S                                                                                                                                                                                                                                                                                                                                                                                                       :      1.1744:      3.1500:      0.7420:      2.4080:      1.0341:     YES     : 556-61-6
+:CCOP(=S)(OCC)Oc1ccc2c(c1)OC(=O)C(Cl)=C2C                                                                                                                                                                                                                                                                                                                                                                      :     11.3749:      1.7900:      2.8177:     -1.0277:      3.0846:     YES     : 56-72-4
+:C[C@@H](N(C(=O)COC)c1c(C)cccc1C)C(=O)OC                                                                                                                                                                                                                                                                                                                                                                       :      6.2563:      0.3300:      1.7762:     -1.4462:      1.0574:     YES     : 57837-19-1
+:O=C1NC(C)=C(Cl)C(=O)N1C(C)(C)C                                                                                                                                                                                                                                                                                                                                                                                :      5.3854:      0.6700:      1.5989:     -0.9289:      0.0720:     YES     : 5902-51-2
+:Clc1ccc(c(Cl)c1)C3(Cn2ncnc2)OCC(CCC)O3                                                                                                                                                                                                                                                                                                                                                                        :      7.6731:      2.6000:      2.0645:      0.5355:      3.1019:     YES     : 60207-90-1
+:Clc2cccc(F)c2CN(CC)c1c(cc(cc1[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O                                                                                                                                                                                                                                                                                                                                               :     12.8738:      4.2400:      3.1227:      1.1173:      0.1600:     YES     : 62924-70-3
+:N#CSCSC#N                                                                                                                                                                                                                                                                                                                                                                                                     :     13.4023:      2.7300:      3.2303:     -0.5003:      0.0903:     YES     : 6317-18-6
+:ClC=1SN(CCCCCCCC)C(=O)C=1Cl                                                                                                                                                                                                                                                                                                                                                                                   :      6.2296:      5.0200:      1.7707:      3.2493:      3.0659:     YES     : 64359-81-5
+:O=Cc1ccccc1C=O                                                                                                                                                                                                                                                                                                                                                                                                :      4.5950:      3.2700:      1.4381:      1.8319:      0.0428:     YES     : 643-79-8
+:Cl\C(Cl)=C/C3C(C(=O)OC(C#N)c2ccc(F)c(Oc1ccccc1)c2)C3(C)C                                                                                                                                                                                                                                                                                                                                                      :     26.2771:      6.1600:      5.8502:      0.3098:      2.2007:     YES     : 68359-37-5
+:FC(F)(F)c2cc(Cl)ccc2\N=C(/COCCC)n1ccnc1                                                                                                                                                                                                                                                                                                                                                                       :      7.7993:      2.7800:      2.0901:      0.6899:      3.1164:     YES     : 68694-11-1
+:Br/C(=C/c1ccccc1)[N+]([O-])=O                                                                                                                                                                                                                                                                                                                                                                                 :     13.5707:      3.9300:      3.2645:      0.6655:      2.0823:     YES     : 7166-19-0
+:C[C@H]4C=CC=C6CO[C@@H]7[C@H](O)C(C)=C[C@@H](C(=O)O[C@@H]5C[C@]1(C=C[C@H](C)[C@H](O1)C(C)C)O[C@H](CC=C(C)[C@H]4O[C@@H]3O[C@@H](C)[C@H](O[C@H]2C[C@H](OC)[C@@H](O)[C@H](C)O2)[C@@H](OC)C3)C5)[C@]67OCO[C@H]1C[C@@H](O[C@@H](C)[C@@H]1O)O[C@@H]2[C@@H](OC)C[C@@H](O[C@H]2C)O[C@@H]3C(C)=CC[C@@H]6C[C@H](OC(=O)[C@@H]4C=C(C)[C@@H](O)[C@H]5OCC(=CC=C[C@@H]3C)[C@@]45O)C[C@@]7(O6)C=C[C@H](C)[C@H](O7)[C@@H](C)CC~:     22.2730:      5.3800:      5.0354:      0.3446:     99.3207:     NO      : 71751-41-2
+:O=S(=O)(NCCSP(=S)(OC(C)C)OC(C)C)c1ccccc1                                                                                                                                                                                                                                                                                                                                                                      :     14.6806:      2.5600:      3.4904:     -0.9304:      3.0930:     YES     : 741-58-2
+:OC(Cn1cncn1)(c2ccccc2F)c3ccc(F)cc3                                                                                                                                                                                                                                                                                                                                                                            :      4.6299:      0.6900:      1.4452:     -0.7552:      2.1257:     YES     : 76674-21-0
+:OC(C(Cc1ccc(Cl)cc1)n2cncn2)C(C)(C)C                                                                                                                                                                                                                                                                                                                                                                           :      8.5465:      1.0200:      2.2422:     -1.2222:      0.0809:     YES     : 76738-62-0
+:CCN1CN(CN(CC)C1)CC                                                                                                                                                                                                                                                                                                                                                                                            :     -1.7845:      0.6900:      0.1400:      0.5500:      0.0508:     YES     : 7779-27-3
+:Clc3ccc(/N=C(/SCc1ccc(Cl)cc1)Cn2cncn2)c(Cl)c3                                                                                                                                                                                                                                                                                                                                                                 :      9.5273:      1.3800:      2.4418:     -1.0618:      3.1659:     YES     : 87392-12-9
+:ClN1C(=O)N(Cl)C(=O)N(Cl)C1=O                                                                                                                                                                                                                                                                                                                                                                                  :      5.7372:      2.8000:      1.6705:      1.1295:      1.0725:     YES     : 87-90-1
+:OC(Cn1cncn1)(C(C)C2CC2)c3ccc(Cl)cc3                                                                                                                                                                                                                                                                                                                                                                           :      8.5245:      1.1900:      2.2377:     -1.0477:      1.1067:     YES     : 94361-06-5
+:Clc1cc(C)c(OCC(=O)O)cc1                                                                                                                                                                                                                                                                                                                                                                                       :      5.0640:      0.3500:      1.5335:     -1.1835:      0.0373:     YES     : 94-74-6
+:O=C1SC(=NN1CSP(=S)(OC)OC)OC                                                                                                                                                                                                                                                                                                                                                                                   :      9.4359:      4.4800:      2.4232:      2.0568:      5.0868:     YES     : 950-37-8
+:CC(F)c3nc(N)nc(NC1C(C)Cc2ccc(C)cc12)n3                                                                                                                                                                                                                                                                                                                                                                        :     11.8924:      2.7200:      2.9230:     -0.2030:      3.1261:     YES     : 950782-86-2
-:ClC(Cl)(Cl)[N+]([O-])=O                                                                                                                                                                                                                                                                                                                                                                                       :      7.2936:      4.5000:      1.9872:      2.5128:      1.0387:     YES     : 76-06-2
-:Cc1ccc2nc3SC(=O)Sc3nc2c1                                                                                                                                                                                                                                                                                                                                                                                      :      7.6565:      3.2600:      2.0611:      1.1989:      3.1050:     YES     : 2439-01-2
-:O=C1c2ccccc2SN1CCCC                                                                                                                                                                                                                                                                                                                                                                                           :      6.0752:      3.0900:      1.7393:      1.3507:      2.0617:     YES     : 4299-07-4
-:Clc3cc(ccc3NC(C(=O)OC(C#N)c2cccc(Oc1ccccc1)c2)C(C)C)C(F)(F)F                                                                                                                                                                                                                                                                                                                                                  :     16.7021:      5.7400:      3.9018:      1.8382:      1.2018:     YES     : 102851-06-9
-:O=C(OCc2cc(Cc1ccccc1)oc2)C3C(/C=C(\C)C)C3(C)C                                                                                                                                                                                                                                                                                                                                                                 :     16.4869:      5.6200:      3.8580:      1.7620:      5.1566:     YES     : 10453-86-8
-:Brc1ccc(cc1)c2ccc(cc2)C4Cc3ccccc3C(C4)C=5C(=O)c6ccccc6SC=5O                                                                                                                                                                                                                                                                                                                                                   :     21.6840:      4.0200:      4.9155:     -0.8955:     19.1728:     NO      : 104653-34-1
-:Clc2ncc(CN1CCS\C1=N\C#N)cc2                                                                                                                                                                                                                                                                                                                                                                                   :      8.0498:      0.9200:      2.1411:     -1.2211:      2.1396:     YES     : 111988-49-9
-:ClC2=C(Cl)C3(Cl)C1COS(=O)OCC1C2(Cl)C3(Cl)Cl                                                                                                                                                                                                                                                                                                                                                                   :     20.2448:      5.6900:      4.6227:      1.0673:      5.1304:     YES     : 115-29-7
-:O=C1SSC(Cl)=C1Cl                                                                                                                                                                                                                                                                                                                                                                                              :      6.9703:      4.1300:      1.9214:      2.2086:      2.0542:     YES     : 1192-52-5
-:N#Cc2nc(Cl)c(c1ccc(C)cc1)n2S(=O)(=O)N(C)C                                                                                                                                                                                                                                                                                                                                                                     :     13.8900:      4.9900:      3.3295:      1.6605:      1.1180:     YES     : 120116-88-3
-:CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC                                                                                                                                                                                                                                                                                                                                                                              :      8.8886:      3.2900:      2.3118:      0.9782:      3.0602:     YES     : 121-75-5
-:CC2(OC(=O)N(Nc1ccccc1)C2=O)c4ccc(Oc3ccccc3)cc4                                                                                                                                                                                                                                                                                                                                                                :     13.3155:      4.4900:      3.2126:      1.2774:      8.1261:     NO      : 131807-57-3
-:ClC(Cl)(Cl)SN2C(=O)c1ccccc1C2=O                                                                                                                                                                                                                                                                                                                                                                               :     11.8543:      4.3000:      2.9153:      1.3847:      4.0657:     YES     : 133-07-3
-:O=C(OCCC)c1cnc(cc1)C(=O)OCCC                                                                                                                                                                                                                                                                                                                                                                                  :      3.0827:      2.4000:      1.1304:      1.2696:      0.0515:     YES     : 136-45-8
-:n1c3ccccc3nc1c2cscn2                                                                                                                                                                                                                                                                                                                                                                                          :      2.3971:      2.5600:      0.9908:      1.5692:      4.0851:     YES     : 148-79-8
-:Clc1cc(cc(Cl)c1C)C(=O)NC(C)(CC)C(=O)CCl                                                                                                                                                                                                                                                                                                                                                                       :      7.6885:      3.3300:      2.0676:      1.2624:      1.0677:     YES     : 156052-68-5
-:O=C(NN(C)C)CCC(=O)O                                                                                                                                                                                                                                                                                                                                                                                           :      0.4418:      0.0300:      0.5930:     -0.5630:      1.0301:     YES     : 1596-84-5
-:O=C1N(Cl)C(=O)N(Br)C1(C)C                                                                                                                                                                                                                                                                                                                                                                                     :      5.0634:      2.5100:      1.5334:      0.9766:      2.0699:     YES     : 16079-88-2
-:S=C3N=CNN3CC(O)(Cc1ccccc1Cl)C2(Cl)CC2                                                                                                                                                                                                                                                                                                                                                                         :     13.3739:      2.2700:      3.2245:     -0.9545:      3.1164:     YES     : 178928-70-6
-:O=S(N)(=O)c1cc(c(c(c1)[N+]([O-])=O)N(CCC)CCC)[N+]([O-])=O                                                                                                                                                                                                                                                                                                                                                     :     14.2134:      2.0300:      3.3953:     -1.3653:      0.1161:     YES     : 19044-88-3
-:Clc1nc(NCC)nc(NC(C)C)n1                                                                                                                                                                                                                                                                                                                                                                                       :      3.0510:      1.6100:      1.1239:      0.4861:      0.0537:     YES     : 1912-24-9
-:Clc1cc(Cl)ccc1OCC(=O)OCC(CC)CCCC                                                                                                                                                                                                                                                                                                                                                                              :      7.8147:      0.5400:      2.0933:     -1.5533:      1.0528:     YES     : 1928-43-4
-:Cc1ccc(cc1)S(=O)(=O)C(I)I                                                                                                                                                                                                                                                                                                                                                                                     :      8.0700:      3.5100:      2.1452:      1.3648:      5.0583:     YES     : 20018-09-1
-:O=C1C(=NN=C(SC)N1N)C(C)(C)C                                                                                                                                                                                                                                                                                                                                                                                   :      4.6632:      0.4500:      1.4520:     -1.0020:      1.0858:     YES     : 21087-64-9
-:ClC1(C(Cl)=C(Cl)C(Cl)=C1Cl)C2(Cl)C(Cl)=C(Cl)C(Cl)=C2Cl                                                                                                                                                                                                                                                                                                                                                        :     17.6619:      3.9800:      4.0970:     -0.1170:      2.1075:     YES     : 2227-17-0
-:Cc1nc(nc(OC(=O)N(C)C)c1C)N(C)C                                                                                                                                                                                                                                                                                                                                                                                :      4.2448:      0.4800:      1.3668:     -0.8868:      0.0669:     YES     : 23103-98-2
-:Clc2cccc(Cl)c2C(=O)NCc1ncc(cc1Cl)C(F)(F)F                                                                                                                                                                                                                                                                                                                                                                     :      7.2419:      3.0400:      1.9767:      1.0633:      0.1116:     YES     : 239110-15-7
-:C\C=C\C2C(C(=O)OCc1c(F)c(F)c(COC)c(F)c1F)C2(C)C                                                                                                                                                                                                                                                                                                                                                               :     10.7876:      5.4800:      2.6982:      2.7818:      1.1501:     YES     : 240494-70-6
-:Clc1cc(Cl)ccc1OCC(=O)OCCCCCC(C)C                                                                                                                                                                                                                                                                                                                                                                              :      7.8147:      1.1800:      2.0933:     -0.9133:      1.0528:     YES     : 25168-26-7
-:O=C(OC)C3(O)c1ccccc1c2ccc(Cl)cc23                                                                                                                                                                                                                                                                                                                                                                             :     12.8059:      1.9900:      3.1089:     -1.1189:      2.0849:     YES     : 2536-31-4
-:ClC(Cl)(Cl)c1nc(OCC)sn1                                                                                                                                                                                                                                                                                                                                                                                       :      4.7181:      2.5100:      1.4631:      1.0469:      4.0360:     YES     : 2593-15-9
-:O=C1C=CSN1CCCCCCCC                                                                                                                                                                                                                                                                                                                                                                                            :      4.7373:      3.5100:      1.4671:      2.0429:      1.0669:     YES     : 26530-20-1
-:CSc2nc(NC1CC1)nc(NC(C)(C)C)n2                                                                                                                                                                                                                                                                                                                                                                                 :      4.8768:      2.4800:      1.4954:      0.9846:      1.0908:     YES     : 28159-98-0
-:O=C(OCc2cc(Cc1ccccc1)oc2)[C@@H]3[C@@H](/C=C(\C)C)C3(C)C                                                                                                                                                                                                                                                                                                                                                       :     14.2427:      5.7400:      3.4013:      2.3387:      9.1339:     NO      : 28434-01-7
-:Clc1cc(Cl)c(Cl)nc1OP(=S)(OCC)OCC                                                                                                                                                                                                                                                                                                                                                                              :     12.0631:      4.1100:      2.9578:      1.1522:      4.0661:     YES     : 2921-88-2
-:O=C(C)NP(=O)(OC)SC                                                                                                                                                                                                                                                                                                                                                                                            :      3.6990:     -0.6000:      1.2558:     -1.8558:      3.0396:     YES     : 30560-19-1
-:CCCOP(=S)(OP(=S)(OCCC)OCCC)OCCC                                                                                                                                                                                                                                                                                                                                                                               :      8.7214:      3.5700:      2.2778:      1.2922:      6.0602:     NO      : 3244-90-4
-:COP(=S)(OC)Oc1ccc(cc1)Sc2ccc(cc2)OP(=S)(OC)OC                                                                                                                                                                                                                                                                                                                                                                 :     18.3935:      1.6900:      4.2459:     -2.5559:      7.1131:     NO      : 3383-96-8
-:Clc2ccc(NC(=O)NC(=O)c1c(F)cccc1F)cc2                                                                                                                                                                                                                                                                                                                                                                          :      3.6792:      0.3500:      1.2517:     -0.9017:      1.0875:     YES     : 35367-38-5
-:Clc1ccc(cc1)C(c2ccccc2)C(=O)C4C(=O)c3ccccc3C4=O                                                                                                                                                                                                                                                                                                                                                               :     13.8574:      2.9200:      3.3229:     -0.4029:      6.1357:     NO      : 3691-35-8
-:Brc1cc(cc(Br)c1OC(=O)CCC)C#N                                                                                                                                                                                                                                                                                                                                                                                  :     13.3114:      4.0800:      3.2118:      0.8682:      4.0857:     YES     : 3861-41-4
-:Brc1cc(Cl)c(OP(=O)(OCC)SCCC)cc1                                                                                                                                                                                                                                                                                                                                                                               :     12.6533:      4.1700:      3.0779:      1.0921:      4.0698:     YES     : 41198-08-7
-:O=C1OCC(CC)O1                                                                                                                                                                                                                                                                                                                                                                                                 :      1.6478:     -0.6000:      0.8384:     -1.4384:      2.0241:     YES     : 4437-85-8
-:Cc2cc(C)nc(Nc1ccccc1)n2                                                                                                                                                                                                                                                                                                                                                                                       :      8.6471:      1.2900:      2.2626:     -0.9726:      1.0623:     YES     : 53112-28-0
-:S=C1SCN(C)CN1C                                                                                                                                                                                                                                                                                                                                                                                                :      4.4008:      1.0000:      1.3986:     -0.3986:      1.0583:     YES     : 533-74-4
-:O=C(NCCCC)OCC#CI                                                                                                                                                                                                                                                                                                                                                                                              :      3.2339:      3.5900:      1.1611:      2.4289:      2.0489:     YES     : 55406-53-6
-:Clc1cc(Cl)c(Cl)nc1OP(=S)(OC)OC                                                                                                                                                                                                                                                                                                                                                                                :     11.7194:      4.4100:      2.8878:      1.5222:      4.0629:     YES     : 5598-13-0
-:O=[N+]([O-])\C=C1\NCCCS1                                                                                                                                                                                                                                                                                                                                                                                      :      5.4711:      0.1400:      1.6164:     -1.4764:      4.0778:     YES     : 58842-20-9
-:Clc1nc(NCC)nc(NC(C)(C)C)n1                                                                                                                                                                                                                                                                                                                                                                                    :      3.4006:      1.8300:      1.1951:      0.6349:      0.0573:     YES     : 5915-41-3
-:CN(SN(C)C(=O)O\N=C(\C)SC)C(=O)O\N=C(\C)SC                                                                                                                                                                                                                                                                                                                                                                     :      8.8011:      2.0100:      2.2940:     -0.2840:      7.1356:     NO      : 59669-26-0
-:COP(=O)(OC)O\C=C(\Cl)Cl                                                                                                                                                                                                                                                                                                                                                                                       :      3.4917:      3.3400:      1.2136:      2.1264:      6.0469:     NO      : 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                                                                                                                                                                                                                                                                                                                                         :     13.4573:      3.4900:      3.2415:      0.2485:      7.2741:     NO      : 67485-29-4
-:Cl\C(=C/C3C(C(=O)OC(C#N)c2cccc(Oc1ccccc1)c2)C3(C)C)C(F)(F)F                                                                                                                                                                                                                                                                                                                                                   :     24.5326:      5.9200:      5.4952:      0.4248:      2.2205:     YES     : 68085-85-8
-:Clc3cc(ccc3NC(C(=O)OC(C#N)c2cccc(Oc1ccccc1)c2)C(C)C)C(F)(F)F                                                                                                                                                                                                                                                                                                                                                  :     16.7021:      5.2400:      3.9018:      1.3382:      1.2018:     YES     : 69409-94-5
-:O=C2CN(CC#C)C(=O)N2COC(=O)C1C(/C=C(\C)C)C1(C)C                                                                                                                                                                                                                                                                                                                                                                :      9.2142:      3.9000:      2.3780:      1.5220:      2.1389:     YES     : 72963-72-5
-:CCC\C(NOCC)=C1/C(=O)CC(CC(C)SCC)CC1=O                                                                                                                                                                                                                                                                                                                                                                         :     11.4386:      0.2800:      2.8307:     -2.5507:      2.1156:     YES     : 74051-80-2
-:C\C(C)=C/C3C(C(=O)OCN2C(=O)C=1CCCCC=1C2=O)C3(C)C                                                                                                                                                                                                                                                                                                                                                              :     16.4057:      4.9500:      3.8414:      1.1086:      3.1745:     YES     : 7696-12-0
-:CCC12COCN2COC1                                                                                                                                                                                                                                                                                                                                                                                                :      1.2449:     -0.1900:      0.7564:     -0.9464:      2.0319:     YES     : 7747-35-5
-:CC(O)(C=C)CC\C=C(\C)C                                                                                                                                                                                                                                                                                                                                                                                         :      1.5307:      0.7300:      0.8145:     -0.0845:      1.0649:     YES     : 78-70-6
-:CCOc1ccc(cc1)C(C)(C)COCc3cc(Oc2ccccc2)ccc3                                                                                                                                                                                                                                                                                                                                                                    :     16.3528:      5.0600:      3.8307:      1.2293:      0.1349:     YES     : 80844-07-1
-:C[C@@]1(N=C(NC1=O)c2ncc(CC)cc2C(=O)O)C(C)C                                                                                                                                                                                                                                                                                                                                                                    :      2.6408:     -0.0800:      1.0404:     -1.1204:      1.0908:     YES     : 81335-77-5
-:CN2SC=1CCCC=1C2=O                                                                                                                                                                                                                                                                                                                                                                                             :      5.3505:      2.2400:      1.5918:      0.6482:      3.0704:     YES     : 82633-79-2
-:C=C(C)[C@@H]2Oc3ccc1C(=O)[C@H]4c5cc(OC)c(OC)cc5OC[C@H]4Oc1c3C2                                                                                                                                                                                                                                                                                                                                                :     14.6012:      5.1500:      3.4742:      1.6758:     16.1341:     NO      : 83-79-4
-:Cc1cc(C)nn1CO                                                                                                                                                                                                                                                                                                                                                                                                 :      5.9857:      0.0100:      1.7211:     -1.7111:      1.0368:     YES     : 85264-33-1
-:O=C(Nc1nc(cc(OC(F)F)n1)OC(F)F)NS(=O)(=O)c2ccccc2C(=O)OC                                                                                                                                                                                                                                                                                                                                                       :      8.8765:      0.3500:      2.3093:     -1.9593:      2.1495:     YES     : 86209-51-0
-:O=C(O)Cc2cccc1ccccc12                                                                                                                                                                                                                                                                                                                                                                                         :      6.7227:      0.8200:      1.8711:     -1.0511:      1.0484:     YES     : 86-87-3
-:FC(F)c4nn(C)cc4C(=O)Nc3ccccc3C2CC2C1CC1                                                                                                                                                                                                                                                                                                                                                                       :     12.4778:      2.5200:      3.0421:     -0.5221:      9.1384:     NO      : 874967-67-6
-:Clc1c(O)c(Cl)c(Cl)c(Cl)c1Cl                                                                                                                                                                                                                                                                                                                                                                                   :     10.1462:      3.5500:      2.5677:      0.9823:      0.0445:     YES     : 87-86-5
-:Cl\C(=C/[C@@H]3[C@H](C(=O)O[C@@H](C#N)c2cccc(Oc1ccccc1)c2)C3(C)C)C(F)(F)F                                                                                                                                                                                                                                                                                                                                     :     20.3105:      6.2700:      4.6360:      1.6340:      7.1932:     NO      : 91465-08-6
-:CCOc1ccc2NC(C)(C)C=C(C)c2c1                                                                                                                                                                                                                                                                                                                                                                                   :      4.1052:      1.0800:      1.3384:     -0.2584:      1.0579:     YES     : 91-53-2
-:S=P(Sc1ccccc1)(CC)OCC                                                                                                                                                                                                                                                                                                                                                                                         :      8.7736:      3.6900:      2.2884:      1.4016:      4.0510:     YES     : 944-22-9
-:Clc1cc(Cl)ccc1OCC(=O)O                                                                                                                                                                                                                                                                                                                                                                                        :      5.9419:     -0.2100:      1.7122:     -1.9222:      1.0392:     YES     : 94-75-7
-:Clc1cc(Cl)ccc1OCC(=O)OCCCC                                                                                                                                                                                                                                                                                                                                                                                    :      6.4226:      2.8400:      1.8100:      1.0300:      1.0451:     YES     : 94-80-4
-:O=C(OCC)C1CC(=O)/C(C(=O)C1)=C(/O)C2CC2                                                                                                                                                                                                                                                                                                                                                                        :      6.6413:      0.5800:      1.8545:     -1.2745:      1.0954:     YES     : 95266-40-3
-:CC[C@H](C)SP(=O)(S[C@@H](C)CC)OCC                                                                                                                                                                                                                                                                                                                                                                             :      8.2447:      3.3100:      2.1808:      1.1292:      5.0496:     YES     : 95465-99-9
-:CC(C)(C)N2N=CC(SCc1ccc(cc1)C(C)(C)C)=C(Cl)C2=O                                                                                                                                                                                                                                                                                                                                                                :     11.6260:      5.2000:      2.8688:      2.3312:      3.0973:     YES     : 96489-71-3
-:CC(CC)SP(=O)(OCC)N1CCSC1=O                                                                                                                                                                                                                                                                                                                                                                                    :     10.6115:      0.4100:      2.6624:     -2.2524:      3.0865:     YES     : 98886-44-3
#:CCCc1cc2OCOc2cc1COCCOCCOCCCC                                                                                                                                                                                                                                                                                                                                                                                  :      6.6639:      1.7400:      1.8591:     -0.1191:      1.0663:     YES     : 51-03-6
#:Clc1cc(NC(=O)OC(C)C)ccc1                                                                                                                                                                                                                                                                                                                                                                                      :      3.5863:      1.5700:      1.2328:      0.3372:      0.0428:     YES     : 101-21-3
#:O=C\C=C\c1ccccc1                                                                                                                                                                                                                                                                                                                                                                                              :      3.6355:      1.9000:      1.2429:      0.6571:      1.0666:     YES     : 104-55-2
#:O=C(OCC#C)[C@@H](C)Oc1ccc(cc1)Oc2ncc(Cl)cc2F                                                                                                                                                                                                                                                                                                                                                                  :     12.7481:      2.9500:      3.0971:     -0.1471:      2.1116:     YES     : 105512-06-9
#:O=C(O)CCCCCCCC                                                                                                                                                                                                                                                                                                                                                                                                :      1.7757:      0.2400:      0.8644:     -0.6244:      0.0212:     YES     : 112-05-0
#:CC(C)(C)c1nc(SCC(=O)OCC)n(n1)C(=O)N(C)C                                                                                                                                                                                                                                                                                                                                                                       :     13.8730:      2.7700:      3.3261:     -0.5561:      0.0866:     YES     : 112143-82-5
#:CC(C)Oc1ccccc1OC(=O)NC                                                                                                                                                                                                                                                                                                                                                                                        :      4.2229:      1.7500:      1.3624:      0.3876:      1.0452:     YES     : 114-26-1
#:Clc3ccc(CCC(Cn1cncn1)(C#N)c2ccccc2)cc3                                                                                                                                                                                                                                                                                                                                                                        :      9.2128:      2.3500:      2.3778:     -0.0278:      1.1477:     YES     : 114369-43-6
#:OC(c1ccc(Cl)cc1)(c2ccc(Cl)cc2)C(Cl)(Cl)Cl                                                                                                                                                                                                                                                                                                                                                                     :     16.3703:      3.4800:      3.8342:     -0.3542:      0.0784:     YES     : 115-32-2
#:CC(C)Cc1c(c(nc(C(F)F)c1C(=O)OC)C(F)(F)F)C2=NCCS2                                                                                                                                                                                                                                                                                                                                                              :     10.6572:      2.0700:      2.6717:     -0.6017:      2.1439:     YES     : 117718-60-2
#:Clc1ccc(cc1)Oc2ccc(c(Cl)c2)[C@@]4(Cn3ncnc3)OC[C@@H](C)O4                                                                                                                                                                                                                                                                                                                                                      :     11.4634:      2.5800:      2.8357:     -0.2557:     11.1139:     NO      : 119446-68-3
#:Oc2ccc(Cl)cc2Cc1ccccc1                                                                                                                                                                                                                                                                                                                                                                                        :     10.5348:      2.4800:      2.6468:     -0.1668:      0.0583:     YES     : 120-32-1
#:Clc1cc(Cl)ccc1OC(C)C(=O)O                                                                                                                                                                                                                                                                                                                                                                                     :      6.8183:      2.6700:      1.8905:      0.7795:      1.0422:     YES     : 120-36-5
#:c1ccccc1Nc2ccccc2                                                                                                                                                                                                                                                                                                                                                                                             :      6.6014:      1.8900:      1.8464:      0.0436:      1.0461:     YES     : 122-39-4
#:Fc1ccc(cc1)Oc2ccnc3cc(Cl)cc(Cl)c23                                                                                                                                                                                                                                                                                                                                                                            :     11.3437:      3.0600:      2.8114:      0.2486:      2.1078:     YES     : 124495-18-7
#:Clc1ccc(cc1)CC3CCC(C(C)C)C3(O)Cn2cncn2                                                                                                                                                                                                                                                                                                                                                                        :      7.5309:      2.3400:      2.0355:      0.3045:      2.1171:     YES     : 125225-28-7
#:O=C(Nc1ccc(O)c(Cl)c1Cl)C2(C)CCCCC2                                                                                                                                                                                                                                                                                                                                                                            :     10.6457:      2.3500:      2.6693:     -0.3193:      1.0609:     YES     : 126833-17-8
#:O=C(OCC)C(Cl)Cc1cc(c(F)cc1Cl)N2N=C(C)N(C2=O)C(F)F                                                                                                                                                                                                                                                                                                                                                             :      8.0343:      2.4100:      2.1379:      0.2721:      3.1131:     YES     : 128639-02-1
#:O=C(SC)c1cccc2nnsc12                                                                                                                                                                                                                                                                                                                                                                                          :      6.8862:      2.3800:      1.9043:      0.4757:      5.0538:     YES     : 135158-54-2
#:O=C(OCC)C2(C)CC(=NN2c1ccc(Cl)cc1Cl)C(=O)OCC                                                                                                                                                                                                                                                                                                                                                                   :      9.4081:      1.9500:      2.4175:     -0.4675:      2.0773:     YES     : 135590-91-9
#:O=C(Oc1cccc(c1)NC(=O)OCC)Nc2ccccc2                                                                                                                                                                                                                                                                                                                                                                            :      5.7548:      2.2500:      1.6741:      0.5759:      1.0763:     YES     : 13684-56-5
#:O=C(Oc1cccc(c1)NC(=O)OC)Nc2cc(C)ccc2                                                                                                                                                                                                                                                                                                                                                                          :      6.4537:      2.3300:      1.8163:      0.5137:      1.0771:     YES     : 13684-63-4
#:O=C(COc1nnc(s1)C(F)(F)F)N(c2ccc(F)cc2)C(C)C                                                                                                                                                                                                                                                                                                                                                                   :      5.8095:      2.0200:      1.6852:      0.3348:      4.1248:     YES     : 142459-58-3
#:O=C(OC)/C(=N\OC)c2ccccc2COc1ccccc1C                                                                                                                                                                                                                                                                                                                                                                           :     10.3021:      3.2200:      2.5994:      0.6206:      2.0963:     YES     : 143390-89-0
#:ClCC(=O)N(COC)c1c(cccc1CC)CC                                                                                                                                                                                                                                                                                                                                                                                  :      5.6976:      2.1800:      1.6625:      0.5175:      1.0508:     YES     : 15972-60-8
#:COc1nc(NC(C)C)nc(NC(C)C)n1                                                                                                                                                                                                                                                                                                                                                                                    :      5.4650:      1.0500:      1.6151:     -0.5651:      0.0603:     YES     : 1610-18-0
#:Cc1csc(C)c1N(C(C)COC)C(=O)CCl                                                                                                                                                                                                                                                                                                                                                                                 :      7.0424:      1.6400:      1.9361:     -0.2961:      4.0492:     YES     : 163515-14-8
#:CC(C)(/C=N/OC(=O)NC)S(C)(=O)=O                                                                                                                                                                                                                                                                                                                                                                                :      4.6828:      0.7200:      1.4560:     -0.7360:      2.0758:     YES     : 1646-88-4
#:C\C(=N\OC(=O)NC)SC                                                                                                                                                                                                                                                                                                                                                                                            :      2.1176:      1.6800:      0.9340:      0.7460:      2.0671:     YES     : 16752-77-5
#:Brc1cc(cc(Br)c1O)C#N                                                                                                                                                                                                                                                                                                                                                                                          :     11.8962:      2.1200:      2.9238:     -0.8038:      4.0740:     YES     : 1689-84-5
#:FC(F)(F)Oc1ccc(cc1)N(C(=O)OC)C(=O)N2N=C3c4ccc(Cl)cc4CC3(OC2)C(=O)OC                                                                                                                                                                                                                                                                                                                                           :     13.6011:      2.9100:      3.2707:     -0.3607:     10.1780:     NO      : 173584-44-6
#:O=C(Nc1ccsc1C(C)CC(C)C)c2cn(C)nc2C(F)(F)F                                                                                                                                                                                                                                                                                                                                                                     :      8.9919:      2.9700:      2.3328:      0.6372:      4.1085:     YES     : 183675-82-3
#:CC(C)N(CCC(=O)OCC)SN(C)C(=O)Oc1cccc2CC(C)(C)Oc12                                                                                                                                                                                                                                                                                                                                                              :     11.5615:      3.6200:      2.8557:      0.7643:      2.0972:     YES     : 1861-40-1
#:O=C(SCCC)N(CCC)CCC                                                                                                                                                                                                                                                                                                                                                                                            :      4.6440:      1.7600:      1.4481:      0.3119:      0.0439:     YES     : 1929-77-7
#:O=C(Nc1cc(ccc1)C(F)(F)F)N(C)C                                                                                                                                                                                                                                                                                                                                                                                 :      1.9635:      0.9500:      0.9026:      0.0474:      1.0820:     YES     : 2164-17-2
#:Cl/C(Cl)=C(/Cl)CSC(=O)N(C(C)C)C(C)C                                                                                                                                                                                                                                                                                                                                                                           :     11.4433:      2.4000:      2.8316:     -0.4316:      2.0779:     YES     : 2303-17-5
#:S=C(Nc1ccccc1NC(=S)NC(=O)OC)NC(=O)OC                                                                                                                                                                                                                                                                                                                                                                          :      6.3380:      1.4900:      1.7928:     -0.3028:      1.0902:     YES     : 23564-05-8
#:S=P(Oc1ccccc1C(=O)OC(C)C)(NC(C)C)OCC                                                                                                                                                                                                                                                                                                                                                                          :      9.0805:      2.2800:      2.3508:     -0.0708:      3.0730:     YES     : 25311-71-1
#:O=C2NSc1ccccc12                                                                                                                                                                                                                                                                                                                                                                                               :      5.2261:      1.9800:      1.5665:      0.4135:      4.0342:     YES     : 2634-33-5
#:CC2CCOB(OC(C)CCOB1OCCC(C)O1)O2                                                                                                                                                                                                                                                                                                                                                                                :      4.4856:      0.6100:      1.4158:     -0.8058:      9.0350:     NO      : 2665-13-6
#:FC(F)(F)c1cc(ccc1)N2N=CC(NC)=C(Cl)C2=O                                                                                                                                                                                                                                                                                                                                                                        :      2.4035:      1.5700:      0.9922:      0.5778:      4.0935:     YES     : 27314-13-2
#:Clc1ccc(CSC(=O)N(CC)CC)cc1                                                                                                                                                                                                                                                                                                                                                                                    :      7.8660:      2.3500:      2.1037:      0.2463:      0.0615:     YES     : 28249-77-6
#:ClC(Cl)C(Cl)(Cl)SN1C(=O)[C@H]2CC=CC[C@H]2C1=O                                                                                                                                                                                                                                                                                                                                                                 :     14.8983:      2.8400:      3.5347:     -0.6947:      4.0951:     YES     : 2939-80-2
#:O=S(CCSP(=O)(OC)OC)CC                                                                                                                                                                                                                                                                                                                                                                                         :      8.1302:      2.5300:      2.1575:      0.3725:      3.0461:     YES     : 301-12-2
#:O=C(Oc1cc(C)c(c(C)c1)N(C)C)NC                                                                                                                                                                                                                                                                                                                                                                                 :      4.6565:      1.2000:      1.4506:     -0.2506:      0.0570:     YES     : 315-18-4
#:Cc1cc(OP(=S)(OCC)OCC)nc(n1)C(C)C                                                                                                                                                                                                                                                                                                                                                                              :     12.4999:      2.8800:      3.0467:     -0.1667:      3.0710:     YES     : 333-41-5
#:[O-][N+](=O)c1cc(cc([N+]([O-])=O)c1NC(C)CC)C(C)(C)C                                                                                                                                                                                                                                                                                                                                                           :     14.5260:      2.9000:      3.4589:     -0.5589:      0.0937:     YES     : 33629-47-9
#:OCCSCCCCCCCC                                                                                                                                                                                                                                                                                                                                                                                                  :      5.0299:      1.8200:      1.5266:      0.2934:      0.0322:     YES     : 3547-33-9
#:CCOP(=S)(OCC)OP(=S)(OCC)OCC                                                                                                                                                                                                                                                                                                                                                                                   :      8.0338:      2.5100:      2.1379:      0.3721:      6.0538:     NO      : 3689-24-5
#:ClCC(=O)N(CC(=O)OCC)c1c(cccc1CC)CC                                                                                                                                                                                                                                                                                                                                                                            :      6.3540:      2.0400:      1.7960:      0.2440:      1.0595:     YES     : 38727-55-8
#:CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n2cncn2                                                                                                                                                                                                                                                                                                                                                                          :      7.6569:      1.8600:      2.0612:     -0.2012:      0.0812:     YES     : 43121-43-3
#:C/C(C)=C\CCC(\C)=C\CCC(\C)=C\CO                                                                                                                                                                                                                                                                                                                                                                               :      7.6227:      2.0900:      2.0542:      0.0358:      2.1389:     YES     : 4602-84-0
#:Clc2cc(Cl)ccc2Oc1ccc(OC(C)C(=O)OC)cc1                                                                                                                                                                                                                                                                                                                                                                         :     11.3969:      2.2800:      2.8222:     -0.5422:      1.0724:     YES     : 51338-27-3
#:OC3C(C)=CC4C(=O)OC1CC(OC2(C1)CCC(C)C(CC)O2)CC=C(C)CC(C)C=CC=C5COC3C45O                                                                                                                                                                                                                                                                                                                                        :     15.3292:      5.0800:      3.6224:      1.4576:     12.1789:     NO      : 51596-11-3
#:CC(C)CCCCCCCCCCCCCCCOCCOCCO                                                                                                                                                                                                                                                                                                                                                                                   :      4.5949:      0.5600:      1.4381:     -0.8781:      0.0382:     YES     : 52292-17-8
#:OC(C(Cl)(Cl)Cl)P(=O)(OC)OC                                                                                                                                                                                                                                                                                                                                                                                    :      6.4156:      2.1600:      1.8086:      0.3514:      3.0334:     YES     : 52-68-6
#:Cl\C=C/CCl                                                                                                                                                                                                                                                                                                                                                                                                    :      5.3374:      1.4500:      1.5892:     -0.1392:      2.0359:     YES     : 542-75-6
#:CC(C)(C)[C@@H](O)[C@H](Oc1ccc(Cl)cc1)n2cncn2                                                                                                                                                                                                                                                                                                                                                                  :      6.1325:      1.3200:      1.7510:     -0.4310:      2.0761:     YES     : 55219-65-3
#:S=P(SCSP(=S)(OCC)OCC)(OCC)OCC                                                                                                                                                                                                                                                                                                                                                                                 :     13.7254:      2.8900:      3.2960:     -0.4060:      6.0751:     NO      : 563-12-2
#:N#C\C(=N\OC)C(=O)NC(=O)NCC                                                                                                                                                                                                                                                                                                                                                                                    :      1.0287:      0.5100:      0.7124:     -0.2024:      2.0912:     YES     : 57966-95-7
#:O[C@@](c1ccccc1Cl)(c2cncnc2)c3ccc(Cl)cc3                                                                                                                                                                                                                                                                                                                                                                      :      9.4366:      2.0300:      2.4233:     -0.3933:      1.1173:     YES     : 60168-88-9
#:Clc1cc(Cl)c(Cl)nc1OCC(=O)OCCOCCCC                                                                                                                                                                                                                                                                                                                                                                             :      9.7886:      2.7400:      2.4949:      0.2451:      1.0589:     YES     : 64700-56-7
#:CC(C)Oc1cccc(c1)NC(=O)c2ccccc2C(F)(F)F                                                                                                                                                                                                                                                                                                                                                                        :      7.0553:      1.7800:      1.9387:     -0.1587:      0.1037:     YES     : 66332-96-5
#:CC2CN(CC(C)Cc1ccc(cc1)C(C)(C)C)CC(C)O2                                                                                                                                                                                                                                                                                                                                                                        :      8.5815:      1.9400:      2.2493:     -0.3093:      1.0641:     YES     : 67564-91-4
#:Clc2cc(NC(=O)Nc1ccccc1)ccn2                                                                                                                                                                                                                                                                                                                                                                                   :      1.1663:      1.4300:      0.7404:      0.6896:      1.0642:     YES     : 68157-60-8
#:C/C(C)=C\CCC(\C)=C\CCC(C)(O)C=C                                                                                                                                                                                                                                                                                                                                                                               :      6.8286:      2.0900:      1.8926:      0.1974:      1.1088:     YES     : 7212-44-4
#:CCCN(CCC)C(=O)SCC                                                                                                                                                                                                                                                                                                                                                                                             :      3.6205:      0.9800:      1.2398:     -0.2598:      0.0405:     YES     : 759-94-4
#:CCCCSP(=O)(SCCCC)SCCCC                                                                                                                                                                                                                                                                                                                                                                                        :     11.2215:      2.2700:      2.7865:     -0.5165:      3.0682:     YES     : 78-48-8
#:[O-][N+](=O)c2cc(c(Cl)c(c2Nc1ncc(cc1Cl)C(F)(F)F)[N+]([O-])=O)C(F)(F)F                                                                                                                                                                                                                                                                                                                                         :     14.6815:      3.6300:      3.4906:      0.1394:      2.1795:     YES     : 79622-59-6
#:Clc1c(c(Cl)c(Cl)c(Cl)c1Cl)[N+]([O-])=O                                                                                                                                                                                                                                                                                                                                                                        :     14.0652:      2.9700:      3.3652:     -0.3952:      0.0695:     YES     : 82-68-8
#:O=C(OC)c1nc(nc(N)c1Cl)C2CC2                                                                                                                                                                                                                                                                                                                                                                                   :      6.8644:      1.2100:      1.8999:     -0.6899:      0.0550:     YES     : 858954-83-3
#:Clc1cc(Cl)ccc1O[C@H](C)C(=O)OCC(CC)CCCC                                                                                                                                                                                                                                                                                                                                                                       :      8.3117:      1.6400:      2.1944:     -0.5544:      2.0544:     YES     : 865363-39-9
#:Cc1csc(C)c1N(C(=O)CCl)[C@@H](C)COC                                                                                                                                                                                                                                                                                                                                                                            :      6.5226:      2.0300:      1.8303:      0.1997:      5.0494:     YES     : 87674-68-8
#:Oc1cc(C)c(Cl)c(C)c1                                                                                                                                                                                                                                                                                                                                                                                           :      8.3875:      2.3100:      2.2098:      0.1002:      0.0360:     YES     : 88-04-0
#:Oc2ccccc2c1ccccc1                                                                                                                                                                                                                                                                                                                                                                                             :      6.9200:      1.6300:      1.9112:     -0.2812:      0.0484:     YES     : 90-43-7
#:c1cccc2ccccc12                                                                                                                                                                                                                                                                                                                                                                                                :      5.3087:      1.8100:      1.5833:      0.2267:      1.0327:     YES     : 91-20-3
#:CC(C)(C)c1ncc(OP(=S)(OCC)OC(C)C)cn1                                                                                                                                                                                                                                                                                                                                                                           :      6.9717:      2.1600:      1.9217:      0.2383:      3.0641:     YES     : 96182-53-5
#:FC(F)(F)c1nc(c(c(CC(C)C)c1C(=O)SC)C(=O)SC)C(F)F                                                                                                                                                                                                                                                                                                                                                               :     12.8951:      2.9400:      3.1271:     -0.1871:      1.1409:     YES     : 97886-45-8
