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



SMILES is used in the model

Data from SMILES-file (#TrainingSet.txt)
Threshold=3
The number of active SMILES attributes (ASA) =169

Index of ideality of correlation (IIC) has been involved
for the Monte Carlo optimization, IIC-weight = 0.3000)
IIC style is 0

Correlation Intensity Index (CII) has been involved
for the Monte Carlo optimization, CII-weight = 0.3000)
CII style is 0

CORRELATION BALANCE is used

Sk are used
SSk are used




IMPORTANT: In the case of classic scheme W%=N101/Nall, otherwise W%=N111/Nall
Percent of ASA with presence in all sets (W%) =51

Defect of Split = 38.9249

Intercept (c0) and slope (c1) calculated for each set individually:
Training set   : c0=  -1.59894 c1=   1.67549
InvTraining set: c0=  -4.54609 c1=   1.95730
Calibration set: c0=  -0.94624 c1=   1.63111

Slope and intesept calculated with training set give the model:

Endpoint =  -1.5989406 ( 0.1547075) +    1.6754926 ( 0.0102699) * DCW(3,15)

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

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=  5.6 Max= 36.3 Middle= 21.0

n           =      90
r2          =    0.9159
r02         =    0.9125
rr02        =    0.9152
(r2-r02)/r2 =    0.0036 should be < 0.1 [1]
(r2-rr02)/r2=    0.0008 should be < 0.1 [1]
k           =    0.9962 should be 0.85 <  k < 1.15 [1]
kk          =    0.9999 should be 0.85 < kk < 1.15 [1]
Rm2(test)   =    0.8630 should be > 0.5 [2]

n           =      90
r2          =    0.9159
r02         =    0.9152
rr02        =    0.9125
(r2-r02)/r2 =    0.0008 should be < 0.1 [1]
(r2-rr02)/r2=    0.0036 should be < 0.1 [1]
k           =    0.9999 should be 0.85 <  k < 1.15 [1]
kk          =    0.9962 should be 0.85 < kk < 1.15 [1]
R*m2(test)  =    0.8915 should be > 0.5 [2]

Average Rm2 = 0.8773 should be larger 0.5 [3]
Delta Rm2 = 0.0285 should be lower 0.2 [3]
$$$
        :  n :  R2   :  CCC  :  IIC  :  CII  :  Q2   : 5-fold:  Q2F1 :  Q2F2 :  Q2F3 : <Rm2> :  RMSE  :    MAE :  F     
ActivTRN:  92: 0.7429: 0.8525: 0.8252: 0.8565: 0.7321: 0.7287:       :       :       :       :    3.54:    3.03:      260
Pass TRN:  87: 0.7539: 0.8191: 0.6804: 0.8358: 0.7435: 0.7377:       :       :       :       :    3.72:    3.19:      260
Calib   :  90: 0.9159: 0.9569: 0.9569: 0.9512: 0.9117: 0.9114: 0.9166: 0.9152: 0.9591: 0.8773:    1.41:    1.14:      958

Training set is indicated by    +;
Invisisble training set is indicated by -;
Calibration set is 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 ] =       0.7745
 :SMILES                                                                                        :   DCW(3,15):        Expr:        Calc:   Expr-Calc:DefectSMILES: Dom.Applic.: Blk/All : ID 
+:CCc1nc(OCC)cc(OP(=S)(OC)OC)n1                                                                 :    13.00832:     17.9200:     20.1964:     -2.2764:      0.0771: OK         :        0: 1
+:Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@@H]1Cl                                        :    10.81774:     20.3100:     16.5261:      3.7839:      0.0766: OK         :        0: 7
+:CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC                                                              :    11.35899:     21.5400:     17.4330:      4.1070:      0.0744: OK         :        0: 11
+:CCOP(=S)(OCC)SCCl                                                                             :     8.15639:     10.5300:     12.0670:     -1.5370:      0.0445: OK         :        0: 14
+:c1ccccc1Nc2ccccc2                                                                             :    11.56857:     14.5500:     17.7841:     -3.2341:      0.0507: OK         :        0: 17
+:[O-][N+](=O)c1cc(cc([N+]([O-])=O)c1N(CC(=C)C)CC)C(F)(F)F                                      :    11.92149:     15.0000:     18.3754:     -3.3754:      1.1155: Outlier    :        0: 20
+:Clc2ccccc2CN1OCC(C)(C)C1=O                                                                    :    12.36696:     17.0000:     19.1218:     -2.1218:      0.0765: OK         :        0: 24
+:Cc1cc(OP(=S)(OCC)OCC)nc(n1)C(C)C                                                              :    14.04527:     17.1400:     21.9338:     -4.7938:      0.0846: OK         :        0: 25
+:Clc1ccc(NC(=O)N(C)OC)cc1Cl                                                                    :    13.04717:     22.4400:     20.2615:      2.1785:      0.0478: OK         :        0: 27
+:O=C2OC(=NN2c1cc(OC(C)C)c(Cl)cc1Cl)C(C)(C)C                                                    :    18.18195:     25.0600:     28.8648:     -3.8048:      0.1098: OK         :        0: 38
+:O=C(Nc1ccccc1)c2ccccc2I                                                                       :    15.23231:     29.1400:     23.9227:      5.2173:      2.0504: Outlier    :        0: 46
+:OC(Cn1cncn1)(CCc2ccc(Cl)cc2)C(C)(C)C                                                          :    14.09996:     29.5100:     22.0254:      7.4846:      0.0964: OK         :        0: 49
+:CC=1OCCS(=O)(=O)C=1C(=O)Nc2ccccc2                                                             :    17.11502:     31.0000:     27.0772:      3.9228:      0.0942: OK         :        0: 52
+:Cl\C(Cl)=C/C3C(C(=O)OC(C#N)c2cccc(Oc1ccccc1)c2)C3(C)C                                         :    19.92630:     33.1900:     31.7874:      1.4026:      1.1898: Outlier    :        0: 55
+:CC(C)CN(CC(C)C)C(=O)SCC                                                                       :     8.08219:      9.4900:     11.9427:     -2.4527:      0.0638: OK         :        0: 57
+:ClC(Cl)(Cl)c1cccc(Cl)n1                                                                       :     9.38508:     10.8900:     14.1257:     -3.2357:      0.0389: OK         :        0: 59
+:Clc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl                                                                  :    10.73284:     14.6900:     16.3838:     -1.6938:      0.0348: OK         :        0: 62
+:S=P(SC1OCCOC1SP(=S)(OCC)OCC)(OCC)OCC                                                          :    17.65997:     17.5100:     27.9902:    -10.4802:      0.1132: OK         :        0: 70
+:Clc1cc(cc(Cl)c1N)[N+]([O-])=O                                                                 :    10.72835:     17.8900:     16.3763:      1.5137:      0.0489: OK         :        0: 72
+:CC(C)OC(=O)\C=C(/C)\C=C\C[C@@H](C)CCCC(C)(C)OC                                                :    13.38148:     21.7100:     20.8216:      0.8884:      0.2113: OK         :        0: 85
+:CN(C)S(=O)(=O)N(SC(Cl)(Cl)F)c1ccccc1                                                          :    16.71376:     21.6800:     26.4048:     -4.7248:      0.0676: OK         :        0: 87
+:CS(=O)(=O)Oc1cc2c(cc1)OC(OCC)C2(C)C                                                           :    16.26904:     21.8400:     25.6597:     -3.8197:      0.0752: OK         :        0: 88
+:Clc2cc(Cl)ccc2Oc1ccc(cc1)[N+]([O-])=O                                                         :    15.52706:     26.1200:     24.4165:      1.7035:      0.0573: OK         :        0: 106
+:CSc1cc(Cl)c(cc1Cl)OP(=O)(OCC)OCC                                                              :    15.43086:     26.5200:     24.2554:      2.2646:      0.0665: OK         :        0: 108
+:Fc1ccc(cc1Cl)N(C(=O)c2ccccc2)[C@@H](C)C(=O)OC(C)C                                             :    18.60290:     26.7000:     29.5701:     -2.8701:      1.0949: Outlier    :        0: 110
+:Clc1ccc(SCSP(=S)(OCC)OCC)cc1                                                                  :    16.43692:     27.1900:     25.9410:      1.2490:      0.0602: OK         :        0: 112
+:O=S(=O)(Cc1ccc(Cl)cc1)c2ccc(Cl)cc2                                                            :    16.17438:     28.8800:     25.5011:      3.3789:      0.0567: OK         :        0: 115
+:CCOP(=S)(OCC)SCN1c2ccc(Cl)cc2OC1=O                                                            :    19.93277:     31.2200:     31.7983:     -0.5783:      0.0979: OK         :        0: 120
+:OC(c1ccccc1Cl)(c2cncnc2)c3ccc(Cl)cc3                                                          :    19.85564:     31.6500:     31.6690:     -0.0190:      0.0918: OK         :        0: 122
+:O=C(N(CCOc1c(Cl)cc(Cl)cc1Cl)C(C)C)n2ccnc2                                                     :    17.82498:     33.0700:     28.2667:      4.8033:      0.0974: OK         :        0: 123
+:CCOP(=S)(OCC)Oc1ccc2c(c1)OC(=O)C(Cl)=C2C                                                      :    16.87478:     33.2200:     26.6746:      6.5454:      0.0868: OK         :        0: 124
+:COP(=O)(OC)O\C=C(\Cl)Cl                                                                       :     7.53600:      7.8000:     11.0276:     -3.2276:      0.0950: OK         :        0: 126
+:O=C(SCCC)N(CCC)CCC                                                                            :     8.17237:      9.8200:     12.0938:     -2.2738:      0.0452: OK         :        0: 127
+:Nc1cc(Cl)cc(Cl)c1                                                                             :     8.37153:     11.2000:     12.4275:     -1.2275:      0.0314: OK         :        0: 128
+:Oc2ccccc2c1ccccc1                                                                             :    10.55974:     12.4700:     16.0938:     -3.6238:      0.0338: OK         :        0: 130
+:O=C1NC(=O)[C@@H]2CC=CC[C@H]12                                                                 :    11.00230:     13.3900:     16.8353:     -3.4453:      0.0786: OK         :        0: 131
+:O=C(Oc1ccccc1C(C)CC)NC                                                                        :    10.62479:     14.6000:     16.2028:     -1.6028:      0.0484: OK         :        0: 132
+:Cc2cc(C)nc(Nc1ccccc1)n2                                                                       :    13.42252:     17.2800:     20.8904:     -3.6104:      0.0657: OK         :        0: 136
+:CC(C)OP(=O)(SCc1ccccc1)OC(C)C                                                                 :    14.16546:     18.4400:     22.1352:     -3.6952:      0.0674: OK         :        0: 137
+:Cl[C@@H]1[C@H](Cl)[C@H](Cl)[C@H](Cl)[C@@H](Cl)[C@H]1Cl                                        :    10.81774:     20.7800:     16.5261:      4.2539:      0.0766: OK         :        0: 146
+:Clc2ccc(OS(=O)(=O)c1ccccc1)cc2                                                                :    16.36567:     22.5400:     25.8216:     -3.2816:      1.0493: Outlier    :        0: 151
+:Fc3ccc(NC(=O)c2cccnc2Oc1cccc(c1)C(F)(F)F)c(F)c3                                               :    19.12116:     28.4500:     30.4384:     -1.9884:      1.1398: Outlier    :        0: 166
+:CCC\C(=N\OCC)C1=C(O)CC(CC(C)SCC)CC1=O                                                         :    15.84280:     29.6300:     24.9456:      4.6844:      1.1330: Outlier    :        0: 170
+:Cl\C(Cl)=C/[C@@H]3[C@H](C(=O)O[C@@H](C#N)c2cccc(Oc1ccccc1)c2)C3(C)C                           :    21.67538:     33.3500:     34.7180:     -1.3680:      0.2091: OK         :        0: 177
+:O=S(CCSP(=S)(OCC)OCC)CC                                                                       :    10.93026:      8.4100:     16.7146:     -8.3046:      0.0600: OK         :        0: 182
+:Clc1cc(Cl)c(Cl)c(Cl)c1Cl                                                                      :     9.98926:     11.1100:     15.1380:     -4.0280:      0.0316: OK         :        0: 183
+:Cc1cc(OC(=O)NC)cc(C)c1Br                                                                      :    11.22957:     13.2500:     17.2161:     -3.9661:      1.0534: Outlier    :        0: 186
+:S=P(Oc1cnccn1)(OCC)OCC                                                                        :    12.07695:     14.0400:     18.6359:     -4.5959:      0.0639: OK         :        0: 188
+:COP1(=S)Oc2ccccc2CO1                                                                          :    10.97549:     16.1400:     16.7904:     -0.6504:      1.0543: Outlier    :        0: 192
+:CN(C)C(=O)NC1CCCCCCC1                                                                         :    10.21025:     17.9500:     15.5083:      2.4417:      0.0502: OK         :        0: 198
+:Nc1nc(NC(C)CC)nc(Cl)n1                                                                        :    10.01698:     18.3200:     15.1844:      3.1356:      0.0681: OK         :        0: 201
+:Clc1c(N)cc(Cl)c(Cl)c1Cl                                                                       :    10.60960:     18.5500:     16.1774:      2.3726:      0.0333: OK         :        0: 202
+:Cc1cc(ccc1S(=O)(C)=O)OP(=O)(NC(C)C)OCC                                                        :    18.01325:     31.3400:     28.5821:      2.7579:      0.0833: OK         :        0: 211
+:Clc4ccc(N1C(=O)c3cc(F)ccc3N=C1n2cncn2)c(Cl)c4                                                 :    20.87497:     32.6200:     33.3769:     -0.7569:      4.1386: Outlier    :        0: 213
+:Clc3ccc(CCC(Cn1cncn1)(C#N)c2ccccc2)cc3                                                        :    20.12706:     34.0200:     32.1238:      1.8962:      0.1230: OK         :        0: 214
+:Oc1ccc(CC(C)NC)cc1                                                                            :     9.17460:     21.0100:     13.7730:      7.2370:      0.0364: OK         :        0: 216
+:CC(C)(C)C1=NN=C(SC)N(/N=C/C(C)C)C1=O                                                          :    15.30806:     21.0600:     24.0496:     -2.9896:      1.1712: Outlier    :        0: 217
+:Cc3cc(C)nn3c1nc2ccccc2n1                                                                      :    12.85541:     21.7300:     19.9402:      1.7898:      1.0798: Outlier    :        0: 220
+:Clc1cc(C)c(OCC(=O)OCCOCCCC)cc1                                                                :    12.30440:     22.6100:     19.0170:      3.5930:      0.0634: OK         :        0: 225
+:OC(C)(c1ccc(Cl)cc1)c2ccc(Cl)cc2                                                               :    13.44337:     23.2900:     20.9253:      2.3647:      0.0496: OK         :        0: 228
+:CCCCSP(=O)(SCCCC)SCCCC                                                                        :    12.84032:     24.0800:     19.9149:      4.1651:      0.0583: OK         :        0: 230
+:CCOP(=S)(OCC)N2C(=O)c1ccccc1C2=O                                                              :    16.29750:     24.8200:     25.7074:     -0.8874:      0.0803: OK         :        0: 234
+:Clc1ccc(cc1)C2SC(=O)N(C2C)C(=O)NC3CCCCC3                                                      :    17.74853:     26.4800:     28.1386:     -1.6586:      1.0922: Outlier    :        0: 239
+:Clc2ccc(c1cc(Cl)c(Cl)cc1Cl)c(Cl)c2Cl                                                          :    16.56555:     26.8400:     26.1565:      0.6835:      0.0642: OK         :        0: 240
+:FC(F)(F)c1cc(ccc1)C(c2ccccc2)(c3ccccc3)n4cncn4                                                :    20.24665:     28.3900:     32.3242:     -3.9342:      3.1463: Outlier    :        0: 246
+:Clc1c(cc(Cl)c(Cl)c1Cl)c2cc(Cl)c(Cl)cc2Cl                                                      :    16.88196:     29.0500:     26.6867:      2.3633:      0.0728: OK         :        0: 249
+:O=C1C=3CCCC=3NC(=O)N1C2CCCCC2                                                                 :    17.32924:     29.7000:     27.4361:      2.2639:      3.0913: Outlier    :        0: 252
+:O=[N+]([O-])c1c(C)c(C)c(C)c(c1C(C)(C)C)[N+]([O-])=O                                           :    11.32079:     20.4000:     17.3690:      3.0310:      0.0670: OK         :        0: 257
+:ClC3=C(Cl)[C@@]4(Cl)[C@@H]2[C@@H]([C@@H]1C[C@H]2C=C1)[C@]3(Cl)C4(Cl)Cl                        :    14.17753:     19.6700:     22.1554:     -2.4854:      1.1651: Outlier    :        0: 265
+:O=C1N(C(=O)OC1(C)C=C)c2cc(Cl)cc(Cl)c2                                                         :    14.98882:     20.2900:     23.5147:     -3.2247:      0.0854: OK         :        0: 267
+:Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@@H](Cl)[C@@H](Cl)[C@H]1Cl                                       :    10.65303:     21.1600:     16.2501:      4.9099:      0.0747: OK         :        0: 269
+:[O-][N+](=O)c1c(C)c(C)cc([N+]([O-])=O)c1NC(CC)CC                                              :    13.92953:     22.5900:     21.7399:      0.8501:      0.0720: OK         :        0: 274
+:O=C(Nc1ccccc1)C=2SCCOC=2C                                                                     :    14.28070:     26.2300:     22.3283:      3.9017:      1.0709: Outlier    :        0: 281
+:COP(=S)(OC)SCN2C(=O)c1ccccc1C2=O                                                              :    18.15551:     30.4600:     28.8205:      1.6395:      0.0803: OK         :        0: 292
+:O=C(OCC)c1cn2nc(cc2nc1C)OP(=S)(OCC)OCC                                                        :    19.43229:     31.6000:     30.9597:      0.6403:      0.0988: OK         :        0: 293
+:ClC1=C(OP(=O)(OC)OC)[C@H]2CC=C[C@@H]12                                                        :    12.71238:     13.7800:     19.7006:     -5.9206:      0.0965: OK         :        0: 298
+:CCCN(CC1CC1)c2c(cc(cc2[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O                                      :    12.43124:     17.3600:     19.2295:     -1.8695:      1.1213: Outlier    :        0: 303
+:Clc1ccc(NC(=O)CC)cc1Cl                                                                        :    10.81120:     22.6800:     16.5151:      6.1649:      0.0448: OK         :        0: 310
+:ClCC(=O)N(COCCCC)c1c(cccc1CC)CC                                                               :    13.16623:     23.8200:     20.4610:      3.3590:      0.0622: OK         :        0: 313
+:Clc2ccccc2C(C(Cl)Cl)c1ccc(Cl)cc1                                                              :    14.04116:     24.9400:     21.9269:      3.0131:      0.0565: OK         :        0: 315
+:ClC1=C(Cl)[C@@]2(Cl)C(Cl)(Cl)[C@]1(Cl)[C@H]3[C@@H]2[C@H]4C[C@@H]3[C@@H]5O[C@H]45              :    16.27333:     25.1500:     25.6669:     -0.5169:      2.2131: Outlier    :        0: 316
+:Fc1ccc(cc1Cl)N(C(=O)c2ccccc2)[C@@H](C)C(=O)OC                                                 :    18.30205:     25.9000:     29.0660:     -3.1660:      1.0886: Outlier    :        0: 318
+:S=P(OCC)(Oc1ccc(C#N)cc1)c2ccccc2                                                              :    17.52136:     28.4300:     27.7580:      0.6720:      0.0884: OK         :        0: 320
+:O=C(SCC)N1CCCCCC1                                                                             :    10.09135:     11.9200:     15.3090:     -3.3890:      0.0535: OK         :        0: 326
+:[O-][N+](=O)c1ccc(cc1)Oc2ccc(cc2[N+]([O-])=O)C(F)(F)F                                         :    14.54400:     26.5900:     22.7694:      3.8206:      0.0973: OK         :        0: 337
+:N#Cc3cncc3c1cccc2OC(F)(F)Oc12                                                                 :    16.13907:     28.9300:     25.4420:      3.4880:      0.1342: OK         :        0: 340
+:Clc1ccc(cc1)[C@H](C(C)C)C(=O)O[C@H](C#N)c3cccc(Oc2ccccc2)c3                                   :    23.85851:     34.6500:     38.3758:     -3.7258:      1.1351: Outlier    :        0: 344
+:CC(C)(C)C(=O)N(Cc1ccccc1)C(C)C                                                                :    11.30264:     15.3000:     17.3385:     -2.0385:      0.0656: OK         :        0: 346
+:Clc2cc(Cl)ccc2c1ccc(Cl)cc1                                                                    :    12.31955:     18.1500:     19.0424:     -0.8924:      0.0419: OK         :        0: 348
+:Cc1csc(C)c1N(C(C)COC)C(=O)CCl                                                                 :    11.04292:     19.5500:     16.9034:      2.6466:      3.0670: Outlier    :        0: 351
+:O=P(N(C)C)(N(C)C)n1nc(nc1N)c2ccccc2                                                           :    16.45075:     27.0200:     25.9642:      1.0558:      0.1070: OK         :        0: 363
+:Cc1cc(ccc1S(=O)C)OP(=O)(NC(C)C)OCC                                                            :    17.25157:     31.0300:     27.3059:      3.7241:      0.0808: OK         :        0: 368
-:CC(C)OC(=O)Nc1ccccc1                                                                          :    10.08623:     11.3600:     15.3005:     -3.9405:      0.0437: OK         :        0: 15
-:CCN(C(=O)SCC)C1CCCCC1                                                                         :    10.00992:     13.5600:     15.1726:     -1.6126:      0.0487: OK         :        0: 16
-:CCOP(=S)(OCC)Oc1cnc2ccccc2n1                                                                  :    14.79433:     23.1000:     23.1888:     -0.0888:      0.0726: OK         :        0: 29
-:S=P(SCSP(=S)(OCC)OCC)(OCC)OCC                                                                 :    14.18747:     26.6900:     22.1721:      4.5179:      0.0821: OK         :        0: 41
-:COc1ccc(cc1)C(c2ccc(OC)cc2)C(Cl)(Cl)Cl                                                        :    15.64717:     29.3800:     24.6178:      4.7622:      0.0688: OK         :        0: 48
-:FC(F)(F)c1cc(ccc1)N2N=CC(NC)=C(Cl)C2=O                                                        :    17.51882:     29.9900:     27.7537:      2.2363:      0.1204: OK         :        0: 50
-:O=C(SCCC)N(CCCC)CC                                                                            :     8.17237:     10.1800:     12.0938:     -1.9138:      0.0452: OK         :        0: 58
-:COc1cc(Cl)c(cc1Cl)OC                                                                          :     9.89215:     11.8500:     14.9753:     -3.1253:      0.0317: OK         :        0: 60
-:Clc1c([N+]([O-])=O)c(Cl)c(Cl)cc1Cl                                                            :    11.27746:     13.5400:     17.2964:     -3.7564:      0.0415: OK         :        0: 61
-:[O-][N+](=O)c1cc(cc([N+]([O-])=O)c1N(CCC)CCC)C(F)(F)F                                         :    12.71072:     15.2300:     19.6978:     -4.4678:      0.1160: OK         :        0: 65
-:CCOP(=S)(OCC)OP(=S)(OCC)OCC                                                                   :    11.29323:     15.5500:     17.3228:     -1.7728:      0.0720: OK         :        0: 67
-:CSc1nc(NC)nc(NC(C)C)n1                                                                        :    12.25712:     19.6400:     18.9378:      0.7022:      0.0656: OK         :        0: 76
-:CCN(CC)c1nc(C)cc(OP(=S)(OC)OC)n1                                                              :    14.29561:     20.3000:     22.3532:     -2.0532:      0.0781: OK         :        0: 79
-:OC(c1ccc(Cl)cc1)(c2ccc(Cl)cc2)C(Cl)(Cl)Cl                                                     :    15.80838:     21.3300:     24.8879:     -3.5579:      0.0600: OK         :        0: 82
-:CCN(CC)c1nc(C)cc(OP(=S)(OCC)OCC)n1                                                            :    15.13380:     21.5900:     23.7576:     -2.1676:      0.0835: OK         :        0: 84
-:CN(C)S(=O)(=O)N(SC(Cl)(Cl)F)c1ccc(C)cc1                                                       :    16.94268:     23.4500:     26.7884:     -3.3384:      0.0720: OK         :        0: 92
-:CC1(OC(=O)N(C1=O)c2cc(Cl)cc(Cl)c2)C(=O)OCC                                                    :    17.20606:     23.8300:     27.2297:     -3.3997:      0.0797: OK         :        0: 93
-:Clc1cc(I)c(Cl)cc1OP(=S)(OC)OC                                                                 :    14.14948:     24.3300:     22.1084:      2.2216:      3.0563: Outlier    :        0: 95
-:Brc1cc(Cl)c(OP(=O)(OCC)SCCC)cc1                                                               :    14.92223:     24.6500:     23.4031:      1.2469:      1.0669: Outlier    :        0: 97
-:CC(C)(C)/N=C2\SCN(c1ccccc1)C(=O)N2C(C)C                                                       :    19.13643:     24.8700:     30.4640:     -5.5940:      3.1178: Outlier    :        0: 99
-:Clc1ccc(cc1)S(=O)(=O)Oc2ccc(Cl)cc2                                                            :    17.07603:     25.0500:     27.0118:     -1.9618:      0.0616: OK         :        0: 101
-:CSc1nc(NCCCOC)nc(NC(C)C)n1                                                                    :    14.18933:     25.6300:     22.1752:      3.4548:      0.0833: OK         :        0: 103
-:Clc1cc(OCCOC(=O)C(C)(Cl)Cl)c(Cl)cc1Cl                                                         :    13.23557:     25.6800:     20.5772:      5.1028:      0.0666: OK         :        0: 104
-:Clc1ccc(cc1)C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl                                                        :    15.49190:     27.2200:     24.3576:      2.8624:      0.0628: OK         :        0: 111
-:O=P(Sc1ccccc1)(Sc2ccccc2)OCC                                                                  :    16.59931:     27.9400:     26.2131:      1.7269:      0.0784: OK         :        0: 114
-:ClC2=C(Cl)[C@]3(Cl)C1COS(=O)(=O)OCC1[C@@]2(Cl)C3(Cl)Cl                                        :    15.78414:     29.0500:     24.8473:      4.2027:      1.1384: Outlier    :        0: 116
-:OC(c1ccc(Br)cc1)(c2ccc(Br)cc2)C(=O)OC(C)C                                                     :    16.28298:     29.3000:     25.6831:      3.6169:      4.0884: Outlier    :        0: 117
-:COP(=S)(OC)SCN1N=Nc2ccccc2C1=O                                                                :    18.42370:     31.4100:     29.2698:      2.1402:      0.1170: OK         :        0: 121
-:[O-][N+](=O)c1cc(cc([N+]([O-])=O)c1N(CCCC)CC)C(F)(F)F                                         :    12.19635:     15.2300:     18.8360:     -3.6060:      1.1073: Outlier    :        0: 133
-:CC(C)n1nc(OP(=S)(OCC)OCC)nc1Cl                                                                :    13.48341:     18.5400:     20.9924:     -2.4524:      0.0820: OK         :        0: 138
-:C[C@@H]2CN(CC(C)Cc1ccc(cc1)C(C)(C)C)C[C@H](C)O2                                               :    14.55970:     19.2200:     22.7957:     -3.5757:      1.1060: Outlier    :        0: 139
-:ClCC(=O)N(CCOCCC)c1c(cccc1CC)CC                                                               :    13.16623:     24.6700:     20.4610:      4.2090:      0.0622: OK         :        0: 160
-:O=C(OC)\C(=N\OC)c2ccccc2COc1ccccc1C                                                           :    16.60533:     25.0400:     26.2232:     -1.1832:      1.1120: Outlier    :        0: 161
-:CCCc1cc2OCOc2cc1COCCOCCOCCCC                                                                  :    13.93854:     27.4600:     21.7550:      5.7050:      1.0883: Outlier    :        0: 164
-:CC(C)Oc1cccc(c1)NC(=O)c2ccccc2C                                                               :    15.92744:     27.9100:     25.0874:      2.8226:      0.0644: OK         :        0: 165
-:O=C(OCC)NCCOc1ccc(cc1)Oc2ccccc2                                                               :    16.81996:     29.5700:     26.5828:      2.9872:      0.0628: OK         :        0: 169
-:Clc1ccc(cc1)N(C(C)C)C(=O)CSP(=S)(OC)OC                                                        :    17.18418:     30.6800:     27.1930:      3.4870:      0.0798: OK         :        0: 171
-:CN(c1ccccc1)C(=O)COc2nc3ccccc3s2                                                              :    17.41365:     31.2900:     27.5775:      3.7125:      3.0694: Outlier    :        0: 172
-:Clc1ccc(cc1)Oc2ccc(c(Cl)c2)C4(Cn3ncnc3)OCC(C)O4                                               :    21.58592:     35.4000:     34.5681:      0.8319:      0.1454: OK         :        0: 178
-:O=C4C=1CCCCC=1C(=O)N4c2cc3c(cc2F)OCC(=O)N3CC#C                                                :    20.99568:     35.5000:     33.5792:      1.9208:      3.1725: Outlier    :        0: 179
-:O=C(OCCCCC)COc1cc(c(F)cc1Cl)N3C(=O)C=2CCCCC=2C3=O                                             :    21.33730:     36.3400:     34.1516:      2.1884:      2.1334: Outlier    :        0: 180
-:CN(C)P(F)(=O)N(C)C                                                                            :     4.85365:      5.6200:      6.5333:     -0.9133:      0.0502: OK         :        0: 181
-:Clc1ccc(C[C@@H](Cl)C(=O)OC)cc1                                                                :    10.15887:     13.5700:     15.4222:     -1.8522:      0.0438: OK         :        0: 187
-:CNC(=O)N(C)c1nc2ccccc2s1                                                                      :    12.64709:     16.3400:     19.5912:     -3.2512:      3.0482: Outlier    :        0: 193
-:Clc2ccc(Cl)cc2c1ccc(Cl)cc1                                                                    :    12.31955:     18.1900:     19.0424:     -0.8524:      0.0419: OK         :        0: 200
-:Clc2ccc(Cl)cc2c1cc(Cl)ccc1Cl                                                                  :    13.14460:     19.4800:     20.4247:     -0.9447:      0.0466: OK         :        0: 207
-:O=C1NCCN1C(=O)NCC(C)C                                                                         :    11.45824:     19.2400:     17.5993:      1.6407:      0.0698: OK         :        0: 208
-:O=S(C)(=O)c1cc(c(c(c1)[N+]([O-])=O)N(CCC)CCC)[N+]([O-])=O                                     :    18.36223:     30.9200:     29.1668:      1.7532:      1.0795: Outlier    :        0: 210
-:Clc1cccc(c1Cl)c2cncc2C#N                                                                      :    14.77388:     32.3700:     23.1546:      9.2154:      0.0773: OK         :        0: 212
-:Cc1cc(OP(=S)(OCC)OCC)nc(n1)N(C)C                                                              :    15.04088:     20.5900:     23.6019:     -3.0119:      0.0818: OK         :        0: 215
-:CCOP(=S)(OCC)SCS(=O)(=O)CC                                                                    :    12.14458:     23.1500:     18.7492:      4.4008:      0.0609: OK         :        0: 227
-:FC(F)(F)c1cccc(c1)N2CC(CCl)C(Cl)C2=O                                                          :    13.80955:     24.3100:     21.5389:      2.7711:      0.1023: OK         :        0: 231
-:ClC(Cl)C(c1ccc(CC)cc1)c2ccc(cc2)CC                                                            :    14.81644:     24.8100:     23.2259:      1.5841:      0.0631: OK         :        0: 233
-:O=S(=O)(CCSP(=S)(OCC)OCC)CC                                                                   :    12.03512:     26.1600:     18.5658:      7.5942:      0.0653: OK         :        0: 238
-:Cc1cc(ccc1S(=O)C)OP(=S)(OC)OC                                                                 :    15.78723:     28.0600:     24.8525:      3.2075:      0.0662: OK         :        0: 245
-:O=C(O)COc1nc(F)c(Cl)c(N)c1Cl                                                                  :    11.54696:     28.4500:     17.7479:     10.7021:      0.0612: OK         :        0: 247
-:O=C1C(=NN=C(C)N1N)c2ccccc2                                                                    :    13.83901:     28.6300:     21.5882:      7.0418:      0.1076: OK         :        0: 248
-:Clc2c(C(=O)NCc1ccc(cc1)C(C)(C)C)n(C)nc2CC                                                     :    17.08632:     29.3200:     27.0291:      2.2909:      0.0998: OK         :        0: 251
-:[O-][N+](=O)c1cc2c(c(c1C)[N+]([O-])=O)C(C)(C)CC2(C)C                                          :    13.36013:     19.4600:     20.7859:     -1.3259:      0.0893: OK         :        0: 253
-:ClCC(=O)N(CC=C)CC=C                                                                           :     7.56257:      8.7800:     11.0721:     -2.2921:      0.0522: OK         :        0: 259
-:ClC(Cl)(Cl)c1nc(OCC)sn1                                                                       :     8.41868:     10.4200:     12.5065:     -2.0865:      3.0421: Outlier    :        0: 260
-:CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n2cncn2                                                          :    16.41217:     22.2200:     25.8995:     -3.6795:      0.0801: OK         :        0: 272
-:CN(C)C(=O)SCCCCOc1ccccc1                                                                      :    13.90665:     23.7900:     21.7016:      2.0884:      0.0488: OK         :        0: 276
-:CC(C)(C)c1ccc(OCC(C)OS(=O)OCCCl)cc1                                                           :    15.20026:     25.6000:     23.8690:      1.7310:      1.0687: Outlier    :        0: 279
-:Clc1ccc(cc1)C(C(Cl)Cl)c2ccc(Cl)cc2                                                            :    14.68215:     26.5900:     23.0009:      3.5891:      0.0617: OK         :        0: 282
-:CSc1ccc(OP(=S)(OCC)SCCC)cc1                                                                   :    15.72019:     26.8700:     24.7401:      2.1299:      0.0671: OK         :        0: 283
-:Clc1ccc(c(Cl)c1)[C@]3(Cn2ncnc2)OC[C@@H](CC)O3                                                 :    17.53706:     26.8100:     27.7843:     -0.9743:      1.1057: Outlier    :        0: 284
-:O=S(C)c1ccc(OP(=S)(OCC)OCC)cc1                                                                :    14.85793:     27.9400:     23.2954:      4.6446:      0.0638: OK         :        0: 286
-:CCCN(CCC)C(=O)SCC                                                                             :     7.97622:      8.5400:     11.7652:     -3.2252:      0.0397: OK         :        0: 295
-:N#Cc1c(Cl)cccc1Cl                                                                             :    10.04478:      9.7500:     15.2310:     -5.4810:      0.0524: OK         :        0: 296
-:Clc1cc(NC(=O)N(C)OC)ccc1Br                                                                    :    12.91006:     24.3700:     20.0318:      4.3382:      1.0548: Outlier    :        0: 314
-:Clc2ccccc2C(c1ccc(Cl)cc1)C(Cl)(Cl)Cl                                                          :    14.56130:     25.5600:     22.7984:      2.7616:      0.0562: OK         :        0: 317
-:CCOP(=S)(OCC)Oc1ncn(n1)c2ccccc2                                                               :    15.68025:     28.2300:     24.6732:      3.5568:      0.0850: OK         :        0: 319
-:S=P(OCC)(Oc1ccc(cc1)[N+]([O-])=O)c2ccccc2                                                     :    16.75366:     30.0600:     26.4717:      3.5883:      0.0731: OK         :        0: 322
-:CN(C)C2=NC(=O)N(C1CCCCC1)C(=O)N2C                                                             :    15.44940:     30.1400:     24.2864:      5.8536:      0.0862: OK         :        0: 323
-:c1cc(ccc1)c2ccccc2                                                                            :    10.93724:      9.0000:     16.7263:     -7.7263:      0.0322: OK         :        0: 325
-:Cl[C@@H]1[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@H](Cl)[C@@H]1Cl                                       :    10.65303:     17.4800:     16.2501:      1.2299:      0.0747: OK         :        0: 327
-:ClC2=C(Cl)C3(Cl)C1C=CC(Cl)C1C2(Cl)C3(Cl)Cl                                                    :    11.83588:     18.4900:     18.2320:      0.2580:      0.1088: OK         :        0: 330
-:COP(=S)(OC)SCC(=O)N(C)C=O                                                                     :    10.72147:     21.4200:     16.3648:      5.0552:      0.0600: OK         :        0: 332
-:Cc2ccc(/N=C/N(C)/C=N/c1ccc(C)cc1C)c(C)c2                                                      :    16.52454:     30.2900:     26.0878:      4.2022:      3.1825: Outlier    :        0: 341
-:CCC\C(=N\OCC)C=1C(=O)CC(CC=1O)C2CCCSC2                                                        :    18.19306:     33.0500:     28.8834:      4.1666:      1.1407: Outlier    :        0: 343
-:Clc1c(OC)c(Cl)c(Cl)c(Cl)c1Cl                                                                  :    10.98677:     15.1900:     16.8093:     -1.6193:      0.0391: OK         :        0: 345
-:n1c3ccccc3nc1c2ccco2                                                                          :    12.73975:     22.1000:     19.7464:      2.3536:      1.0792: Outlier    :        0: 357
-:O=C(c1ccc(Br)cc1)c2ccc(Br)cc2                                                                 :    13.98300:     25.3000:     21.8295:      3.4705:      4.0640: Outlier    :        0: 359
-:CC1CS\C(=N/P(=O)(OCC)OCC)S1                                                                   :    13.57577:     25.2900:     21.1472:      4.1428:      3.0916: Outlier    :        0: 360
-:Cc1cc(ccc1S(=O)(C)=O)OP(=S)(OC)OC                                                             :    16.54891:     28.5500:     26.1286:      2.4214:      0.0688: OK         :        0: 365
-:BrC2CC(Cn1cncn1)(OC2)c3ccc(Cl)cc3Cl                                                           :    16.31188:     29.9000:     25.7315:      4.1685:      2.1012: Outlier    :        0: 367
#:Clc1nc(NCC)nc(NCC)n1                                                                          :    11.87009:     17.8500:     18.2893:     -0.4393:      0.0554: OK         :        0: 2
#:COP(=S)(NCC)OC(\C)=C/C(=O)OC(C)C                                                              :    11.94230:     17.9700:     18.4103:     -0.4403:      0.1394: OK         :        0: 3
#:Clc1cc(Cl)ccc1OP(=S)(OCC)OCC                                                                  :    13.21293:     18.8000:     20.5392:     -1.7392:      0.0610: OK         :        0: 4
#:Clc2nc(NC1CC1)nc(NC(C)C)n2                                                                    :    13.52029:     20.1800:     21.0542:     -0.8742:      0.0826: OK         :        0: 6
#:O=C2c1ccccc1C(=O)c3ccccc23                                                                    :    14.70856:     21.4900:     23.0451:     -1.5551:      0.0744: OK         :        0: 10
#:ClC(Cl)C(=O)N(CC=C)CC=C                                                                       :     8.11487:      9.7400:     11.9975:     -2.2575:      0.0545: OK         :        0: 13
#:CSc1nc(NC(C)C)nc(NC(C)C)n1                                                                    :    12.93840:     20.1300:     20.0793:      0.0507:      0.0808: OK         :        0: 19
#:CCSCSP(=S)(OCC)OCC                                                                            :    10.87439:     15.4600:     16.6210:     -1.1610:      0.0476: OK         :        0: 21
#:Nc1nc(NC(C)C)nc(Cl)n1                                                                         :     9.82126:     16.7600:     14.8565:      1.9035:      0.0605: OK         :        0: 23
#:ClC2=C(Cl)[C@]3(Cl)[C@H]1C[C@@H](Cl)[C@H](Cl)[C@H]1[C@@]2(Cl)C3(Cl)Cl                         :    13.96375:     23.2900:     21.7972:      1.4928:      0.1434: OK         :        0: 30
#:O=C(OCC)C(SP(=S)(OC)OC)c1ccccc1                                                               :    15.26085:     23.3000:     23.9705:     -0.6705:      0.0681: OK         :        0: 31
#:Clc1cc(Cl)ccc1OP(=S)(OCC)SCCC                                                                 :    14.95235:     24.0400:     23.4536:      0.5864:      0.0638: OK         :        0: 33
#:Clc1cc(cc(Cl)c1)N2C(=O)C3(C)CC3(C)C2=O                                                        :    15.17827:     24.3600:     23.8321:      0.5279:      0.1047: OK         :        0: 36
#:O=C1SC(=NN1CSP(=S)(OC)OC)OC                                                                   :    16.57171:     24.4900:     26.1668:     -1.6768:      0.0883: OK         :        0: 37
#:Clc2cc(Cl)ccc2Oc1ccc(OC(C)C(=O)OC)cc1                                                         :    17.09159:     28.0800:     27.0379:      1.0421:      0.0754: OK         :        0: 43
#:Cl\C(Cl)=C/[C@@H]3[C@@H](C(=O)OCc2cccc(Oc1ccccc1)c2)C3(C)C                                    :    18.38038:     31.6800:     29.1973:      2.4827:      0.1781: OK         :        0: 54
#:Cl\C=C(\Cl)CSC(=O)N(C(C)C)C(C)C                                                               :     9.55988:     15.2900:     14.4186:      0.8714:      0.1357: OK         :        0: 64
#:Clc1cc(NC(=O)OC(C)C)ccc1                                                                      :    11.39742:     15.4900:     17.4974:     -2.0074:      0.0430: OK         :        0: 66
#:CC(C)(C)SCSP(=S)(OCC)OCC                                                                      :    10.99326:     16.8300:     16.8202:      0.0098:      0.0595: OK         :        0: 69
#:Clc1nc(NC(C)C)nc(NC(C)C)n1                                                                    :    11.77927:     17.6700:     18.1371:     -0.4671:      0.0719: OK         :        0: 71
#:S=P(Oc1ccc(cc1)C#N)(OC)OC                                                                     :    14.05698:     18.7300:     21.9534:     -3.2234:      0.0730: OK         :        0: 74
#:Clc1cc(Cl)c(Cl)nc1OP(=S)(OC)OC                                                                :    13.63505:     19.3800:     21.2465:     -1.8665:      0.0655: OK         :        0: 75
#:ClCC(=O)N(CCOC)c1c(C)cccc1C                                                                   :    11.20209:     19.8000:     17.1701:      2.6299:      0.0496: OK         :        0: 77
#:ClCC(=O)N(COC)c1c(cccc1CC)CC                                                                  :    11.90894:     20.0300:     18.3544:      1.6756:      0.0542: OK         :        0: 78
#:CCCOP(=S)(OP(=S)(OCCC)OCCC)OCCC                                                               :    12.96961:     20.6200:     20.1315:      0.4885:      0.0827: OK         :        0: 81
#:ClC1=C(Cl)[C@@]3(Cl)C(Cl)(Cl)[C@]1(Cl)[C@@H]2[C@@H]4O[C@]4(Cl)[C@H](Cl)[C@H]23                :    13.72017:     21.6300:     21.3891:      0.2409:      0.1774: OK         :        0: 83
#:Clc1cc(ccc1OP(=O)(NC)OC)C(C)(C)C                                                              :    13.54146:     22.9300:     21.0897:      1.8403:      0.0698: OK         :        0: 89
#:ClC2=C(Cl)[C@]3(Cl)[C@H]1C[C@H](Cl)[C@H](Cl)[C@H]1[C@@]2(Cl)C3(Cl)Cl                          :    14.12847:     23.5500:     22.0732:      1.4768:      0.1453: OK         :        0: 91
#:O=P(OC)(OC)OC(\C)=C\C(=O)OC(C)c1ccccc1                                                        :    16.52121:     23.9400:     26.0822:     -2.1422:      0.1359: OK         :        0: 94
#:Clc1cc(C(=C\Cl)\OP(=O)(OOC)OOC)c(Cl)cc1Cl                                                     :    15.87496:     24.3600:     24.9994:     -0.6394:      0.1585: OK         :        0: 96
#:OC(CCCC)(Cn1cncn1)c2ccc(Cl)cc2Cl                                                              :    15.88596:     24.9200:     25.0179:     -0.0979:      0.0927: OK         :        0: 100
#:O[C@H]([C@H](Cc1ccc(Cl)cc1)n2cncn2)C(C)(C)C                                                   :    16.61831:     25.2100:     26.2449:     -1.0349:      0.0958: OK         :        0: 102
#:OC(c1ccc(Cl)cc1)(c2ccc(Cl)cc2)C(=O)OC(C)C                                                     :    16.33554:     25.8500:     25.7711:      0.0789:      0.0700: OK         :        0: 105
#:Clc1ccc(cc1Cl)N(C(=O)c2ccccc2)[C@@H](C)C(=O)OCC                                               :    18.65340:     29.4000:     29.6547:     -0.2547:      0.0912: OK         :        0: 118
#:COP(=S)(OC)O\C=C(/C)C(=O)OC                                                                   :     9.04643:     11.8600:     13.5583:     -1.6983:      0.1093: OK         :        0: 129
#:Cl/C(Cl)=C(/Cl)CSC(=O)N(C(C)C)C(C)C                                                           :     9.48474:     17.1200:     14.2927:      2.8273:      0.1646: OK         :        0: 135
#:CSc1nc(NCC)nc(NC(C)C)n1                                                                       :    12.67621:     20.1100:     19.6400:      0.4700:      0.0683: OK         :        0: 143
#:O=[N+]([O-])c1ccc(cc1Cl)OP(=S)(OC)OC                                                          :    14.27933:     22.8600:     22.3260:      0.5340:      0.0588: OK         :        0: 153
#:O=C2CC(OC(=O)C1C(/C=C(\C)C)C1(C)C)C(C)=C2CC#C                                                 :    13.35251:     23.1100:     20.7731:      2.3369:      0.2203: OK         :        0: 154
#:CCOP(=S)(OCC)SCC(=O)N(C)C(=O)OCC                                                              :    13.25684:     23.4600:     20.6128:      2.8472:      0.0744: OK         :        0: 156
#:FC(F)C(F)(F)OCC(Cn1cncn1)c2ccc(Cl)cc2Cl                                                       :    14.34050:     23.3500:     22.4285:      0.9215:      0.1376: OK         :        0: 157
#:Clc2cccc(F)c2CN(CC)c1c(cc(cc1[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O                               :    15.24886:     24.1000:     23.9504:      0.1496:      0.1402: OK         :        0: 158
#:CC(C)(C)C(O)C(Oc1ccc(Cl)cc1)n2cncn2                                                           :    16.58863:     24.2200:     26.1952:     -1.9752:      0.0801: OK         :        0: 159
#:C[Si](Cn1cncn1)(c2ccc(F)cc2)c3ccc(F)cc3                                                       :    14.97279:     26.1900:     23.4879:      2.7021:      0.1343: OK         :        0: 163
#:CC(C)(C)c1ccc(cc1)CCOc3ncnc2ccccc23                                                           :    18.25460:     28.9700:     28.9865:     -0.0165:      0.1075: OK         :        0: 167
#:CC(C)(C)N2N=CC(SCc1ccc(cc1)C(C)(C)C)=C(Cl)C2=O                                                :    20.01261:     31.8600:     31.9320:     -0.0720:      0.1196: OK         :        0: 174
#:Clc2cc(ccc2Oc1cc(C(=O)OCC(=O)OCC)c(cc1)[N+]([O-])=O)C(F)(F)F                                  :    19.05177:     32.0100:     30.3222:      1.6878:      0.1308: OK         :        0: 175
#:CC(C)COP(=O)(OCC(C)C)OCC(C)C                                                                  :     7.02685:     11.6500:     10.1745:      1.4755:      0.0658: OK         :        0: 184
#:Nc1c(Cl)c(C)cc(Cl)c1Cl                                                                        :     9.42549:     14.2200:     14.1934:      0.0266:      0.0404: OK         :        0: 189
#:COc1nc(NCC)nc(NCC)n1                                                                          :    11.77141:     16.6900:     18.1240:     -1.4340:      0.0571: OK         :        0: 194
#:COc1nc(NCC)nc(NC(C)C)n1                                                                       :    11.41841:     16.7000:     17.5325:     -0.8325:      0.0611: OK         :        0: 195
#:Clc1nc(NCC)nc(n1)N(CC)CC                                                                      :    12.28712:     17.5300:     18.9880:     -1.4580:      0.0635: OK         :        0: 197
#:O=[N+]([O-])c1cc(cc(c1)C(=O)OC(C)C)C(=O)OC(C)C                                                :    13.30340:     21.6900:     20.6908:      0.9992:      0.0965: OK         :        0: 219
#:CC(C)NP(=O)(OCC)Oc1ccccc1C(=O)OC(C)C                                                          :    14.33381:     22.0400:     22.4173:     -0.3773:      0.0940: OK         :        0: 221
#:Clc1cc(ccc1OP(=S)(OC)OC)[N+]([O-])=O                                                          :    13.54218:     22.4400:     21.0909:      1.3491:      0.0632: OK         :        0: 224
#:S=P(N)(Oc1ccccc1C(=O)OC(C)C)OC                                                                :    13.59440:     22.8700:     21.1784:      1.6916:      0.0660: OK         :        0: 226
#:Clc1cc(Cl)ccc1C(/OP(=O)(OCC)OCC)=C\Br                                                         :    15.08716:     24.6200:     23.6795:      0.9405:      0.1574: OK         :        0: 232
#:OC(Cn1cncn1)(c2ccccc2F)c3ccc(F)cc3                                                            :    15.34813:     25.3100:     24.1167:      1.1933:      0.1189: OK         :        0: 236
#:O=C(OCc2cc(Cc1ccccc1)oc2)[C@@H]3[C@H](/C=C(\C)C)C3(C)C                                        :    17.98489:     27.2600:     28.5346:     -1.2746:      0.2368: OK         :        0: 241
#:O=C(OCC#C)[C@@H](C)Oc1ccc(cc1)Oc2ncc(Cl)cc2F                                                  :    17.80199:     27.7400:     28.2282:     -0.4882:      0.1079: OK         :        0: 244
#:[O-][N+](=O)c1ccc(OP(=O)(OC)OC)cc1                                                            :    12.52041:     19.8300:     19.3789:      0.4511:      0.0542: OK         :        0: 256
#:COc1nc(NCC)nc(N[C@H](C)CC)n1                                                                  :    11.22207:     18.3600:     17.2036:      1.1564:      0.0769: OK         :        0: 263
#:O=C(Oc1cc(C)c(c(C)c1)N(C)C)NC                                                                 :    13.24207:     18.8300:     20.5880:     -1.7580:      0.0519: OK         :        0: 264
#:Cc1cc(ccc1SC)OP(=S)(OC)OC                                                                     :    15.10340:     21.5300:     23.7067:     -2.1767:      0.0568: OK         :        0: 270
#:[O-][N+](=O)c1ccc(OP(=O)(OCC)OCC)cc1                                                          :    13.35860:     21.5700:     20.7833:      0.7867:      0.0595: OK         :        0: 271
#:S=P(Oc1ccc(cc1)[N+]([O-])=O)(OCC)OCC                                                          :    14.33126:     22.3200:     22.4130:     -0.0930:      0.0625: OK         :        0: 273
#:CCN(CC)C(=O)C(C)Oc2cccc1ccccc12                                                               :    15.32612:     24.8400:     24.0799:      0.7601:      0.0768: OK         :        0: 277
#:CCCCN(CCCC)SN(C)C(=O)Oc1cccc2CC(C)(C)Oc12                                                     :    18.44189:     28.7000:     29.3003:     -0.6003:      0.1239: OK         :        0: 287
#:Cl[C@@]53[C@@]1(Cl)[C@@]4(Cl)[C@@]2(Cl)[C@]1(Cl)C(Cl)(Cl)[C@]5(Cl)[C@]2(Cl)[C@]3(Cl)C4(Cl)Cl~~:    17.95567:     28.7200:     28.4857:      0.2343:      0.3119: OK         :        0: 288
#:CCOP(=S)(OCC)OC=1C=CC(=O)N(N=1)c2ccccc2                                                       :    20.15011:     30.1700:     32.1624:     -1.9924:      0.1092: OK         :        0: 291
#:O=P(OC)(OC)OC(/C)=C/C(=O)OC                                                                   :     8.08270:     11.2300:     11.9436:     -0.7136:      0.1267: OK         :        0: 297
#:CCCSP(=O)(SCCC)OCC                                                                            :     9.84361:     14.4000:     14.8940:     -0.4940:      0.0474: OK         :        0: 299
#:CSc1nc(NCC)nc(NC(C)(C)C)n1                                                                    :    13.01585:     20.6100:     20.2090:      0.4010:      0.0737: OK         :        0: 306
#:Clc2cc(OP(=S)(OC)c1ccccc1)c(Cl)cc2Br                                                          :    17.27414:     30.1900:     27.3438:      2.8462:      0.0971: OK         :        0: 321
#:CCOP(=S)(OCC)SCN1N=Nc2ccccc2C1=O                                                              :    19.26189:     32.0100:     30.6742:      1.3358:      0.1223: OK         :        0: 324
#:O=C1C(=NN=C(SC)N1N)C(C)(C)C                                                                   :    12.42591:     20.3300:     19.2206:      1.1094:      0.1124: OK         :        0: 331
#:O=C2CC(OC(=O)[C@@H]1[C@@H](/C=C(\C)C)C1(C)C)C(C)=C2CC=C                                       :    15.47096:     22.2900:     24.3225:     -2.0325:      0.2164: OK         :        0: 333
#:Clc2ccccc2/C(=C(/Cl)Cl)c1ccc(Cl)cc1                                                           :    14.45718:     22.6400:     22.6239:      0.0161:      0.1391: OK         :        0: 334
#:OC(c1ccc(Cl)cc1)(c2ccc(Cl)cc2)C(=O)OCC                                                        :    16.14257:     25.9000:     25.4478:      0.4522:      0.0631: OK         :        0: 336
#:OC(\C(=C/c1ccc(Cl)cc1Cl)n2cncn2)C(C)(C)C                                                      :    18.15646:     27.0300:     28.8221:     -1.7921:      0.1519: OK         :        0: 338
#:COc1c(cc(c(C)c1[N+]([O-])=O)[N+]([O-])=O)C(C)(C)C                                             :    12.63310:     18.6200:     19.5677:     -0.9477:      0.0785: OK         :        0: 349
#:CCCN(CCC)C(=O)SCc1ccccc1                                                                      :    13.63114:     19.5100:     21.2399:     -1.7299:      0.0495: OK         :        0: 350
#:Clc1ccc(NC(=O)C(C)(C)CCC)cc1                                                                  :    11.50998:     20.0200:     17.6860:      2.3340:      0.0558: OK         :        0: 352
#:ClC2=C(Cl)[C@@]3(Cl)C1C(C(Cl)OC1Cl)[C@]2(Cl)C3(Cl)Cl                                          :    13.17326:     20.5500:     20.4728:      0.0772:      0.1244: OK         :        0: 353
#:Clc1cc(OP(=S)(CC)OCC)c(Cl)cc1Cl                                                               :    13.62166:     21.1000:     21.2241:     -0.1241:      0.0601: OK         :        0: 354
#:Clc1c(C(=O)OC)c(Cl)c(Cl)c(C(=O)OC)c1Cl                                                        :    13.73007:     21.2500:     21.4057:     -0.1557:      0.0586: OK         :        0: 355
#:ClC2=C(Cl)[C@@]3(Cl)[C@@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H]1[C@]2(Cl)C3(Cl)Cl                :    15.79837:     23.6200:     24.8711:     -1.2511:      0.1497: OK         :        0: 358
#:Clc2cc(c1cc(Cl)c(Cl)cc1Cl)c(Cl)cc2Cl                                                          :    16.56555:     25.6400:     26.1565:     -0.5165:      0.0642: OK         :        0: 361
#:OC(C(Cc1ccc(Cl)cc1Cl)n2cncn2)C(C)(C)C                                                         :    15.76872:     25.9500:     24.8214:      1.1286:      0.0976: OK         :        0: 362
#:O=P(Oc1ccccc1)(Oc2ccccc2)Oc3ccccc3                                                            :    19.12429:     28.6500:     30.4437:     -1.7937:      0.0791: OK         :        0: 366
