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) =204

CORRELATION BALANCE is used

Sk are used
SSk are used
SSSk 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%) =96

Defect of Split = 392.84

Intercept (c0) and slope (c1) calculated for each set individually:
Training set   : c0=  -2.53562 c1=   1.64393
InvTraining set: c0=  -2.55972 c1=   1.70074
Calibration set: c0=   5.90230 c1=   1.04920

Slope and intesept calculated with training set give the model:

Endpoint =  -2.5356227 ( 0.1556746) +    1.6439338 ( 0.0097183) * 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          =    0.4334
r02         =    0.3205
rr02        =    0.3234
(r2-r02)/r2 =    0.2605 should be < 0.1 [1]
(r2-rr02)/r2=    0.2538 should be < 0.1 [1]
k           =    1.0177 should be 0.85 <  k < 1.15 [1]
kk          =    0.9524 should be 0.85 < kk < 1.15 [1]
Rm2(test)   =    0.2878 should be > 0.5 [2]

n           =      90
r2          =    0.4334
r02         =    0.3234
rr02        =    0.3205
(r2-r02)/r2 =    0.2538 should be < 0.1 [1]
(r2-rr02)/r2=    0.2605 should be < 0.1 [1]
k           =    0.9524 should be 0.85 <  k < 1.15 [1]
kk          =    1.0177 should be 0.85 < kk < 1.15 [1]
R*m2(test)  =    0.2897 should be > 0.5 [2]

Average Rm2 = 0.2887 should be larger 0.5 [3]
Delta Rm2 = 0.0019 should be lower 0.2 [3]
$$$
        :  n :  R2   :  CCC  :  IIC  :  CII  :  Q2   : 5-fold:  Q2F1 :  Q2F2 :  Q2F3 : <Rm2> :  RMSE  :    MAE :  F     
       A:  92: 0.7288: 0.8431: 0.6863: 0.8438: 0.7181: 0.7174:       :       :       :       :    3.64:    2.84:      242
       P:  87: 0.6174: 0.7500: 0.5283: 0.7777: 0.5949: 0.5879:       :       :       :       :    4.39:    3.35:      137
       C:  90: 0.4334: 0.6504: 0.4632: 0.7334: 0.4089: 0.4038: 0.2823: 0.2701: 0.6485: 0.2887:    4.15:    3.14:       67

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 ] =      10.2232
 AD = Applicability domain

 :SMILES                                                                                        :   DCW(3,15):        Expr:        Calc:   Expr-Calc:DefectSMILES:     AD      : ID 
+:CCc1nc(OCC)cc(OP(=S)(OC)OC)n1                                                                 :     12.3533:     17.9200:     17.7723:      0.1477:      1.1620:     YES     : 1
+:Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@@H]1Cl                                        :     12.9188:     20.3100:     18.7020:      1.6080:      2.1186:     YES     : 7
+:CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC                                                              :     14.1961:     21.5400:     20.8019:      0.7381:      1.1484:     YES     : 11
+:CCOP(=S)(OCC)SCCl                                                                             :     10.1058:     10.5300:     14.0777:     -3.5477:      1.0755:     YES     : 14
+:c1ccccc1Nc2ccccc2                                                                             :     11.6176:     14.5500:     16.5630:     -2.0130:      3.0657:     YES     : 17
+:[O-][N+](=O)c1cc(cc([N+]([O-])=O)c1N(CC(=C)C)CC)C(F)(F)F                                      :     11.6617:     15.0000:     16.6354:     -1.6354:      2.2272:     YES     : 20
+:Clc2ccccc2CN1OCC(C)(C)C1=O                                                                    :     10.8644:     17.0000:     15.3247:      1.6753:      4.1379:     YES     : 24
+:Cc1cc(OP(=S)(OCC)OCC)nc(n1)C(C)C                                                              :     13.1350:     17.1400:     19.0574:     -1.9174:      1.1683:     YES     : 25
+:Clc1ccc(NC(=O)N(C)OC)cc1Cl                                                                    :     16.7164:     22.4400:     24.9450:     -2.5050:      0.0945:     YES     : 27
+:O=C2OC(=NN2c1cc(OC(C)C)c(Cl)cc1Cl)C(C)(C)C                                                    :     13.5138:     25.0600:     19.6801:      5.3799:      9.1760:     YES     : 38
+:O=C(Nc1ccccc1)c2ccccc2I                                                                       :     17.1473:     29.1400:     25.6534:      3.4866:      4.0944:     YES     : 46
+:OC(Cn1cncn1)(CCc2ccc(Cl)cc2)C(C)(C)C                                                          :     18.3563:     29.5100:     27.6409:      1.8691:      5.1706:     YES     : 49
+:CC=1OCCS(=O)(=O)C=1C(=O)Nc2ccccc2                                                             :     20.3931:     31.0000:     30.9894:      0.0106:      5.1602:     YES     : 52
+:Cl\C(Cl)=C/C3C(C(=O)OC(C#N)c2cccc(Oc1ccccc1)c2)C3(C)C                                         :     16.5659:     33.1900:     24.6976:      8.4924:     12.3252:     NO      : 55
+:CC(C)CN(CC(C)C)C(=O)SCC                                                                       :      9.2793:      9.4900:     12.7189:     -3.2289:      1.1108:     YES     : 57
+:ClC(Cl)(Cl)c1cccc(Cl)n1                                                                       :      9.8923:     10.8900:     13.7267:     -2.8367:      2.0636:     YES     : 59
+:Clc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl                                                                  :     11.7770:     14.6900:     16.8250:     -2.1350:      0.0616:     YES     : 62
+:S=P(SC1OCCOC1SP(=S)(OCC)OCC)(OCC)OCC                                                          :     15.4466:     17.5100:     22.8575:     -5.3475:      9.1826:     YES     : 70
+:Clc1cc(cc(Cl)c1N)[N+]([O-])=O                                                                 :     12.9006:     17.8900:     18.6721:     -0.7821:      1.0938:     YES     : 72
+:CC(C)OC(=O)\C=C(/C)\C=C\C[C@@H](C)CCCC(C)(C)OC                                                :     12.9692:     21.7100:     18.7849:      2.9251:     14.2550:     NO      : 85
+:CN(C)S(=O)(=O)N(SC(Cl)(Cl)F)c1ccccc1                                                          :     17.5130:     21.6800:     26.2546:     -4.5746:      5.1209:     YES     : 87
+:CS(=O)(=O)Oc1cc2c(cc1)OC(OCC)C2(C)C                                                           :     16.4089:     21.8400:     24.4395:     -2.5995:      2.1570:     YES     : 88
+:Clc2cc(Cl)ccc2Oc1ccc(cc1)[N+]([O-])=O                                                         :     18.8779:     26.1200:     28.4985:     -2.3785:      1.1077:     YES     : 106
+:CSc1cc(Cl)c(cc1Cl)OP(=O)(OCC)OCC                                                              :     17.5281:     26.5200:     26.2794:      0.2406:      4.1064:     YES     : 108
+:Fc1ccc(cc1Cl)N(C(=O)c2ccccc2)[C@@H](C)C(=O)OC(C)C                                             :     18.9590:     26.7000:     28.6317:     -1.9317:      4.1889:     YES     : 110
+:Clc1ccc(SCSP(=S)(OCC)OCC)cc1                                                                  :     17.0356:     27.1900:     25.4698:      1.7202:      3.1059:     YES     : 112
+:O=S(=O)(Cc1ccc(Cl)cc1)c2ccc(Cl)cc2                                                            :     19.9781:     28.8800:     30.3070:     -1.4270:      3.1015:     YES     : 115
+:CCOP(=S)(OCC)SCN1c2ccc(Cl)cc2OC1=O                                                            :     21.9647:     31.2200:     33.5729:     -2.3529:      4.1849:     YES     : 120
+:OC(c1ccccc1Cl)(c2cncnc2)c3ccc(Cl)cc3                                                          :     21.0633:     31.6500:     32.0910:     -0.4410:      0.1793:     YES     : 122
+:O=C(N(CCOc1c(Cl)cc(Cl)cc1Cl)C(C)C)n2ccnc2                                                     :     20.5528:     33.0700:     31.2517:      1.8183:      3.1678:     YES     : 123
+:CCOP(=S)(OCC)Oc1ccc2c(c1)OC(=O)C(Cl)=C2C                                                      :     22.3985:     33.2200:     34.2860:     -1.0660:      2.1815:     YES     : 124
+:COP(=O)(OC)O\C=C(\Cl)Cl                                                                       :      4.7806:      7.8000:      5.3234:      2.4766:     10.0990:     YES     : 126
+:O=C(SCCC)N(CCC)CCC                                                                            :     10.6065:      9.8200:     14.9007:     -5.0807:      0.0960:     YES     : 127
+:Nc1cc(Cl)cc(Cl)c1                                                                             :     10.4801:     11.2000:     14.6929:     -3.4929:      0.0540:     YES     : 128
+:Oc2ccccc2c1ccccc1                                                                             :     11.1614:     12.4700:     15.8129:     -3.3429:      0.0644:     YES     : 130
+:O=C1NC(=O)[C@@H]2CC=CC[C@H]12                                                                 :     11.0453:     13.3900:     15.6222:     -2.2322:      5.1252:     YES     : 131
+:O=C(Oc1ccccc1C(C)CC)NC                                                                        :     11.3815:     14.6000:     16.1748:     -1.5748:      0.0834:     YES     : 132
+:Cc2cc(C)nc(Nc1ccccc1)n2                                                                       :     13.5825:     17.2800:     19.7930:     -2.5130:      4.1139:     YES     : 136
+:CC(C)OP(=O)(SCc1ccccc1)OC(C)C                                                                 :     15.2160:     18.4400:     22.4785:     -4.0385:      1.1223:     YES     : 137
+:Cl[C@@H]1[C@H](Cl)[C@H](Cl)[C@H](Cl)[C@@H](Cl)[C@H]1Cl                                        :     12.9188:     20.7800:     18.7020:      2.0780:      2.1186:     YES     : 146
+:Clc2ccc(OS(=O)(=O)c1ccccc1)cc2                                                                :     17.0356:     22.5400:     25.4697:     -2.9297:      4.0980:     YES     : 151
+:Fc3ccc(NC(=O)c2cccnc2Oc1cccc(c1)C(F)(F)F)c(F)c3                                               :     20.1317:     28.4500:     30.5595:     -2.1095:      3.2797:     YES     : 166
+:CCC\C(=N\OCC)C1=C(O)CC(CC(C)SCC)CC1=O                                                         :     13.7005:     29.6300:     19.9871:      9.6429:      9.2304:     YES     : 170
+:Cl\C(Cl)=C/[C@@H]3[C@H](C(=O)O[C@@H](C#N)c2cccc(Oc1ccccc1)c2)C3(C)C                           :     15.8981:     33.3500:     23.5998:      9.7502:     12.3245:     NO      : 177
+:O=S(CCSP(=S)(OCC)OCC)CC                                                                       :     10.7341:      8.4100:     15.1105:     -6.7005:      2.1083:     YES     : 182
+:Clc1cc(Cl)c(Cl)c(Cl)c1Cl                                                                      :     11.2871:     11.1100:     16.0196:     -4.9096:      0.0535:     YES     : 183
+:Cc1cc(OC(=O)NC)cc(C)c1Br                                                                      :     10.9074:     13.2500:     15.3954:     -2.1454:      3.0849:     YES     : 186
+:S=P(Oc1cnccn1)(OCC)OCC                                                                        :     11.5594:     14.0400:     16.4673:     -2.4273:      2.1295:     YES     : 188
+:COP1(=S)Oc2ccccc2CO1                                                                          :      9.2983:     16.1400:     12.7502:      3.3898:      8.0773:     YES     : 192
+:CN(C)C(=O)NC1CCCCCCC1                                                                         :      9.6065:     17.9500:     13.2569:      4.6931:      2.1191:     YES     : 198
+:Nc1nc(NC(C)CC)nc(Cl)n1                                                                        :     12.7911:     18.3200:     18.4921:     -0.1721:      1.1389:     YES     : 201
+:Clc1c(N)cc(Cl)c(Cl)c1Cl                                                                       :     13.9930:     18.5500:     20.4679:     -1.9179:      0.0629:     YES     : 202
+:Cc1cc(ccc1S(=O)(C)=O)OP(=O)(NC(C)C)OCC                                                        :     20.6833:     31.3400:     31.4663:     -0.1263:      4.1532:     YES     : 211
+:Clc4ccc(N1C(=O)c3cc(F)ccc3N=C1n2cncn2)c(Cl)c4                                                 :     18.3322:     32.6200:     27.6013:      5.0187:     15.2510:     NO      : 213
+:Clc3ccc(CCC(Cn1cncn1)(C#N)c2ccccc2)cc3                                                        :     22.4477:     34.0200:     34.3669:     -0.3469:      4.2607:     YES     : 214
+:Oc1ccc(CC(C)NC)cc1                                                                            :     13.6616:     21.0100:     19.9232:      1.0868:      0.0633:     YES     : 216
+:CC(C)(C)C1=NN=C(SC)N(/N=C/C(C)C)C1=O                                                          :     17.8696:     21.0600:     26.8408:     -5.7808:     15.2248:     NO      : 217
+:Cc3cc(C)nn3c1nc2ccccc2n1                                                                      :     13.1557:     21.7300:     19.0915:      2.6385:      8.1217:     YES     : 220
+:Clc1cc(C)c(OCC(=O)OCCOCCCC)cc1                                                                :     16.4305:     22.6100:     24.4750:     -1.8650:      0.1304:     YES     : 225
+:OC(C)(c1ccc(Cl)cc1)c2ccc(Cl)cc2                                                               :     15.2892:     23.2900:     22.5987:      0.6913:      0.0985:     YES     : 228
+:CCCCSP(=O)(SCCCC)SCCCC                                                                        :     13.8813:     24.0800:     20.2844:      3.7956:      1.1348:     YES     : 230
+:CCOP(=S)(OCC)N2C(=O)c1ccccc1C2=O                                                              :     14.6537:     24.8200:     21.5540:      3.2660:      6.1306:     YES     : 234
+:Clc1ccc(cc1)C2SC(=O)N(C2C)C(=O)NC3CCCCC3                                                      :     19.7436:     26.4800:     29.9215:     -3.4415:      8.1830:     YES     : 239
+:Clc2ccc(c1cc(Cl)c(Cl)cc1Cl)c(Cl)c2Cl                                                          :     16.4732:     26.8400:     24.5453:      2.2947:      2.0982:     YES     : 240
+:FC(F)(F)c1cc(ccc1)C(c2ccccc2)(c3ccccc3)n4cncn4                                                :     17.2577:     28.3900:     25.8349:      2.5551:     11.2539:     NO      : 246
+:Clc1c(cc(Cl)c(Cl)c1Cl)c2cc(Cl)c(Cl)cc2Cl                                                      :     19.9148:     29.0500:     30.2030:     -1.1530:      2.1124:     YES     : 249
+:O=C1C=3CCCC=3NC(=O)N1C2CCCCC2                                                                 :     13.9366:     29.7000:     20.3752:      9.3248:     12.1881:     NO      : 252
+:O=[N+]([O-])c1c(C)c(C)c(C)c(c1C(C)(C)C)[N+]([O-])=O                                           :     15.1360:     20.4000:     22.3470:     -1.9470:      0.1324:     YES     : 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                        :     12.2544:     19.6700:     17.6098:      2.0602:     26.1581:     NO      : 265
+:O=C1N(C(=O)OC1(C)C=C)c2cc(Cl)cc(Cl)c2                                                         :     19.5889:     20.2900:     29.6673:     -9.3773:      2.1768:     YES     : 267
+:Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@@H](Cl)[C@@H](Cl)[C@H]1Cl                                       :     12.3747:     21.1600:     17.8076:      3.3524:      2.1167:     YES     : 269
+:[O-][N+](=O)c1c(C)c(C)cc([N+]([O-])=O)c1NC(CC)CC                                              :     16.4575:     22.5900:     24.5195:     -1.9295:      1.1358:     YES     : 274
+:O=C(Nc1ccccc1)C=2SCCOC=2C                                                                     :     18.6890:     26.2300:     28.1878:     -1.9578:     10.1054:     YES     : 281
+:COP(=S)(OC)SCN2C(=O)c1ccccc1C2=O                                                              :     15.8614:     30.4600:     23.5395:      6.9205:      7.1321:     YES     : 292
+:O=C(OCC)c1cn2nc(cc2nc1C)OP(=S)(OCC)OCC                                                        :     19.4718:     31.6000:     29.4747:      2.1253:      4.1759:     YES     : 293
+:ClC1=C(OP(=O)(OC)OC)[C@H]2CC=C[C@@H]12                                                        :     11.8368:     13.7800:     16.9232:     -3.1432:      5.1525:     YES     : 298
+:CCCN(CC1CC1)c2c(cc(cc2[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O                                      :     11.9544:     17.3600:     17.1166:      0.2434:      4.2575:     YES     : 303
+:Clc1ccc(NC(=O)CC)cc1Cl                                                                        :     16.1982:     22.6800:     24.0931:     -1.4131:      0.0756:     YES     : 310
+:ClCC(=O)N(COCCCC)c1c(cccc1CC)CC                                                               :     17.4819:     23.8200:     26.2034:     -2.3834:      1.1322:     YES     : 313
+:Clc2ccccc2C(C(Cl)Cl)c1ccc(Cl)cc1                                                              :     16.4629:     24.9400:     24.5282:      0.4118:      2.0973:     YES     : 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              :     11.8732:     25.1500:     16.9831:      8.1669:     25.1761:     NO      : 316
+:Fc1ccc(cc1Cl)N(C(=O)c2ccccc2)[C@@H](C)C(=O)OC                                                 :     17.7598:     25.9000:     26.6603:     -0.7603:      3.1791:     YES     : 318
+:S=P(OCC)(Oc1ccc(C#N)cc1)c2ccccc2                                                              :     17.8112:     28.4300:     26.7448:      1.6852:      2.1885:     YES     : 320
+:O=C(SCC)N1CCCCCC1                                                                             :     10.8344:     11.9200:     15.2753:     -3.3553:      0.1385:     YES     : 326
+:[O-][N+](=O)c1ccc(cc1)Oc2ccc(cc2[N+]([O-])=O)C(F)(F)F                                         :     17.2771:     26.5900:     25.8667:      0.7233:      0.2005:     YES     : 337
+:N#Cc3cncc3c1cccc2OC(F)(F)Oc12                                                                 :     16.6446:     28.9300:     24.8270:      4.1030:      8.2098:     YES     : 340
+:Clc1ccc(cc1)[C@H](C(C)C)C(=O)O[C@H](C#N)c3cccc(Oc2ccccc2)c3                                   :     19.2203:     34.6500:     29.0612:      5.5888:      2.2958:     YES     : 344
+:CC(C)(C)C(=O)N(Cc1ccccc1)C(C)C                                                                :     11.3528:     15.3000:     16.1276:     -0.8276:      2.1123:     YES     : 346
+:Clc2cc(Cl)ccc2c1ccc(Cl)cc1                                                                    :     13.9451:     18.1500:     20.3892:     -2.2392:      0.0789:     YES     : 348
+:Cc1csc(C)c1N(C(C)COC)C(=O)CCl                                                                 :     12.8906:     19.5500:     18.6556:      0.8944:      8.1266:     YES     : 351
+:O=P(N(C)C)(N(C)C)n1nc(nc1N)c2ccccc2                                                           :     18.2549:     27.0200:     27.4742:     -0.4542:      6.2008:     YES     : 363
+:Cc1cc(ccc1S(=O)C)OP(=O)(NC(C)C)OCC                                                            :     19.3719:     31.0300:     29.3105:      1.7195:      4.1427:     YES     : 368
-:CC(C)OC(=O)Nc1ccccc1                                                                          :     12.2070:     11.3600:     17.5319:     -6.1719:      1.0830:     YES     : 15
-:CCN(C(=O)SCC)C1CCCCC1                                                                         :      9.6932:     13.5600:     13.3994:      0.1606:      3.1094:     YES     : 16
-:CCOP(=S)(OCC)Oc1cnc2ccccc2n1                                                                  :     17.5061:     23.1000:     26.2432:     -3.1432:      1.1271:     YES     : 29
-:S=P(SCSP(=S)(OCC)OCC)(OCC)OCC                                                                 :     14.6744:     26.6900:     21.5882:      5.1018:      4.1433:     YES     : 41
-:COc1ccc(cc1)C(c2ccc(OC)cc2)C(Cl)(Cl)Cl                                                        :     18.7824:     29.3800:     28.3414:      1.0386:      2.1391:     YES     : 48
-:FC(F)(F)c1cc(ccc1)N2N=CC(NC)=C(Cl)C2=O                                                        :     11.3484:     29.9900:     16.1205:     13.8695:     12.1832:     NO      : 50
-:O=C(SCCC)N(CCCC)CC                                                                            :     10.6065:     10.1800:     14.9007:     -4.7207:      0.0960:     YES     : 58
-:COc1cc(Cl)c(cc1Cl)OC                                                                          :     11.8000:     11.8500:     16.8627:     -5.0127:      2.0584:     YES     : 60
-:Clc1c([N+]([O-])=O)c(Cl)c(Cl)cc1Cl                                                            :     11.9800:     13.5400:     17.1587:     -3.6187:      0.0740:     YES     : 61
-:[O-][N+](=O)c1cc(cc([N+]([O-])=O)c1N(CCC)CCC)C(F)(F)F                                         :     13.5917:     15.2300:     19.8082:     -4.5782:      1.2172:     YES     : 65
-:CCOP(=S)(OCC)OP(=S)(OCC)OCC                                                                   :     13.5669:     15.5500:     19.7674:     -4.2174:      0.1324:     YES     : 67
-:CSc1nc(NC)nc(NC(C)C)n1                                                                        :     14.0314:     19.6400:     20.5310:     -0.8910:      3.1276:     YES     : 76
-:CCN(CC)c1nc(C)cc(OP(=S)(OC)OC)n1                                                              :     16.1097:     20.3000:     23.9476:     -3.6476:      1.1631:     YES     : 79
-:OC(c1ccc(Cl)cc1)(c2ccc(Cl)cc2)C(Cl)(Cl)Cl                                                     :     16.6638:     21.3300:     24.8585:     -3.5285:      1.1217:     YES     : 82
-:CCN(CC)c1nc(C)cc(OP(=S)(OCC)OCC)n1                                                            :     16.0912:     21.5900:     23.9172:     -2.3272:      1.1685:     YES     : 84
-:CN(C)S(=O)(=O)N(SC(Cl)(Cl)F)c1ccc(C)cc1                                                       :     18.8650:     23.4500:     28.4772:     -5.0272:      5.1306:     YES     : 92
-:CC1(OC(=O)N(C1=O)c2cc(Cl)cc(Cl)c2)C(=O)OCC                                                    :     18.6789:     23.8300:     28.1713:     -4.3413:      1.1822:     YES     : 93
-:Clc1cc(I)c(Cl)cc1OP(=S)(OC)OC                                                                 :     14.9640:     24.3300:     22.0642:      2.2658:      8.0962:     YES     : 95
-:Brc1cc(Cl)c(OP(=O)(OCC)SCCC)cc1                                                               :     16.7090:     24.6500:     24.9328:     -0.2828:      3.1109:     YES     : 97
-:CC(C)(C)/N=C2\SCN(c1ccccc1)C(=O)N2C(C)C                                                       :     13.0904:     24.8700:     18.9842:      5.8858:     16.1600:     NO      : 99
-:Clc1ccc(cc1)S(=O)(=O)Oc2ccc(Cl)cc2                                                            :     19.9247:     25.0500:     30.2193:     -5.1693:      3.1088:     YES     : 101
-:CSc1nc(NCCCOC)nc(NC(C)C)n1                                                                    :     17.6733:     25.6300:     26.5180:     -0.8880:      4.1609:     YES     : 103
-:Clc1cc(OCCOC(=O)C(C)(Cl)Cl)c(Cl)cc1Cl                                                         :     18.7450:     25.6800:     28.2799:     -2.5999:      1.1263:     YES     : 104
-:Clc1ccc(cc1)C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl                                                        :     18.5932:     27.2200:     28.0303:     -0.8103:      1.1218:     YES     : 111
-:O=P(Sc1ccccc1)(Sc2ccccc2)OCC                                                                  :     16.4244:     27.9400:     24.4651:      3.4749:      9.0987:     YES     : 114
-:ClC2=C(Cl)[C@]3(Cl)C1COS(=O)(=O)OCC1[C@@]2(Cl)C3(Cl)Cl                                        :     14.8180:     29.0500:     21.8241:      7.2259:     23.1426:     NO      : 116
-:OC(c1ccc(Br)cc1)(c2ccc(Br)cc2)C(=O)OC(C)C                                                     :     16.3523:     29.3000:     24.3464:      4.9536:     12.1342:     NO      : 117
-:COP(=S)(OC)SCN1N=Nc2ccccc2C1=O                                                                :     18.7548:     31.4100:     28.2961:      3.1139:      7.1906:     YES     : 121
-:[O-][N+](=O)c1cc(cc([N+]([O-])=O)c1N(CCCC)CC)C(F)(F)F                                         :     12.1416:     15.2300:     17.4243:     -2.1943:      2.2084:     YES     : 133
-:CC(C)n1nc(OP(=S)(OCC)OCC)nc1Cl                                                                :     12.5892:     18.5400:     18.1601:      0.3799:      1.1630:     YES     : 138
-:C[C@@H]2CN(CC(C)Cc1ccc(cc1)C(C)(C)C)C[C@H](C)O2                                               :     12.8374:     19.2200:     18.5682:      0.6518:      5.1682:     YES     : 139
-:ClCC(=O)N(CCOCCC)c1c(cccc1CC)CC                                                               :     16.8837:     24.6700:     25.2200:     -0.5500:      1.1262:     YES     : 160
-:O=C(OC)\C(=N\OC)c2ccccc2COc1ccccc1C                                                           :     15.2270:     25.0400:     22.4966:      2.5434:     12.1465:     NO      : 161
-:CCCc1cc2OCOc2cc1COCCOCCOCCCC                                                                  :     17.9638:     27.4600:     26.9957:      0.4643:      6.1678:     YES     : 164
-:CC(C)Oc1cccc(c1)NC(=O)c2ccccc2C                                                               :     17.4776:     27.9100:     26.1964:      1.7136:      2.1203:     YES     : 165
-:O=C(OCC)NCCOc1ccc(cc1)Oc2ccccc2                                                               :     19.0369:     29.5700:     28.7598:      0.8102:      2.1190:     YES     : 169
-:Clc1ccc(cc1)N(C(C)C)C(=O)CSP(=S)(OC)OC                                                        :     19.6525:     30.6800:     29.7718:      0.9082:      3.1474:     YES     : 171
-:CN(c1ccccc1)C(=O)COc2nc3ccccc3s2                                                              :     18.5401:     31.2900:     27.9431:      3.3469:      8.1259:     YES     : 172
-:Clc1ccc(cc1)Oc2ccc(c(Cl)c2)C4(Cn3ncnc3)OCC(C)O4                                               :     18.4083:     35.4000:     27.7264:      7.6736:     18.1763:     NO      : 178
-:O=C4C=1CCCCC=1C(=O)N4c2cc3c(cc2F)OCC(=O)N3CC#C                                                :     17.9129:     35.5000:     26.9120:      8.5880:     20.2593:     NO      : 179
-:O=C(OCCCCC)COc1cc(c(F)cc1Cl)N3C(=O)C=2CCCCC=2C3=O                                             :     20.2998:     36.3400:     30.8359:      5.5041:     17.2241:     NO      : 180
-:CN(C)P(F)(=O)N(C)C                                                                            :      6.4562:      5.6200:      8.0779:     -2.4579:      3.0848:     YES     : 181
-:Clc1ccc(C[C@@H](Cl)C(=O)OC)cc1                                                                :     11.1484:     13.5700:     15.7916:     -2.2216:      0.0789:     YES     : 187
-:CNC(=O)N(C)c1nc2ccccc2s1                                                                      :     13.4024:     16.3400:     19.4970:     -3.1570:      6.0951:     YES     : 193
-:Clc2ccc(Cl)cc2c1ccc(Cl)cc1                                                                    :     13.9451:     18.1900:     20.3892:     -2.1992:      0.0789:     YES     : 200
-:Clc2ccc(Cl)cc2c1cc(Cl)ccc1Cl                                                                  :     14.8248:     19.4800:     21.8353:     -2.3553:      0.0862:     YES     : 207
-:O=C1NCCN1C(=O)NCC(C)C                                                                         :     14.2060:     19.2400:     20.8181:     -1.5781:      3.1423:     YES     : 208
-:O=S(C)(=O)c1cc(c(c(c1)[N+]([O-])=O)N(CCC)CCC)[N+]([O-])=O                                     :     19.5580:     30.9200:     29.6164:      1.3036:      2.1758:     YES     : 210
-:Clc1cccc(c1Cl)c2cncc2C#N                                                                      :     18.1328:     32.3700:     27.2736:      5.0964:      2.1377:     YES     : 212
-:Cc1cc(OP(=S)(OCC)OCC)nc(n1)N(C)C                                                              :     14.7111:     20.5900:     21.6484:     -1.0584:      2.1623:     YES     : 215
-:CCOP(=S)(OCC)SCS(=O)(=O)CC                                                                    :     16.6326:     23.1500:     24.8073:     -1.6573:      2.1075:     YES     : 227
-:FC(F)(F)c1cccc(c1)N2CC(CCl)C(Cl)C2=O                                                          :      9.6625:     24.3100:     13.3489:     10.9611:     12.1473:     NO      : 231
-:ClC(Cl)C(c1ccc(CC)cc1)c2ccc(cc2)CC                                                            :     17.2727:     24.8100:     25.8595:     -1.0495:      1.1211:     YES     : 233
-:O=S(=O)(CCSP(=S)(OCC)OCC)CC                                                                   :     14.5210:     26.1600:     21.3360:      4.8240:      3.1172:     YES     : 238
-:Cc1cc(ccc1S(=O)C)OP(=S)(OC)OC                                                                 :     17.1113:     28.0600:     25.5942:      2.4658:      4.1140:     YES     : 245
-:O=C(O)COc1nc(F)c(Cl)c(N)c1Cl                                                                  :     14.5247:     28.4500:     21.3420:      7.1080:      2.1261:     YES     : 247
-:O=C1C(=NN=C(C)N1N)c2ccccc2                                                                    :     14.7691:     28.6300:     21.7439:      6.8861:      7.1685:     YES     : 248
-:Clc2c(C(=O)NCc1ccc(cc1)C(C)(C)C)n(C)nc2CC                                                     :     16.8586:     29.3200:     25.1787:      4.1413:      4.1853:     YES     : 251
-:[O-][N+](=O)c1cc2c(c(c1C)[N+]([O-])=O)C(C)(C)CC2(C)C                                          :     15.1680:     19.4600:     22.3996:     -2.9396:      4.1519:     YES     : 253
-:ClCC(=O)N(CC=C)CC=C                                                                           :      8.5419:      8.7800:     11.5067:     -2.7267:      1.0970:     YES     : 259
-:ClC(Cl)(Cl)c1nc(OCC)sn1                                                                       :      9.0013:     10.4200:     12.2619:     -1.8419:      7.0860:     YES     : 260
-:CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n2cncn2                                                          :     16.1396:     22.2200:     23.9969:     -1.7769:      3.1384:     YES     : 272
-:CN(C)C(=O)SCCCCOc1ccccc1                                                                      :     15.5213:     23.7900:     22.9803:      0.8097:      2.0939:     YES     : 276
-:CC(C)(C)c1ccc(OCC(C)OS(=O)OCCCl)cc1                                                           :     16.9367:     25.6000:     25.3072:      0.2928:      6.1259:     YES     : 279
-:Clc1ccc(cc1)C(C(Cl)Cl)c2ccc(Cl)cc2                                                            :     16.8665:     26.5900:     25.1918:      1.3982:      1.1086:     YES     : 282
-:CSc1ccc(OP(=S)(OCC)SCCC)cc1                                                                   :     18.4156:     26.8700:     27.7384:     -0.8684:      3.1155:     YES     : 283
-:Clc1ccc(c(Cl)c1)[C@]3(Cn2ncnc2)OC[C@@H](CC)O3                                                 :     15.7373:     26.8100:     23.3355:      3.4745:     12.1390:     NO      : 284
-:O=S(C)c1ccc(OP(=S)(OCC)OCC)cc1                                                                :     16.9434:     27.9400:     25.3182:      2.6218:      1.1211:     YES     : 286
-:CCCN(CCC)C(=O)SCC                                                                             :      8.2527:      8.5400:     11.0312:     -2.4912:      2.0777:     YES     : 295
-:N#Cc1c(Cl)cccc1Cl                                                                             :     10.7204:      9.7500:     15.0880:     -5.3380:      1.0784:     YES     : 296
-:Clc1cc(NC(=O)N(C)OC)ccc1Br                                                                    :     15.8367:     24.3700:     23.4989:      0.8711:      3.0873:     YES     : 314
-:Clc2ccccc2C(c1ccc(Cl)cc1)C(Cl)(Cl)Cl                                                          :     16.4901:     25.5600:     24.5729:      0.9871:      2.1079:     YES     : 317
-:CCOP(=S)(OCC)Oc1ncn(n1)c2ccccc2                                                               :     18.8115:     28.2300:     28.3893:     -0.1593:      1.1709:     YES     : 319
-:S=P(OCC)(Oc1ccc(cc1)[N+]([O-])=O)c2ccccc2                                                     :     18.4616:     30.0600:     27.8141:      2.2459:      2.1373:     YES     : 322
-:CN(C)C2=NC(=O)N(C1CCCCC1)C(=O)N2C                                                             :     13.4684:     30.1400:     19.6056:     10.5344:      9.1600:     YES     : 323
-:c1cc(ccc1)c2ccccc2                                                                            :     11.3603:      9.0000:     16.1400:     -7.1400:      0.0636:     YES     : 325
-:Cl[C@@H]1[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@H](Cl)[C@@H]1Cl                                       :     12.3747:     17.4800:     17.8076:     -0.3276:      2.1167:     YES     : 327
-:ClC2=C(Cl)C3(Cl)C1C=CC(Cl)C1C2(Cl)C3(Cl)Cl                                                    :      7.9434:     18.4900:     10.5228:      7.9672:     15.1562:     NO      : 330
-:COP(=S)(OC)SCC(=O)N(C)C=O                                                                     :     14.9048:     21.4200:     21.9669:     -0.5469:      0.1173:     YES     : 332
-:Cc2ccc(/N=C/N(C)/C=N/c1ccc(C)cc1C)c(C)c2                                                      :     18.1620:     30.2900:     27.3214:      2.9686:     21.1865:     NO      : 341
-:CCC\C(=N\OCC)C=1C(=O)CC(CC=1O)C2CCCSC2                                                        :     18.1931:     33.0500:     27.3726:      5.6774:     13.2257:     NO      : 343
-:Clc1c(OC)c(Cl)c(Cl)c(Cl)c1Cl                                                                  :     11.6580:     15.1900:     16.6294:     -1.4394:      0.0777:     YES     : 345
-:n1c3ccccc3nc1c2ccco2                                                                          :     13.5203:     22.1000:     19.6908:      2.4092:      9.0917:     YES     : 357
-:O=C(c1ccc(Br)cc1)c2ccc(Br)cc2                                                                 :     15.1207:     25.3000:     22.3217:      2.9783:     12.0772:     NO      : 359
-:CC1CS\C(=N/P(=O)(OCC)OCC)S1                                                                   :      9.5390:     25.2900:     13.1459:     12.1441:     13.1296:     NO      : 360
-:Cc1cc(ccc1S(=O)(C)=O)OP(=S)(OC)OC                                                             :     18.4227:     28.5500:     27.7500:      0.8000:      4.1244:     YES     : 365
-:BrC2CC(Cn1cncn1)(OC2)c3ccc(Cl)cc3Cl                                                           :     18.9255:     29.9000:     28.5767:      1.3233:     11.1648:     NO      : 367
#:Clc1nc(NCC)nc(NCC)n1                                                                          :     11.5248:     17.8500:     16.4103:      1.4397:      2.1167:     YES     : 2
#:COP(=S)(NCC)OC(\C)=C/C(=O)OC(C)C                                                              :     17.3423:     17.9700:     25.9739:     -8.0039:      7.2094:     YES     : 3
#:Clc1cc(Cl)ccc1OP(=S)(OCC)OCC                                                                  :     15.4092:     18.8000:     22.7960:     -3.9960:      2.1012:     YES     : 4
#:Clc2nc(NC1CC1)nc(NC(C)C)n2                                                                    :     12.7772:     20.1800:     18.4693:      1.7107:      6.1532:     YES     : 6
#:O=C2c1ccccc1C(=O)c3ccccc23                                                                    :     14.3884:     21.4900:     21.1180:      0.3720:      4.1049:     YES     : 10
#:ClC(Cl)C(=O)N(CC=C)CC=C                                                                       :      9.5498:      9.7400:     13.1636:     -3.4236:      1.1049:     YES     : 13
#:CSc1nc(NC(C)C)nc(NC(C)C)n1                                                                    :     14.1361:     20.1300:     20.7031:     -0.5731:      3.1516:     YES     : 19
#:CCSCSP(=S)(OCC)OCC                                                                            :     10.8336:     15.4600:     15.2741:      0.1859:      3.0834:     YES     : 21
#:Nc1nc(NC(C)C)nc(Cl)n1                                                                         :     10.9396:     16.7600:     15.4484:      1.3116:      1.1297:     YES     : 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                         :     14.9432:     23.2900:     22.0299:      1.2601:     18.1483:     NO      : 30
#:O=C(OCC)C(SP(=S)(OC)OC)c1ccccc1                                                               :     15.5772:     23.3000:     23.0722:      0.2278:      1.1277:     YES     : 31
#:Clc1cc(Cl)ccc1OP(=S)(OCC)SCCC                                                                 :     18.3931:     24.0400:     27.7015:     -3.6615:      2.1141:     YES     : 33
#:Clc1cc(cc(Cl)c1)N2C(=O)C3(C)CC3(C)C2=O                                                        :     15.3952:     24.3600:     22.7731:      1.5869:     13.1436:     NO      : 36
#:O=C1SC(=NN1CSP(=S)(OC)OC)OC                                                                   :     12.4074:     24.4900:     17.8614:      6.6286:     10.1396:     YES     : 37
#:Clc2cc(Cl)ccc2Oc1ccc(OC(C)C(=O)OC)cc1                                                         :     21.8759:     28.0800:     33.4269:     -5.3469:      1.1486:     YES     : 43
#:Cl\C(Cl)=C/[C@@H]3[C@@H](C(=O)OCc2cccc(Oc1ccccc1)c2)C3(C)C                                    :     14.7923:     31.6800:     21.7820:      9.8980:     13.2394:     NO      : 54
#:Cl\C=C(\Cl)CSC(=O)N(C(C)C)C(C)C                                                               :      5.6516:     15.2900:      6.7553:      8.5347:     13.1242:     NO      : 64
#:Clc1cc(NC(=O)OC(C)C)ccc1                                                                      :     15.6449:     15.4900:     23.1836:     -7.6936:      0.0868:     YES     : 66
#:CC(C)(C)SCSP(=S)(OCC)OCC                                                                      :     11.3708:     16.8300:     16.1572:      0.6728:      2.1110:     YES     : 69
#:Clc1nc(NC(C)C)nc(NC(C)C)n1                                                                    :     14.1721:     17.6700:     20.7624:     -3.0924:      0.1544:     YES     : 71
#:S=P(Oc1ccc(cc1)C#N)(OC)OC                                                                     :     11.9949:     18.7300:     17.1832:      1.5468:      2.1683:     YES     : 74
#:Clc1cc(Cl)c(Cl)nc1OP(=S)(OC)OC                                                                :     15.8213:     19.3800:     23.4735:     -4.0935:      3.1143:     YES     : 75
#:ClCC(=O)N(CCOC)c1c(C)cccc1C                                                                   :     14.2480:     19.8000:     20.8871:     -1.0871:      1.0945:     YES     : 77
#:ClCC(=O)N(COC)c1c(cccc1CC)CC                                                                  :     16.3132:     20.0300:     24.2822:     -4.2522:      1.1121:     YES     : 78
#:CCCOP(=S)(OP(=S)(OCCC)OCCC)OCCC                                                               :     15.9228:     20.6200:     23.6403:     -3.0203:      0.1673:     YES     : 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                :     15.5839:     21.6300:     23.0832:     -1.4532:     21.1721:     NO      : 83
#:Clc1cc(ccc1OP(=O)(NC)OC)C(C)(C)C                                                              :     19.3329:     22.9300:     29.2464:     -6.3164:      2.1364:     YES     : 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                          :     15.4872:     23.5500:     22.9243:      0.6257:     18.1502:     NO      : 91
#:O=P(OC)(OC)OC(\C)=C\C(=O)OC(C)c1ccccc1                                                        :     17.6673:     23.9400:     26.5083:     -2.5683:      7.2116:     YES     : 94
#:Clc1cc(C(=C\Cl)\OP(=O)(OOC)OOC)c(Cl)cc1Cl                                                     :     14.6397:     24.3600:     21.5310:      2.8290:     15.1434:     NO      : 96
#:OC(CCCC)(Cn1cncn1)c2ccc(Cl)cc2Cl                                                              :     20.7300:     24.9200:     31.5431:     -6.6231:      5.1509:     YES     : 100
#:O[C@H]([C@H](Cc1ccc(Cl)cc1)n2cncn2)C(C)(C)C                                                   :     13.1176:     25.2100:     19.0288:      6.1812:      5.1497:     YES     : 102
#:OC(c1ccc(Cl)cc1)(c2ccc(Cl)cc2)C(=O)OC(C)C                                                     :     18.1241:     25.8500:     27.2591:     -1.4091:      0.1433:     YES     : 105
#:Clc1ccc(cc1Cl)N(C(=O)c2ccccc2)[C@@H](C)C(=O)OCC                                               :     20.2753:     29.4000:     30.7956:     -1.3956:      1.1866:     YES     : 118
#:COP(=S)(OC)O\C=C(/C)C(=O)OC                                                                   :     11.5757:     11.8600:     16.4941:     -4.6341:      8.1489:     YES     : 129
#:Cl/C(Cl)=C(/Cl)CSC(=O)N(C(C)C)C(C)C                                                           :     10.1988:     17.1200:     14.2306:      2.8894:     14.1438:     NO      : 135
#:CSc1nc(NCC)nc(NC(C)C)n1                                                                       :     13.1576:     20.1100:     19.0947:      1.0153:      4.1285:     YES     : 143
#:O=[N+]([O-])c1ccc(cc1Cl)OP(=S)(OC)OC                                                          :     18.0915:     22.8600:     27.2057:     -4.3457:      1.1142:     YES     : 153
#:O=C2CC(OC(=O)C1C(/C=C(\C)C)C1(C)C)C(C)=C2CC#C                                                 :     18.7514:     23.1100:     28.2904:     -5.1804:     17.2437:     NO      : 154
#:CCOP(=S)(OCC)SCC(=O)N(C)C(=O)OCC                                                              :     15.8708:     23.4600:     23.5549:     -0.0949:      0.1460:     YES     : 156
#:FC(F)C(F)(F)OCC(Cn1cncn1)c2ccc(Cl)cc2Cl                                                       :     14.9622:     23.3500:     22.0613:      1.2887:      8.2064:     YES     : 157
#:Clc2cccc(F)c2CN(CC)c1c(cc(cc1[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O                               :     15.2705:     24.1000:     22.5681:      1.5319:      2.2509:     YES     : 158
#:CC(C)(C)C(O)C(Oc1ccc(Cl)cc1)n2cncn2                                                           :     14.9698:     24.2200:     22.0737:      2.1463:      4.1390:     YES     : 159
#:C[Si](Cn1cncn1)(c2ccc(F)cc2)c3ccc(F)cc3                                                       :     17.8628:     26.1900:     26.8297:     -0.6397:      4.2178:     YES     : 163
#:CC(C)(C)c1ccc(cc1)CCOc3ncnc2ccccc23                                                           :     17.6965:     28.9700:     26.5563:      2.4137:      7.1418:     YES     : 167
#:CC(C)(C)N2N=CC(SCc1ccc(cc1)C(C)(C)C)=C(Cl)C2=O                                                :     14.5397:     31.8600:     21.3666:     10.4934:     11.1943:     NO      : 174
#:Clc2cc(ccc2Oc1cc(C(=O)OCC(=O)OCC)c(cc1)[N+]([O-])=O)C(F)(F)F                                  :     20.2125:     32.0100:     30.6923:      1.3177:      2.2436:     YES     : 175
#:CC(C)COP(=O)(OCC(C)C)OCC(C)C                                                                  :     10.0009:     11.6500:     13.9052:     -2.2552:      0.1211:     YES     : 184
#:Nc1c(Cl)c(C)cc(Cl)c1Cl                                                                        :     11.6026:     14.2200:     16.5382:     -2.3182:      0.0725:     YES     : 189
#:COc1nc(NCC)nc(NCC)n1                                                                          :     11.8330:     16.6900:     16.9170:     -0.2270:      3.1179:     YES     : 194
#:COc1nc(NCC)nc(NC(C)C)n1                                                                       :     13.5019:     16.7000:     19.6606:     -2.9606:      2.1324:     YES     : 195
#:Clc1nc(NCC)nc(n1)N(CC)CC                                                                      :     13.4629:     17.5300:     19.5965:     -2.0665:      3.1287:     YES     : 197
#:O=[N+]([O-])c1cc(cc(c1)C(=O)OC(C)C)C(=O)OC(C)C                                                :     15.7426:     21.6900:     23.3441:     -1.6541:      1.1551:     YES     : 219
#:CC(C)NP(=O)(OCC)Oc1ccccc1C(=O)OC(C)C                                                          :     16.1489:     22.0400:     24.0121:     -1.9721:      3.1324:     YES     : 221
#:Clc1cc(ccc1OP(=S)(OC)OC)[N+]([O-])=O                                                          :     17.8628:     22.4400:     26.8297:     -4.3897:      2.1148:     YES     : 224
#:S=P(N)(Oc1ccccc1C(=O)OC(C)C)OC                                                                :     15.5883:     22.8700:     23.0904:     -0.2204:      2.1282:     YES     : 226
#:Clc1cc(Cl)ccc1C(/OP(=O)(OCC)OCC)=C\Br                                                         :     13.4397:     24.6200:     19.5584:      5.0616:      9.1465:     YES     : 232
#:OC(Cn1cncn1)(c2ccccc2F)c3ccc(F)cc3                                                            :     19.8598:     25.3100:     30.1125:     -4.8025:      6.1909:     YES     : 236
#:O=C(OCc2cc(Cc1ccccc1)oc2)[C@@H]3[C@H](/C=C(\C)C)C3(C)C                                        :     17.6783:     27.2600:     26.5263:      0.7337:     21.2242:     NO      : 241
#:O=C(OCC#C)[C@@H](C)Oc1ccc(cc1)Oc2ncc(Cl)cc2F                                                  :     13.6891:     27.7400:     19.9684:      7.7716:      5.1813:     YES     : 244
#:[O-][N+](=O)c1ccc(OP(=O)(OC)OC)cc1                                                            :     17.1087:     19.8300:     25.5899:     -5.7599:      0.1052:     YES     : 256
#:COc1nc(NCC)nc(N[C@H](C)CC)n1                                                                  :     14.1202:     18.3600:     20.6771:     -2.3171:      2.1458:     YES     : 263
#:O=C(Oc1cc(C)c(c(C)c1)N(C)C)NC                                                                 :     14.8620:     18.8300:     21.8965:     -3.0665:      1.1033:     YES     : 264
#:Cc1cc(ccc1SC)OP(=S)(OC)OC                                                                     :     14.5828:     21.5300:     21.4376:      0.0924:      4.0991:     YES     : 270
#:[O-][N+](=O)c1ccc(OP(=O)(OCC)OCC)cc1                                                          :     17.0901:     21.5700:     25.5594:     -3.9894:      0.1106:     YES     : 271
#:S=P(Oc1ccc(cc1)[N+]([O-])=O)(OCC)OCC                                                          :     14.0549:     22.3200:     20.5696:      1.7504:      2.1117:     YES     : 273
#:CCN(CC)C(=O)C(C)Oc2cccc1ccccc12                                                               :     14.1472:     24.8400:     20.7214:      4.1186:      3.1138:     YES     : 277
#:CCCCN(CCCC)SN(C)C(=O)Oc1cccc2CC(C)(C)Oc12                                                     :     18.5037:     28.7000:     27.8833:      0.8167:      8.1779:     YES     : 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~~:     17.3649:     28.7200:     26.0112:      2.7088:     42.1320:     NO      : 288
#:CCOP(=S)(OCC)OC=1C=CC(=O)N(N=1)c2ccccc2                                                       :     22.2615:     30.1700:     34.0608:     -3.8908:      5.1994:     YES     : 291
#:O=P(OC)(OC)OC(/C)=C/C(=O)OC                                                                   :     16.4591:     11.2300:     24.5221:    -13.2921:      9.1768:     YES     : 297
#:CCCSP(=O)(SCCC)OCC                                                                            :      9.1304:     14.4000:     12.4742:      1.9258:      1.0957:     YES     : 299
#:CSc1nc(NCC)nc(NC(C)(C)C)n1                                                                    :     14.3552:     20.6100:     21.0634:     -0.4534:      4.1427:     YES     : 306
#:Clc2cc(OP(=S)(OC)c1ccccc1)c(Cl)cc2Br                                                          :     19.6016:     30.1900:     29.6881:      0.5019:      3.1290:     YES     : 321
#:CCOP(=S)(OCC)SCN1N=Nc2ccccc2C1=O                                                              :     19.2004:     32.0100:     29.0286:      2.9814:      7.1980:     YES     : 324
#:O=C1C(=NN=C(SC)N1N)C(C)(C)C                                                                   :     13.4150:     20.3300:     19.5178:      0.8122:      9.1692:     YES     : 331
#:O=C2CC(OC(=O)[C@@H]1[C@@H](/C=C(\C)C)C1(C)C)C(C)=C2CC=C                                       :     21.0323:     22.2900:     32.0401:     -9.7501:     15.2470:     NO      : 333
#:Clc2ccccc2/C(=C(/Cl)Cl)c1ccc(Cl)cc1                                                           :     16.2542:     22.6400:     24.1851:     -1.5451:     10.1279:     YES     : 334
#:OC(c1ccc(Cl)cc1)(c2ccc(Cl)cc2)C(=O)OCC                                                        :     16.2040:     25.9000:     24.1026:      1.7974:      0.1276:     YES     : 336
#:OC(\C(=C/c1ccc(Cl)cc1Cl)n2cncn2)C(C)(C)C                                                      :     18.4243:     27.0300:     27.7527:     -0.7227:     11.2043:     NO      : 338
#:COc1c(cc(c(C)c1[N+]([O-])=O)[N+]([O-])=O)C(C)(C)C                                             :     15.8879:     18.6200:     23.5830:     -4.9630:      1.1411:     YES     : 349
#:CCCN(CCC)C(=O)SCc1ccccc1                                                                      :     12.1735:     19.5100:     17.4767:      2.0333:      3.0889:     YES     : 350
#:Clc1ccc(NC(=O)C(C)(C)CCC)cc1                                                                  :     16.3830:     20.0200:     24.3970:     -4.3770:      1.1001:     YES     : 352
#:ClC2=C(Cl)[C@@]3(Cl)C1C(C(Cl)OC1Cl)[C@]2(Cl)C3(Cl)Cl                                          :     13.1704:     20.5500:     19.1156:      1.4344:     20.1322:     NO      : 353
#:Clc1cc(OP(=S)(CC)OCC)c(Cl)cc1Cl                                                               :     17.9563:     21.1000:     26.9833:     -5.8833:      0.1149:     YES     : 354
#:Clc1c(C(=O)OC)c(Cl)c(Cl)c(C(=O)OC)c1Cl                                                        :     16.9857:     21.2500:     25.3877:     -4.1377:      0.1202:     YES     : 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                :     19.0366:     23.6200:     28.7592:     -5.1392:     18.1662:     NO      : 358
#:Clc2cc(c1cc(Cl)c(Cl)cc1Cl)c(Cl)cc2Cl                                                          :     17.0979:     25.6400:     25.5721:      0.0679:      2.0974:     YES     : 361
#:OC(C(Cc1ccc(Cl)cc1Cl)n2cncn2)C(C)(C)C                                                         :     14.5700:     25.9500:     21.4165:      4.5335:      7.1485:     YES     : 362
#:O=P(Oc1ccccc1)(Oc2ccccc2)Oc3ccccc3                                                            :     18.6577:     28.6500:     28.1364:      0.5136:      4.1407:     YES     : 366
