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=  -4.13509 c1=   1.26940
InvTraining set: c0=  -7.32367 c1=   1.43298
Calibration set: c0=   3.92589 c1=   0.83360

Slope and intesept calculated with training set give the model:

Endpoint =  -4.1350887 ( 0.1685491) +    1.2693976 ( 0.0074510) * 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          =    0.4907
r02         =    0.4059
rr02        =    0.4044
(r2-r02)/r2 =    0.1729 should be < 0.1 [1]
(r2-rr02)/r2=    0.1760 should be < 0.1 [1]
k           =    1.0508 should be 0.85 <  k < 1.15 [1]
kk          =    0.9258 should be 0.85 < kk < 1.15 [1]
Rm2(test)   =    0.3478 should be > 0.5 [2]

n           =      90
r2          =    0.4907
r02         =    0.4044
rr02        =    0.4059
(r2-r02)/r2 =    0.1760 should be < 0.1 [1]
(r2-rr02)/r2=    0.1729 should be < 0.1 [1]
k           =    0.9258 should be 0.85 <  k < 1.15 [1]
kk          =    1.0508 should be 0.85 < kk < 1.15 [1]
R*m2(test)  =    0.3465 should be > 0.5 [2]

Average Rm2 = 0.3472 should be larger 0.5 [3]
Delta Rm2 = 0.0013 should be lower 0.2 [3]
$$$
        :  n :  R2   :  CCC  :  IIC  :  CII  :  Q2   : 5-fold:  Q2F1 :  Q2F2 :  Q2F3 : <Rm2> :  RMSE  :    MAE :  F     
       A:  92: 0.7283: 0.8428: 0.6861: 0.8479: 0.7177: 0.7146:       :       :       :       :    3.64:    2.85:      241
       P:  87: 0.7380: 0.8270: 0.6791: 0.8429: 0.7259: 0.7225:       :       :       :       :    3.64:    2.86:      239
       C:  90: 0.4907: 0.6710: 0.5106: 0.7595: 0.4679: 0.4616: 0.2793: 0.2671: 0.6470: 0.3472:    4.15:    3.24:       85

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                                                                 :     17.3168:     17.9200:     17.8468:      0.0732:      1.1620:     YES     : 1
+:Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@@H]1Cl                                        :     16.4722:     20.3100:     16.7747:      3.5353:      2.1186:     YES     : 7
+:CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC                                                              :     19.7068:     21.5400:     20.8807:      0.6593:      1.1484:     YES     : 11
+:CCOP(=S)(OCC)SCCl                                                                             :     14.3935:     10.5300:     14.1360:     -3.6060:      1.0755:     YES     : 14
+:c1ccccc1Nc2ccccc2                                                                             :     16.3711:     14.5500:     16.6464:     -2.0964:      3.0657:     YES     : 17
+:[O-][N+](=O)c1cc(cc([N+]([O-])=O)c1N(CC(=C)C)CC)C(F)(F)F                                      :     16.8087:     15.0000:     17.2018:     -2.2018:      2.2272:     YES     : 20
+:Clc2ccccc2CN1OCC(C)(C)C1=O                                                                    :     16.4470:     17.0000:     16.7428:      0.2572:      4.1379:     YES     : 24
+:Cc1cc(OP(=S)(OCC)OCC)nc(n1)C(C)C                                                              :     19.0230:     17.1400:     20.0127:     -2.8727:      1.1683:     YES     : 25
+:Clc1ccc(NC(=O)N(C)OC)cc1Cl                                                                    :     22.9126:     22.4400:     24.9501:     -2.5101:      0.0945:     YES     : 27
+:O=C2OC(=NN2c1cc(OC(C)C)c(Cl)cc1Cl)C(C)(C)C                                                    :     20.0707:     25.0600:     21.3425:      3.7175:      9.1760:     YES     : 38
+:O=C(Nc1ccccc1)c2ccccc2I                                                                       :     23.2520:     29.1400:     25.3809:      3.7591:      4.0944:     YES     : 46
+:OC(Cn1cncn1)(CCc2ccc(Cl)cc2)C(C)(C)C                                                          :     24.0889:     29.5100:     26.4433:      3.0667:      5.1706:     YES     : 49
+:CC=1OCCS(=O)(=O)C=1C(=O)Nc2ccccc2                                                             :     27.9939:     31.0000:     31.4003:     -0.4003:      5.1602:     YES     : 52
+:Cl\C(Cl)=C/C3C(C(=O)OC(C#N)c2cccc(Oc1ccccc1)c2)C3(C)C                                         :     22.3951:     33.1900:     24.2932:      8.8968:     12.3252:     NO      : 55
+:CC(C)CN(CC(C)C)C(=O)SCC                                                                       :     13.3586:      9.4900:     12.8222:     -3.3322:      1.1108:     YES     : 57
+:ClC(Cl)(Cl)c1cccc(Cl)n1                                                                       :     13.7942:     10.8900:     13.3753:     -2.4853:      2.0636:     YES     : 59
+:Clc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl                                                                  :     16.7207:     14.6900:     17.0902:     -2.4002:      0.0616:     YES     : 62
+:S=P(SC1OCCOC1SP(=S)(OCC)OCC)(OCC)OCC                                                          :     22.4786:     17.5100:     24.3992:     -6.8892:      9.1826:     YES     : 70
+:Clc1cc(cc(Cl)c1N)[N+]([O-])=O                                                                 :     17.9198:     17.8900:     18.6123:     -0.7223:      1.0938:     YES     : 72
+:CC(C)OC(=O)\C=C(/C)\C=C\C[C@@H](C)CCCC(C)(C)OC                                                :     18.3304:     21.7100:     19.1335:      2.5765:     14.2550:     NO      : 85
+:CN(C)S(=O)(=O)N(SC(Cl)(Cl)F)c1ccccc1                                                          :     23.3090:     21.6800:     25.4534:     -3.7734:      5.1209:     YES     : 87
+:CS(=O)(=O)Oc1cc2c(cc1)OC(OCC)C2(C)C                                                           :     23.4939:     21.8400:     25.6880:     -3.8480:      2.1570:     YES     : 88
+:Clc2cc(Cl)ccc2Oc1ccc(cc1)[N+]([O-])=O                                                         :     24.8519:     26.1200:     27.4119:     -1.2919:      1.1077:     YES     : 106
+:CSc1cc(Cl)c(cc1Cl)OP(=O)(OCC)OCC                                                              :     24.5501:     26.5200:     27.0287:     -0.5087:      4.1064:     YES     : 108
+:Fc1ccc(cc1Cl)N(C(=O)c2ccccc2)[C@@H](C)C(=O)OC(C)C                                             :     25.5669:     26.7000:     28.3194:     -1.6194:      4.1889:     YES     : 110
+:Clc1ccc(SCSP(=S)(OCC)OCC)cc1                                                                  :     23.1572:     27.1900:     25.2606:      1.9294:      3.1059:     YES     : 112
+:O=S(=O)(Cc1ccc(Cl)cc1)c2ccc(Cl)cc2                                                            :     26.0102:     28.8800:     28.8823:     -0.0023:      3.1015:     YES     : 115
+:CCOP(=S)(OCC)SCN1c2ccc(Cl)cc2OC1=O                                                            :     29.5293:     31.2200:     33.3493:     -2.1293:      4.1849:     YES     : 120
+:OC(c1ccccc1Cl)(c2cncnc2)c3ccc(Cl)cc3                                                          :     27.9991:     31.6500:     31.4070:      0.2430:      0.1793:     YES     : 122
+:O=C(N(CCOc1c(Cl)cc(Cl)cc1Cl)C(C)C)n2ccnc2                                                     :     28.1039:     33.0700:     31.5400:      1.5300:      3.1678:     YES     : 123
+:CCOP(=S)(OCC)Oc1ccc2c(c1)OC(=O)C(Cl)=C2C                                                      :     30.5883:     33.2200:     34.6936:     -1.4736:      2.1815:     YES     : 124
+:COP(=O)(OC)O\C=C(\Cl)Cl                                                                       :      8.0667:      7.8000:      6.1047:      1.6953:     10.0990:     YES     : 126
+:O=C(SCCC)N(CCC)CCC                                                                            :     15.1639:      9.8200:     15.1140:     -5.2940:      0.0960:     YES     : 127
+:Nc1cc(Cl)cc(Cl)c1                                                                             :     14.9159:     11.2000:     14.7991:     -3.5991:      0.0540:     YES     : 128
+:Oc2ccccc2c1ccccc1                                                                             :     15.8291:     12.4700:     15.9583:     -3.4883:      0.0644:     YES     : 130
+:O=C1NC(=O)[C@@H]2CC=CC[C@H]12                                                                 :     16.4661:     13.3900:     16.7669:     -3.3769:      5.1252:     YES     : 131
+:O=C(Oc1ccccc1C(C)CC)NC                                                                        :     16.3548:     14.6000:     16.6257:     -2.0257:      0.0834:     YES     : 132
+:Cc2cc(C)nc(Nc1ccccc1)n2                                                                       :     18.5523:     17.2800:     19.4151:     -2.1351:      4.1139:     YES     : 136
+:CC(C)OP(=O)(SCc1ccccc1)OC(C)C                                                                 :     20.2874:     18.4400:     21.6177:     -3.1777:      1.1223:     YES     : 137
+:Cl[C@@H]1[C@H](Cl)[C@H](Cl)[C@H](Cl)[C@@H](Cl)[C@H]1Cl                                        :     16.4722:     20.7800:     16.7747:      4.0053:      2.1186:     YES     : 146
+:Clc2ccc(OS(=O)(=O)c1ccccc1)cc2                                                                :     23.9679:     22.5400:     26.2897:     -3.7497:      4.0980:     YES     : 151
+:Fc3ccc(NC(=O)c2cccnc2Oc1cccc(c1)C(F)(F)F)c(F)c3                                               :     27.1815:     28.4500:     30.3690:     -1.9190:      3.2797:     YES     : 166
+:CCC\C(=N\OCC)C1=C(O)CC(CC(C)SCC)CC1=O                                                         :     20.4645:     29.6300:     21.8425:      7.7875:      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                           :     21.7392:     33.3500:     23.4606:      9.8894:     12.3245:     NO      : 177
+:O=S(CCSP(=S)(OCC)OCC)CC                                                                       :     15.6311:      8.4100:     15.7070:     -7.2970:      2.1083:     YES     : 182
+:Clc1cc(Cl)c(Cl)c(Cl)c1Cl                                                                      :     15.8123:     11.1100:     15.9370:     -4.8270:      0.0535:     YES     : 183
+:Cc1cc(OC(=O)NC)cc(C)c1Br                                                                      :     15.8934:     13.2500:     16.0399:     -2.7899:      3.0849:     YES     : 186
+:S=P(Oc1cnccn1)(OCC)OCC                                                                        :     16.5833:     14.0400:     16.9157:     -2.8757:      2.1295:     YES     : 188
+:COP1(=S)Oc2ccccc2CO1                                                                          :     13.1582:     16.1400:     12.5679:      3.5721:      8.0773:     YES     : 192
+:CN(C)C(=O)NC1CCCCCCC1                                                                         :     13.5558:     17.9500:     13.0726:      4.8774:      2.1191:     YES     : 198
+:Nc1nc(NC(C)CC)nc(Cl)n1                                                                        :     18.3882:     18.3200:     19.2069:     -0.8869:      1.1389:     YES     : 201
+:Clc1c(N)cc(Cl)c(Cl)c1Cl                                                                       :     19.0472:     18.5500:     20.0434:     -1.4934:      0.0629:     YES     : 202
+:Cc1cc(ccc1S(=O)(C)=O)OP(=O)(NC(C)C)OCC                                                        :     28.4904:     31.3400:     32.0306:     -0.6906:      4.1532:     YES     : 211
+:Clc4ccc(N1C(=O)c3cc(F)ccc3N=C1n2cncn2)c(Cl)c4                                                 :     24.7075:     32.6200:     27.2286:      5.3914:     15.2510:     NO      : 213
+:Clc3ccc(CCC(Cn1cncn1)(C#N)c2ccccc2)cc3                                                        :     29.5418:     34.0200:     33.3652:      0.6548:      4.2607:     YES     : 214
+:Oc1ccc(CC(C)NC)cc1                                                                            :     18.4301:     21.0100:     19.2600:      1.7500:      0.0633:     YES     : 216
+:CC(C)(C)C1=NN=C(SC)N(/N=C/C(C)C)C1=O                                                          :     20.1486:     21.0600:     21.4415:     -0.3815:     15.2248:     NO      : 217
+:Cc3cc(C)nn3c1nc2ccccc2n1                                                                      :     18.5628:     21.7300:     19.4285:      2.3015:      8.1217:     YES     : 220
+:Clc1cc(C)c(OCC(=O)OCCOCCCC)cc1                                                                :     22.6403:     22.6100:     24.6045:     -1.9945:      0.1304:     YES     : 225
+:OC(C)(c1ccc(Cl)cc1)c2ccc(Cl)cc2                                                               :     21.2140:     23.2900:     22.7939:      0.4961:      0.0985:     YES     : 228
+:CCCCSP(=O)(SCCCC)SCCCC                                                                        :     19.1268:     24.0800:     20.1444:      3.9356:      1.1348:     YES     : 230
+:CCOP(=S)(OCC)N2C(=O)c1ccccc1C2=O                                                              :     21.7143:     24.8200:     23.4290:      1.3910:      6.1306:     YES     : 234
+:Clc1ccc(cc1)C2SC(=O)N(C2C)C(=O)NC3CCCCC3                                                      :     25.8796:     26.4800:     28.7165:     -2.2365:      8.1830:     YES     : 239
+:Clc2ccc(c1cc(Cl)c(Cl)cc1Cl)c(Cl)c2Cl                                                          :     22.4311:     26.8400:     24.3390:      2.5010:      2.0982:     YES     : 240
+:FC(F)(F)c1cc(ccc1)C(c2ccccc2)(c3ccccc3)n4cncn4                                                :     24.3605:     28.3900:     26.7881:      1.6019:     11.2539:     NO      : 246
+:Clc1c(cc(Cl)c(Cl)c1Cl)c2cc(Cl)c(Cl)cc2Cl                                                      :     27.5258:     29.0500:     30.8061:     -1.7561:      2.1124:     YES     : 249
+:O=C1C=3CCCC=3NC(=O)N1C2CCCCC2                                                                 :     17.2828:     29.7000:     17.8037:     11.8963:     12.1881:     NO      : 252
+:O=[N+]([O-])c1c(C)c(C)c(C)c(c1C(C)(C)C)[N+]([O-])=O                                           :     20.9960:     20.4000:     22.5172:     -2.1172:      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                        :     14.8570:     19.6700:     14.7244:      4.9456:     26.1581:     NO      : 265
+:O=C1N(C(=O)OC1(C)C=C)c2cc(Cl)cc(Cl)c2                                                         :     25.4767:     20.2900:     28.2049:     -7.9149:      2.1768:     YES     : 267
+:Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@@H](Cl)[C@@H](Cl)[C@H]1Cl                                       :     16.3240:     21.1600:     16.5866:      4.5734:      2.1167:     YES     : 269
+:[O-][N+](=O)c1c(C)c(C)cc([N+]([O-])=O)c1NC(CC)CC                                              :     22.5184:     22.5900:     24.4497:     -1.8597:      1.1358:     YES     : 274
+:O=C(Nc1ccccc1)C=2SCCOC=2C                                                                     :     27.2991:     26.2300:     30.5183:     -4.2883:     10.1054:     YES     : 281
+:COP(=S)(OC)SCN2C(=O)c1ccccc1C2=O                                                              :     24.3816:     30.4600:     26.8149:      3.6451:      7.1321:     YES     : 292
+:O=C(OCC)c1cn2nc(cc2nc1C)OP(=S)(OCC)OCC                                                        :     27.4816:     31.6000:     30.7500:      0.8500:      4.1759:     YES     : 293
+:ClC1=C(OP(=O)(OC)OC)[C@H]2CC=C[C@@H]12                                                        :     17.1787:     13.7800:     17.6716:     -3.8916:      5.1525:     YES     : 298
+:CCCN(CC1CC1)c2c(cc(cc2[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O                                      :     14.9615:     17.3600:     14.8570:      2.5030:      4.2575:     YES     : 303
+:Clc1ccc(NC(=O)CC)cc1Cl                                                                        :     21.9361:     22.6800:     23.7106:     -1.0306:      0.0756:     YES     : 310
+:ClCC(=O)N(COCCCC)c1c(cccc1CC)CC                                                               :     23.6597:     23.8200:     25.8985:     -2.0785:      1.1322:     YES     : 313
+:Clc2ccccc2C(C(Cl)Cl)c1ccc(Cl)cc1                                                              :     22.5441:     24.9400:     24.4823:      0.4577:      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              :     18.6871:     25.1500:     19.5862:      5.5638:     25.1761:     NO      : 316
+:Fc1ccc(cc1Cl)N(C(=O)c2ccccc2)[C@@H](C)C(=O)OC                                                 :     24.5294:     25.9000:     27.0025:     -1.1025:      3.1791:     YES     : 318
+:S=P(OCC)(Oc1ccc(C#N)cc1)c2ccccc2                                                              :     25.2833:     28.4300:     27.9594:      0.4706:      2.1885:     YES     : 320
+:O=C(SCC)N1CCCCCC1                                                                             :     14.9055:     11.9200:     14.7859:     -2.8659:      0.1385:     YES     : 326
+:[O-][N+](=O)c1ccc(cc1)Oc2ccc(cc2[N+]([O-])=O)C(F)(F)F                                         :     23.2732:     26.5900:     25.4079:      1.1821:      0.2005:     YES     : 337
+:N#Cc3cncc3c1cccc2OC(F)(F)Oc12                                                                 :     21.5987:     28.9300:     23.2823:      5.6477:      8.2098:     YES     : 340
+:Clc1ccc(cc1)[C@H](C(C)C)C(=O)O[C@H](C#N)c3cccc(Oc2ccccc2)c3                                   :     26.2516:     34.6500:     29.1887:      5.4613:      2.2958:     YES     : 344
+:CC(C)(C)C(=O)N(Cc1ccccc1)C(C)C                                                                :     15.8586:     15.3000:     15.9958:     -0.6958:      2.1123:     YES     : 346
+:Clc2cc(Cl)ccc2c1ccc(Cl)cc1                                                                    :     19.1809:     18.1500:     20.2132:     -2.0632:      0.0789:     YES     : 348
+:Cc1csc(C)c1N(C(C)COC)C(=O)CCl                                                                 :     18.2796:     19.5500:     19.0690:      0.4810:      8.1266:     YES     : 351
+:O=P(N(C)C)(N(C)C)n1nc(nc1N)c2ccccc2                                                           :     25.4713:     27.0200:     28.1981:     -1.1781:      6.2008:     YES     : 363
+:Cc1cc(ccc1S(=O)C)OP(=O)(NC(C)C)OCC                                                            :     26.5428:     31.0300:     29.5582:      1.4718:      4.1427:     YES     : 368
-:CC(C)OC(=O)Nc1ccccc1                                                                          :     16.5106:     11.3600:     16.8234:     -5.4634:      1.0830:     YES     : 15
-:CCN(C(=O)SCC)C1CCCCC1                                                                         :     12.4759:     13.5600:     11.7018:      1.8582:      3.1094:     YES     : 16
-:CCOP(=S)(OCC)Oc1cnc2ccccc2n1                                                                  :     23.7864:     23.1000:     26.0593:     -2.9593:      1.1271:     YES     : 29
-:S=P(SCSP(=S)(OCC)OCC)(OCC)OCC                                                                 :     21.0380:     26.6900:     22.5705:      4.1195:      4.1433:     YES     : 41
-:COc1ccc(cc1)C(c2ccc(OC)cc2)C(Cl)(Cl)Cl                                                        :     25.1943:     29.3800:     27.8465:      1.5335:      2.1391:     YES     : 48
-:FC(F)(F)c1cc(ccc1)N2N=CC(NC)=C(Cl)C2=O                                                        :     19.9956:     29.9900:     21.2473:      8.7427:     12.1832:     NO      : 50
-:O=C(SCCC)N(CCCC)CC                                                                            :     15.1639:     10.1800:     15.1140:     -4.9340:      0.0960:     YES     : 58
-:COc1cc(Cl)c(cc1Cl)OC                                                                          :     17.3146:     11.8500:     17.8441:     -5.9941:      2.0584:     YES     : 60
-:Clc1c([N+]([O-])=O)c(Cl)c(Cl)cc1Cl                                                            :     16.5711:     13.5400:     16.9003:     -3.3603:      0.0740:     YES     : 61
-:[O-][N+](=O)c1cc(cc([N+]([O-])=O)c1N(CCC)CCC)C(F)(F)F                                         :     18.9004:     15.2300:     19.8571:     -4.6271:      1.2172:     YES     : 65
-:CCOP(=S)(OCC)OP(=S)(OCC)OCC                                                                   :     19.0977:     15.5500:     20.1075:     -4.5575:      0.1324:     YES     : 67
-:CSc1nc(NC)nc(NC(C)C)n1                                                                        :     19.7281:     19.6400:     20.9077:     -1.2677:      3.1276:     YES     : 76
-:CCN(CC)c1nc(C)cc(OP(=S)(OC)OC)n1                                                              :     21.6002:     20.3000:     23.2841:     -2.9841:      1.1631:     YES     : 79
-:OC(c1ccc(Cl)cc1)(c2ccc(Cl)cc2)C(Cl)(Cl)Cl                                                     :     22.6063:     21.3300:     24.5612:     -3.2312:      1.1217:     YES     : 82
-:CCN(CC)c1nc(C)cc(OP(=S)(OCC)OCC)n1                                                            :     22.3097:     21.5900:     24.1848:     -2.5948:      1.1685:     YES     : 84
-:CN(C)S(=O)(=O)N(SC(Cl)(Cl)F)c1ccc(C)cc1                                                       :     24.6775:     23.4500:     27.1904:     -3.7404:      5.1306:     YES     : 92
-:CC1(OC(=O)N(C1=O)c2cc(Cl)cc(Cl)c2)C(=O)OCC                                                    :     23.7659:     23.8300:     26.0333:     -2.2033:      1.1822:     YES     : 93
-:Clc1cc(I)c(Cl)cc1OP(=S)(OC)OC                                                                 :     22.4057:     24.3300:     24.3066:      0.0234:      8.0962:     YES     : 95
-:Brc1cc(Cl)c(OP(=O)(OCC)SCCC)cc1                                                               :     23.8486:     24.6500:     26.1382:     -1.4882:      3.1109:     YES     : 97
-:CC(C)(C)/N=C2\SCN(c1ccccc1)C(=O)N2C(C)C                                                       :     19.5596:     24.8700:     20.6938:      4.1762:     16.1600:     NO      : 99
-:Clc1ccc(cc1)S(=O)(=O)Oc2ccc(Cl)cc2                                                            :     26.4216:     25.0500:     29.4045:     -4.3545:      3.1088:     YES     : 101
-:CSc1nc(NCCCOC)nc(NC(C)C)n1                                                                    :     24.7221:     25.6300:     27.2471:     -1.6171:      4.1609:     YES     : 103
-:Clc1cc(OCCOC(=O)C(C)(Cl)Cl)c(Cl)cc1Cl                                                         :     24.8522:     25.6800:     27.4123:     -1.7323:      1.1263:     YES     : 104
-:Clc1ccc(cc1)C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl                                                        :     24.8030:     27.2200:     27.3498:     -0.1298:      1.1218:     YES     : 111
-:O=P(Sc1ccccc1)(Sc2ccccc2)OCC                                                                  :     23.3998:     27.9400:     25.5686:      2.3714:      9.0987:     YES     : 114
-:ClC2=C(Cl)[C@]3(Cl)C1COS(=O)(=O)OCC1[C@@]2(Cl)C3(Cl)Cl                                        :     22.7690:     29.0500:     24.7678:      4.2822:     23.1426:     NO      : 116
-:OC(c1ccc(Br)cc1)(c2ccc(Br)cc2)C(=O)OC(C)C                                                     :     24.7264:     29.3000:     27.2526:      2.0474:     12.1342:     NO      : 117
-:COP(=S)(OC)SCN1N=Nc2ccccc2C1=O                                                                :     25.5049:     31.4100:     28.2407:      3.1693:      7.1906:     YES     : 121
-:[O-][N+](=O)c1cc(cc([N+]([O-])=O)c1N(CCCC)CC)C(F)(F)F                                         :     16.6091:     15.2300:     16.9484:     -1.7184:      2.2084:     YES     : 133
-:CC(C)n1nc(OP(=S)(OCC)OCC)nc1Cl                                                                :     18.6012:     18.5400:     19.4773:     -0.9373:      1.1630:     YES     : 138
-:C[C@@H]2CN(CC(C)Cc1ccc(cc1)C(C)(C)C)C[C@H](C)O2                                               :     19.2883:     19.2200:     20.3494:     -1.1294:      5.1682:     YES     : 139
-:ClCC(=O)N(CCOCCC)c1c(cccc1CC)CC                                                               :     23.3619:     24.6700:     25.5205:     -0.8505:      1.1262:     YES     : 160
-:O=C(OC)\C(=N\OC)c2ccccc2COc1ccccc1C                                                           :     21.6702:     25.0400:     23.3730:      1.6670:     12.1465:     NO      : 161
-:CCCc1cc2OCOc2cc1COCCOCCOCCCC                                                                  :     24.7025:     27.4600:     27.2222:      0.2378:      6.1678:     YES     : 164
-:CC(C)Oc1cccc(c1)NC(=O)c2ccccc2C                                                               :     24.0399:     27.9100:     26.3811:      1.5289:      2.1203:     YES     : 165
-:O=C(OCC)NCCOc1ccc(cc1)Oc2ccccc2                                                               :     27.5627:     29.5700:     30.8530:     -1.2830:      2.1190:     YES     : 169
-:Clc1ccc(cc1)N(C(C)C)C(=O)CSP(=S)(OC)OC                                                        :     26.2498:     30.6800:     29.1863:      1.4937:      3.1474:     YES     : 171
-:CN(c1ccccc1)C(=O)COc2nc3ccccc3s2                                                              :     26.8483:     31.2900:     29.9460:      1.3440:      8.1259:     YES     : 172
-:Clc1ccc(cc1)Oc2ccc(c(Cl)c2)C4(Cn3ncnc3)OCC(C)O4                                               :     25.4763:     35.4000:     28.2044:      7.1956:     18.1763:     NO      : 178
-:O=C4C=1CCCCC=1C(=O)N4c2cc3c(cc2F)OCC(=O)N3CC#C                                                :     25.5725:     35.5000:     28.3266:      7.1734:     20.2593:     NO      : 179
-:O=C(OCCCCC)COc1cc(c(F)cc1Cl)N3C(=O)C=2CCCCC=2C3=O                                             :     30.8078:     36.3400:     34.9722:      1.3678:     17.2241:     NO      : 180
-:CN(C)P(F)(=O)N(C)C                                                                            :      9.3302:      5.6200:      7.7086:     -2.0886:      3.0848:     YES     : 181
-:Clc1ccc(C[C@@H](Cl)C(=O)OC)cc1                                                                :     16.2193:     13.5700:     16.4537:     -2.8837:      0.0789:     YES     : 187
-:CNC(=O)N(C)c1nc2ccccc2s1                                                                      :     18.5455:     16.3400:     19.4066:     -3.0666:      6.0951:     YES     : 193
-:Clc2ccc(Cl)cc2c1ccc(Cl)cc1                                                                    :     19.1809:     18.1900:     20.2132:     -2.0232:      0.0789:     YES     : 200
-:Clc2ccc(Cl)cc2c1cc(Cl)ccc1Cl                                                                  :     19.9973:     19.4800:     21.2494:     -1.7694:      0.0862:     YES     : 207
-:O=C1NCCN1C(=O)NCC(C)C                                                                         :     19.0903:     19.2400:     20.0981:     -0.8581:      3.1423:     YES     : 208
-:O=S(C)(=O)c1cc(c(c(c1)[N+]([O-])=O)N(CCC)CCC)[N+]([O-])=O                                     :     27.3201:     30.9200:     30.5450:      0.3750:      2.1758:     YES     : 210
-:Clc1cccc(c1Cl)c2cncc2C#N                                                                      :     25.9435:     32.3700:     28.7975:      3.5725:      2.1377:     YES     : 212
-:Cc1cc(OP(=S)(OCC)OCC)nc(n1)N(C)C                                                              :     20.2030:     20.5900:     21.5106:     -0.9206:      2.1623:     YES     : 215
-:CCOP(=S)(OCC)SCS(=O)(=O)CC                                                                    :     22.4572:     23.1500:     24.3720:     -1.2220:      2.1075:     YES     : 227
-:FC(F)(F)c1cccc(c1)N2CC(CCl)C(Cl)C2=O                                                          :     17.3920:     24.3100:     17.9422:      6.3678:     12.1473:     NO      : 231
-:ClC(Cl)C(c1ccc(CC)cc1)c2ccc(cc2)CC                                                            :     24.0081:     24.8100:     26.3408:     -1.5308:      1.1211:     YES     : 233
-:O=S(=O)(CCSP(=S)(OCC)OCC)CC                                                                   :     19.8215:     26.1600:     21.0262:      5.1338:      3.1172:     YES     : 238
-:Cc1cc(ccc1S(=O)C)OP(=S)(OC)OC                                                                 :     24.5148:     28.0600:     26.9840:      1.0760:      4.1140:     YES     : 245
-:O=C(O)COc1nc(F)c(Cl)c(N)c1Cl                                                                  :     21.5419:     28.4500:     23.2101:      5.2399:      2.1261:     YES     : 247
-:O=C1C(=NN=C(C)N1N)c2ccccc2                                                                    :     20.2360:     28.6300:     21.5525:      7.0775:      7.1685:     YES     : 248
-:Clc2c(C(=O)NCc1ccc(cc1)C(C)(C)C)n(C)nc2CC                                                     :     24.3799:     29.3200:     26.8128:      2.5072:      4.1853:     YES     : 251
-:[O-][N+](=O)c1cc2c(c(c1C)[N+]([O-])=O)C(C)(C)CC2(C)C                                          :     22.1200:     19.4600:     23.9440:     -4.4840:      4.1519:     YES     : 253
-:ClCC(=O)N(CC=C)CC=C                                                                           :     12.6266:      8.7800:     11.8931:     -3.1131:      1.0970:     YES     : 259
-:ClC(Cl)(Cl)c1nc(OCC)sn1                                                                       :     12.9589:     10.4200:     12.3149:     -1.8949:      7.0860:     YES     : 260
-:CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n2cncn2                                                          :     22.4896:     22.2200:     24.4132:     -2.1932:      3.1384:     YES     : 272
-:CN(C)C(=O)SCCCCOc1ccccc1                                                                      :     21.9640:     23.7900:     23.7459:      0.0441:      2.0939:     YES     : 276
-:CC(C)(C)c1ccc(OCC(C)OS(=O)OCCCl)cc1                                                           :     23.7154:     25.6000:     25.9692:     -0.3692:      6.1259:     YES     : 279
-:Clc1ccc(cc1)C(C(Cl)Cl)c2ccc(Cl)cc2                                                            :     22.5895:     26.5900:     24.5399:      2.0501:      1.1086:     YES     : 282
-:CSc1ccc(OP(=S)(OCC)SCCC)cc1                                                                   :     25.4424:     26.8700:     28.1614:     -1.2914:      3.1155:     YES     : 283
-:Clc1ccc(c(Cl)c1)[C@]3(Cn2ncnc2)OC[C@@H](CC)O3                                                 :     21.7206:     26.8100:     23.4370:      3.3730:     12.1390:     NO      : 284
-:O=S(C)c1ccc(OP(=S)(OCC)OCC)cc1                                                                :     23.3959:     27.9400:     25.5636:      2.3764:      1.1211:     YES     : 286
-:CCCN(CCC)C(=O)SCC                                                                             :     11.5657:      8.5400:     10.5464:     -2.0064:      2.0777:     YES     : 295
-:N#Cc1c(Cl)cccc1Cl                                                                             :     15.2288:      9.7500:     15.1963:     -5.4463:      1.0784:     YES     : 296
-:Clc1cc(NC(=O)N(C)OC)ccc1Br                                                                    :     22.0963:     24.3700:     23.9139:      0.4561:      3.0873:     YES     : 314
-:Clc2ccccc2C(c1ccc(Cl)cc1)C(Cl)(Cl)Cl                                                          :     21.5542:     25.5600:     23.2258:      2.3342:      2.1079:     YES     : 317
-:CCOP(=S)(OCC)Oc1ncn(n1)c2ccccc2                                                               :     24.7034:     28.2300:     27.2234:      1.0066:      1.1709:     YES     : 319
-:S=P(OCC)(Oc1ccc(cc1)[N+]([O-])=O)c2ccccc2                                                     :     26.1133:     30.0600:     29.0131:      1.0469:      2.1373:     YES     : 322
-:CN(C)C2=NC(=O)N(C1CCCCC1)C(=O)N2C                                                             :     19.8968:     30.1400:     21.1219:      9.0181:      9.1600:     YES     : 323
-:c1cc(ccc1)c2ccccc2                                                                            :     15.9465:      9.0000:     16.1074:     -7.1074:      0.0636:     YES     : 325
-:Cl[C@@H]1[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@H](Cl)[C@@H]1Cl                                       :     16.3240:     17.4800:     16.5866:      0.8934:      2.1167:     YES     : 327
-:ClC2=C(Cl)C3(Cl)C1C=CC(Cl)C1C2(Cl)C3(Cl)Cl                                                    :     13.9184:     18.4900:     13.5329:      4.9571:     15.1562:     NO      : 330
-:COP(=S)(OC)SCC(=O)N(C)C=O                                                                     :     21.3186:     21.4200:     22.9266:     -1.5066:      0.1173:     YES     : 332
-:Cc2ccc(/N=C/N(C)/C=N/c1ccc(C)cc1C)c(C)c2                                                      :     22.0023:     30.2900:     23.7946:      6.4954:     21.1865:     NO      : 341
-:CCC\C(=N\OCC)C=1C(=O)CC(CC=1O)C2CCCSC2                                                        :     25.6122:     33.0500:     28.3770:      4.6730:     13.2257:     NO      : 343
-:Clc1c(OC)c(Cl)c(Cl)c(Cl)c1Cl                                                                  :     16.3089:     15.1900:     16.5673:     -1.3773:      0.0777:     YES     : 345
-:n1c3ccccc3nc1c2ccco2                                                                          :     20.0652:     22.1000:     21.3357:      0.7643:      9.0917:     YES     : 357
-:O=C(c1ccc(Br)cc1)c2ccc(Br)cc2                                                                 :     22.9846:     25.3000:     25.0415:      0.2585:     12.0772:     NO      : 359
-:CC1CS\C(=N/P(=O)(OCC)OCC)S1                                                                   :     15.1051:     25.2900:     15.0393:     10.2507:     13.1296:     NO      : 360
-:Cc1cc(ccc1S(=O)(C)=O)OP(=S)(OC)OC                                                             :     26.4625:     28.5500:     29.4563:     -0.9063:      4.1244:     YES     : 365
-:BrC2CC(Cn1cncn1)(OC2)c3ccc(Cl)cc3Cl                                                           :     25.3906:     29.9000:     28.0957:      1.8043:     11.1648:     NO      : 367
#:Clc1nc(NCC)nc(NCC)n1                                                                          :     17.6227:     17.8500:     18.2351:     -0.3851:      2.1167:     YES     : 2
#:COP(=S)(NCC)OC(\C)=C/C(=O)OC(C)C                                                              :     20.8104:     17.9700:     22.2816:     -4.3116:      7.2094:     YES     : 3
#:Clc1cc(Cl)ccc1OP(=S)(OCC)OCC                                                                  :     22.0679:     18.8000:     23.8778:     -5.0778:      2.1012:     YES     : 4
#:Clc2nc(NC1CC1)nc(NC(C)C)n2                                                                    :     17.2860:     20.1800:     17.8077:      2.3723:      6.1532:     YES     : 6
#:O=C2c1ccccc1C(=O)c3ccccc23                                                                    :     18.7878:     21.4900:     19.7141:      1.7759:      4.1049:     YES     : 10
#:ClC(Cl)C(=O)N(CC=C)CC=C                                                                       :     14.6733:      9.7400:     14.4912:     -4.7512:      1.1049:     YES     : 13
#:CSc1nc(NC(C)C)nc(NC(C)C)n1                                                                    :     20.1861:     20.1300:     21.4891:     -1.3591:      3.1516:     YES     : 19
#:CCSCSP(=S)(OCC)OCC                                                                            :     14.9945:     15.4600:     14.8989:      0.5611:      3.0834:     YES     : 21
#:Nc1nc(NC(C)C)nc(Cl)n1                                                                         :     15.8538:     16.7600:     15.9897:      0.7703:      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                         :     21.2999:     23.2900:     22.9029:      0.3871:     18.1483:     NO      : 30
#:O=C(OCC)C(SP(=S)(OC)OC)c1ccccc1                                                               :     22.4385:     23.3000:     24.3482:     -1.0482:      1.1277:     YES     : 31
#:Clc1cc(Cl)ccc1OP(=S)(OCC)SCCC                                                                 :     26.1636:     24.0400:     29.0770:     -5.0370:      2.1141:     YES     : 33
#:Clc1cc(cc(Cl)c1)N2C(=O)C3(C)CC3(C)C2=O                                                        :     22.7956:     24.3600:     24.8016:     -0.4416:     13.1436:     NO      : 36
#:O=C1SC(=NN1CSP(=S)(OC)OC)OC                                                                   :     16.2433:     24.4900:     16.4841:      8.0059:     10.1396:     YES     : 37
#:Clc2cc(Cl)ccc2Oc1ccc(OC(C)C(=O)OC)cc1                                                         :     28.9380:     28.0800:     32.5987:     -4.5187:      1.1486:     YES     : 43
#:Cl\C(Cl)=C/[C@@H]3[C@@H](C(=O)OCc2cccc(Oc1ccccc1)c2)C3(C)C                                    :     22.8368:     31.6800:     24.8539:      6.8261:     13.2394:     NO      : 54
#:Cl\C=C(\Cl)CSC(=O)N(C(C)C)C(C)C                                                               :      9.5629:     15.2900:      8.0040:      7.2860:     13.1242:     NO      : 64
#:Clc1cc(NC(=O)OC(C)C)ccc1                                                                      :     22.2679:     15.4900:     24.1317:     -8.6417:      0.0868:     YES     : 66
#:CC(C)(C)SCSP(=S)(OCC)OCC                                                                      :     16.5839:     16.8300:     16.9165:     -0.0865:      2.1110:     YES     : 69
#:Clc1nc(NC(C)C)nc(NC(C)C)n1                                                                    :     20.8659:     17.6700:     22.3521:     -4.6821:      0.1544:     YES     : 71
#:S=P(Oc1ccc(cc1)C#N)(OC)OC                                                                     :     16.7884:     18.7300:     17.1761:      1.5539:      2.1683:     YES     : 74
#:Clc1cc(Cl)c(Cl)nc1OP(=S)(OC)OC                                                                :     23.4125:     19.3800:     25.5846:     -6.2046:      3.1143:     YES     : 75
#:ClCC(=O)N(CCOC)c1c(C)cccc1C                                                                   :     17.9743:     19.8000:     18.6814:      1.1186:      1.0945:     YES     : 77
#:ClCC(=O)N(COC)c1c(cccc1CC)CC                                                                  :     21.9999:     20.0300:     23.7915:     -3.7615:      1.1121:     YES     : 78
#:CCCOP(=S)(OP(=S)(OCCC)OCCC)OCCC                                                               :     21.7078:     20.6200:     23.4208:     -2.8008:      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                :     22.6179:     21.6300:     24.5760:     -2.9460:     21.1721:     NO      : 83
#:Clc1cc(ccc1OP(=O)(NC)OC)C(C)(C)C                                                              :     26.6833:     22.9300:     29.7367:     -6.8067:      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                          :     21.4481:     23.5500:     23.0910:      0.4590:     18.1502:     NO      : 91
#:O=P(OC)(OC)OC(\C)=C\C(=O)OC(C)c1ccccc1                                                        :     26.6664:     23.9400:     29.7152:     -5.7752:      7.2116:     YES     : 94
#:Clc1cc(C(=C\Cl)\OP(=O)(OOC)OOC)c(Cl)cc1Cl                                                     :     19.3170:     24.3600:     20.3858:      3.9742:     15.1434:     NO      : 96
#:OC(CCCC)(Cn1cncn1)c2ccc(Cl)cc2Cl                                                              :     26.4539:     24.9200:     29.4455:     -4.5255:      5.1509:     YES     : 100
#:O[C@H]([C@H](Cc1ccc(Cl)cc1)n2cncn2)C(C)(C)C                                                   :     16.8991:     25.2100:     17.3166:      7.8934:      5.1497:     YES     : 102
#:OC(c1ccc(Cl)cc1)(c2ccc(Cl)cc2)C(=O)OC(C)C                                                     :     25.1985:     25.8500:     27.8518:     -2.0018:      0.1433:     YES     : 105
#:Clc1ccc(cc1Cl)N(C(=O)c2ccccc2)[C@@H](C)C(=O)OCC                                               :     27.9384:     29.4000:     31.3298:     -1.9298:      1.1866:     YES     : 118
#:COP(=S)(OC)O\C=C(/C)C(=O)OC                                                                   :     15.6476:     11.8600:     15.7279:     -3.8679:      8.1489:     YES     : 129
#:Cl/C(Cl)=C(/Cl)CSC(=O)N(C(C)C)C(C)C                                                           :     15.3617:     17.1200:     15.3651:      1.7549:     14.1438:     NO      : 135
#:CSc1nc(NCC)nc(NC(C)C)n1                                                                       :     18.6817:     20.1100:     19.5795:      0.5305:      4.1285:     YES     : 143
#:O=[N+]([O-])c1ccc(cc1Cl)OP(=S)(OC)OC                                                          :     25.2484:     22.8600:     27.9151:     -5.0551:      1.1142:     YES     : 153
#:O=C2CC(OC(=O)C1C(/C=C(\C)C)C1(C)C)C(C)=C2CC#C                                                 :     26.2876:     23.1100:     29.2343:     -6.1243:     17.2437:     NO      : 154
#:CCOP(=S)(OCC)SCC(=O)N(C)C(=O)OCC                                                              :     22.7923:     23.4600:     24.7974:     -1.3374:      0.1460:     YES     : 156
#:FC(F)C(F)(F)OCC(Cn1cncn1)c2ccc(Cl)cc2Cl                                                       :     25.9120:     23.3500:     28.7575:     -5.4075:      8.2064:     YES     : 157
#:Clc2cccc(F)c2CN(CC)c1c(cc(cc1[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O                               :     22.5524:     24.1000:     24.4929:     -0.3929:      2.2509:     YES     : 158
#:CC(C)(C)C(O)C(Oc1ccc(Cl)cc1)n2cncn2                                                           :     21.1051:     24.2200:     22.6557:      1.5643:      4.1390:     YES     : 159
#:C[Si](Cn1cncn1)(c2ccc(F)cc2)c3ccc(F)cc3                                                       :     26.0376:     26.1900:     28.9170:     -2.7270:      4.2178:     YES     : 163
#:CC(C)(C)c1ccc(cc1)CCOc3ncnc2ccccc23                                                           :     24.9851:     28.9700:     27.5809:      1.3891:      7.1418:     YES     : 167
#:CC(C)(C)N2N=CC(SCc1ccc(cc1)C(C)(C)C)=C(Cl)C2=O                                                :     24.9021:     31.8600:     27.4755:      4.3845:     11.1943:     NO      : 174
#:Clc2cc(ccc2Oc1cc(C(=O)OCC(=O)OCC)c(cc1)[N+]([O-])=O)C(F)(F)F                                  :     27.9914:     32.0100:     31.3971:      0.6129:      2.2436:     YES     : 175
#:CC(C)COP(=O)(OCC(C)C)OCC(C)C                                                                  :     13.4249:     11.6500:     12.9064:     -1.2564:      0.1211:     YES     : 184
#:Nc1c(Cl)c(C)cc(Cl)c1Cl                                                                        :     16.0648:     14.2200:     16.2575:     -2.0375:      0.0725:     YES     : 189
#:COc1nc(NCC)nc(NCC)n1                                                                          :     18.4259:     16.6900:     19.2547:     -2.5647:      3.1179:     YES     : 194
#:COc1nc(NCC)nc(NC(C)C)n1                                                                       :     20.1647:     16.7000:     21.4619:     -4.7619:      2.1324:     YES     : 195
#:Clc1nc(NCC)nc(n1)N(CC)CC                                                                      :     17.8824:     17.5300:     18.5648:     -1.0348:      3.1287:     YES     : 197
#:O=[N+]([O-])c1cc(cc(c1)C(=O)OC(C)C)C(=O)OC(C)C                                                :     24.3731:     21.6900:     26.8041:     -5.1141:      1.1551:     YES     : 219
#:CC(C)NP(=O)(OCC)Oc1ccccc1C(=O)OC(C)C                                                          :     22.7841:     22.0400:     24.7869:     -2.7469:      3.1324:     YES     : 221
#:Clc1cc(ccc1OP(=S)(OC)OC)[N+]([O-])=O                                                          :     24.4625:     22.4400:     26.9176:     -4.4776:      2.1148:     YES     : 224
#:S=P(N)(Oc1ccccc1C(=O)OC(C)C)OC                                                                :     21.2490:     22.8700:     22.8383:      0.0317:      2.1282:     YES     : 226
#:Clc1cc(Cl)ccc1C(/OP(=O)(OCC)OCC)=C\Br                                                         :     20.1469:     24.6200:     21.4393:      3.1807:      9.1465:     YES     : 232
#:OC(Cn1cncn1)(c2ccccc2F)c3ccc(F)cc3                                                            :     28.4162:     25.3100:     31.9364:     -6.6264:      6.1909:     YES     : 236
#:O=C(OCc2cc(Cc1ccccc1)oc2)[C@@H]3[C@H](/C=C(\C)C)C3(C)C                                        :     25.2005:     27.2600:     27.8544:     -0.5944:     21.2242:     NO      : 241
#:O=C(OCC#C)[C@@H](C)Oc1ccc(cc1)Oc2ncc(Cl)cc2F                                                  :     20.4541:     27.7400:     21.8294:      5.9106:      5.1813:     YES     : 244
#:[O-][N+](=O)c1ccc(OP(=O)(OC)OC)cc1                                                            :     22.9697:     19.8300:     25.0226:     -5.1926:      0.1052:     YES     : 256
#:COc1nc(NCC)nc(N[C@H](C)CC)n1                                                                  :     19.9668:     18.3600:     21.2107:     -2.8507:      2.1458:     YES     : 263
#:O=C(Oc1cc(C)c(c(C)c1)N(C)C)NC                                                                 :     20.4127:     18.8300:     21.7767:     -2.9467:      1.1033:     YES     : 264
#:Cc1cc(ccc1SC)OP(=S)(OC)OC                                                                     :     21.3069:     21.5300:     22.9119:     -1.3819:      4.0991:     YES     : 270
#:[O-][N+](=O)c1ccc(OP(=O)(OCC)OCC)cc1                                                          :     23.6792:     21.5700:     25.9233:     -4.3533:      0.1106:     YES     : 271
#:S=P(Oc1ccc(cc1)[N+]([O-])=O)(OCC)OCC                                                          :     21.7794:     22.3200:     23.5116:     -1.1916:      2.1117:     YES     : 273
#:CCN(CC)C(=O)C(C)Oc2cccc1ccccc12                                                               :     21.6913:     24.8400:     23.3998:      1.4402:      3.1138:     YES     : 277
#:CCCCN(CCCC)SN(C)C(=O)Oc1cccc2CC(C)(C)Oc12                                                     :     27.1827:     28.7000:     30.3706:     -1.6706:      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~~:     26.0646:     28.7200:     28.9512:     -0.2312:     42.1320:     NO      : 288
#:CCOP(=S)(OCC)OC=1C=CC(=O)N(N=1)c2ccccc2                                                       :     28.2275:     30.1700:     31.6969:     -1.5269:      5.1994:     YES     : 291
#:O=P(OC)(OC)OC(/C)=C/C(=O)OC                                                                   :     22.3874:     11.2300:     24.2835:    -13.0535:      9.1768:     YES     : 297
#:CCCSP(=O)(SCCC)OCC                                                                            :     13.0734:     14.4000:     12.4603:      1.9397:      1.0957:     YES     : 299
#:CSc1nc(NCC)nc(NC(C)(C)C)n1                                                                    :     20.3660:     20.6100:     21.7175:     -1.1075:      4.1427:     YES     : 306
#:Clc2cc(OP(=S)(OC)c1ccccc1)c(Cl)cc2Br                                                          :     27.0471:     30.1900:     30.1984:     -0.0084:      3.1290:     YES     : 321
#:CCOP(=S)(OCC)SCN1N=Nc2ccccc2C1=O                                                              :     25.9970:     32.0100:     28.8654:      3.1446:      7.1980:     YES     : 324
#:O=C1C(=NN=C(SC)N1N)C(C)(C)C                                                                   :     18.4972:     20.3300:     19.3453:      0.9847:      9.1692:     YES     : 331
#:O=C2CC(OC(=O)[C@@H]1[C@@H](/C=C(\C)C)C1(C)C)C(C)=C2CC=C                                       :     28.0886:     22.2900:     31.5206:     -9.2306:     15.2470:     NO      : 333
#:Clc2ccccc2/C(=C(/Cl)Cl)c1ccc(Cl)cc1                                                           :     22.2387:     22.6400:     24.0947:     -1.4547:     10.1279:     YES     : 334
#:OC(c1ccc(Cl)cc1)(c2ccc(Cl)cc2)C(=O)OCC                                                        :     22.7827:     25.9000:     24.7853:      1.1147:      0.1276:     YES     : 336
#:OC(\C(=C/c1ccc(Cl)cc1Cl)n2cncn2)C(C)(C)C                                                      :     24.0218:     27.0300:     26.3581:      0.6719:     11.2043:     NO      : 338
#:COc1c(cc(c(C)c1[N+]([O-])=O)[N+]([O-])=O)C(C)(C)C                                             :     23.9224:     18.6200:     26.2320:     -7.6120:      1.1411:     YES     : 349
#:CCCN(CCC)C(=O)SCc1ccccc1                                                                      :     16.5552:     19.5100:     16.8800:      2.6300:      3.0889:     YES     : 350
#:Clc1ccc(NC(=O)C(C)(C)CCC)cc1                                                                  :     22.8172:     20.0200:     24.8291:     -4.8091:      1.1001:     YES     : 352
#:ClC2=C(Cl)[C@@]3(Cl)C1C(C(Cl)OC1Cl)[C@]2(Cl)C3(Cl)Cl                                          :     19.0939:     20.5500:     20.1027:      0.4473:     20.1322:     NO      : 353
#:Clc1cc(OP(=S)(CC)OCC)c(Cl)cc1Cl                                                               :     23.9932:     21.1000:     26.3218:     -5.2218:      0.1149:     YES     : 354
#:Clc1c(C(=O)OC)c(Cl)c(Cl)c(C(=O)OC)c1Cl                                                        :     23.4003:     21.2500:     25.5692:     -4.3192:      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                :     27.1174:     23.6200:     30.2877:     -6.6677:     18.1662:     NO      : 358
#:Clc2cc(c1cc(Cl)c(Cl)cc1Cl)c(Cl)cc2Cl                                                          :     23.6812:     25.6400:     25.9257:     -0.2857:      2.0974:     YES     : 361
#:OC(C(Cc1ccc(Cl)cc1Cl)n2cncn2)C(C)(C)C                                                         :     19.0230:     25.9500:     20.0127:      5.9373:      7.1485:     YES     : 362
#:O=P(Oc1ccccc1)(Oc2ccccc2)Oc3ccccc3                                                            :     27.6122:     28.6500:     30.9157:     -2.2657:      4.1407:     YES     : 366
