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=  -3.66174 c1=   1.24328
InvTraining set: c0=  -6.49819 c1=   1.40512
Calibration set: c0=   4.95827 c1=   0.78924

Slope and intesept calculated with training set give the model:

Endpoint =  -3.6617409 ( 0.1875007) +    1.2432844 ( 0.0082434) * 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          =    0.4873
r02         =    0.4216
rr02        =    0.3755
(r2-r02)/r2 =    0.1350 should be < 0.1 [1]
(r2-rr02)/r2=    0.2295 should be < 0.1 [1]
k           =    1.0432 should be 0.85 <  k < 1.15 [1]
kk          =    0.9313 should be 0.85 < kk < 1.15 [1]
Rm2(test)   =    0.3624 should be > 0.5 [2]

n           =      90
r2          =    0.4873
r02         =    0.3755
rr02        =    0.4216
(r2-r02)/r2 =    0.2295 should be < 0.1 [1]
(r2-rr02)/r2=    0.1350 should be < 0.1 [1]
k           =    0.9313 should be 0.85 <  k < 1.15 [1]
kk          =    1.0432 should be 0.85 < kk < 1.15 [1]
R*m2(test)  =    0.3244 should be > 0.5 [2]

Average Rm2 = 0.3434 should be larger 0.5 [3]
Delta Rm2 = 0.0380 should be lower 0.2 [3]
$$$
        :  n :  R2   :  CCC  :  IIC  :  CII  :  Q2   : 5-fold:  Q2F1 :  Q2F2 :  Q2F3 : <Rm2> :  RMSE  :    MAE :  F     
       A:  92: 0.7268: 0.8418: 0.7161: 0.8453: 0.7150: 0.7120:       :       :       :       :    3.65:    2.90:      239
       P:  87: 0.7064: 0.8012: 0.6674: 0.8212: 0.6912: 0.6852:       :       :       :       :    3.88:    3.05:      204
       C:  90: 0.4873: 0.6746: 0.5323: 0.7771: 0.4622: 0.4576: 0.2718: 0.2594: 0.6433: 0.3434:    4.18:    3.21:       84

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                                                                 :     17.2144:     17.9200:     17.7406:      0.1794:      1.1620:     YES     : 1
+:Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@@H]1Cl                                        :     13.9149:     20.3100:     13.6384:      6.6716:      2.1186:     YES     : 7
+:CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC                                                              :     19.4931:     21.5400:     20.5737:      0.9663:      1.1484:     YES     : 11
+:CCOP(=S)(OCC)SCCl                                                                             :     14.6578:     10.5300:     14.5621:     -4.0321:      1.0755:     YES     : 14
+:c1ccccc1Nc2ccccc2                                                                             :     16.1862:     14.5500:     16.4623:     -1.9123:      3.0657:     YES     : 17
+:[O-][N+](=O)c1cc(cc([N+]([O-])=O)c1N(CC(=C)C)CC)C(F)(F)F                                      :     16.6663:     15.0000:     17.0592:     -2.0592:      2.2272:     YES     : 20
+:Clc2ccccc2CN1OCC(C)(C)C1=O                                                                    :     15.5795:     17.0000:     15.7080:      1.2920:      4.1379:     YES     : 24
+:Cc1cc(OP(=S)(OCC)OCC)nc(n1)C(C)C                                                              :     19.0474:     17.1400:     20.0196:     -2.8796:      1.1683:     YES     : 25
+:Clc1ccc(NC(=O)N(C)OC)cc1Cl                                                                    :     23.0233:     22.4400:     24.9627:     -2.5227:      0.0945:     YES     : 27
+:O=C2OC(=NN2c1cc(OC(C)C)c(Cl)cc1Cl)C(C)(C)C                                                    :     20.5132:     25.0600:     21.8420:      3.2180:      9.1760:     YES     : 38
+:O=C(Nc1ccccc1)c2ccccc2I                                                                       :     23.4334:     29.1400:     25.4726:      3.6674:      4.0944:     YES     : 46
+:OC(Cn1cncn1)(CCc2ccc(Cl)cc2)C(C)(C)C                                                          :     25.5186:     29.5100:     28.0651:      1.4449:      5.1706:     YES     : 49
+:CC=1OCCS(=O)(=O)C=1C(=O)Nc2ccccc2                                                             :     27.2915:     31.0000:     30.2694:      0.7306:      5.1602:     YES     : 52
+:Cl\C(Cl)=C/C3C(C(=O)OC(C#N)c2cccc(Oc1ccccc1)c2)C3(C)C                                         :     23.8918:     33.1900:     26.0426:      7.1474:     12.3252:     NO      : 55
+:CC(C)CN(CC(C)C)C(=O)SCC                                                                       :     13.6976:      9.4900:     13.3683:     -3.8783:      1.1108:     YES     : 57
+:ClC(Cl)(Cl)c1cccc(Cl)n1                                                                       :     14.4523:     10.8900:     14.3066:     -3.4166:      2.0636:     YES     : 59
+:Clc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl                                                                  :     16.8797:     14.6900:     17.3245:     -2.6345:      0.0616:     YES     : 62
+:S=P(SC1OCCOC1SP(=S)(OCC)OCC)(OCC)OCC                                                          :     21.0596:     17.5100:     22.5213:     -5.0113:      9.1826:     YES     : 70
+:Clc1cc(cc(Cl)c1N)[N+]([O-])=O                                                                 :     18.1518:     17.8900:     18.9061:     -1.0161:      1.0938:     YES     : 72
+:CC(C)OC(=O)\C=C(/C)\C=C\C[C@@H](C)CCCC(C)(C)OC                                                :     18.0626:     21.7100:     18.7952:      2.9148:     14.2550:     NO      : 85
+:CN(C)S(=O)(=O)N(SC(Cl)(Cl)F)c1ccccc1                                                          :     24.5445:     21.6800:     26.8540:     -5.1740:      5.1209:     YES     : 87
+:CS(=O)(=O)Oc1cc2c(cc1)OC(OCC)C2(C)C                                                           :     23.0529:     21.8400:     24.9996:     -3.1596:      2.1570:     YES     : 88
+:Clc2cc(Cl)ccc2Oc1ccc(cc1)[N+]([O-])=O                                                         :     25.0231:     26.1200:     27.4491:     -1.3291:      1.1077:     YES     : 106
+:CSc1cc(Cl)c(cc1Cl)OP(=O)(OCC)OCC                                                              :     24.4644:     26.5200:     26.7545:     -0.2345:      4.1064:     YES     : 108
+:Fc1ccc(cc1Cl)N(C(=O)c2ccccc2)[C@@H](C)C(=O)OC(C)C                                             :     26.9177:     26.7000:     29.8046:     -3.1046:      4.1889:     YES     : 110
+:Clc1ccc(SCSP(=S)(OCC)OCC)cc1                                                                  :     21.7628:     27.1900:     23.3956:      3.7944:      3.1059:     YES     : 112
+:O=S(=O)(Cc1ccc(Cl)cc1)c2ccc(Cl)cc2                                                            :     25.9414:     28.8800:     28.5909:      0.2891:      3.1015:     YES     : 115
+:CCOP(=S)(OCC)SCN1c2ccc(Cl)cc2OC1=O                                                            :     30.1558:     31.2200:     33.8305:     -2.6105:      4.1849:     YES     : 120
+:OC(c1ccccc1Cl)(c2cncnc2)c3ccc(Cl)cc3                                                          :     28.3776:     31.6500:     31.6197:      0.0303:      0.1793:     YES     : 122
+:O=C(N(CCOc1c(Cl)cc(Cl)cc1Cl)C(C)C)n2ccnc2                                                     :     28.4395:     33.0700:     31.6967:      1.3733:      3.1678:     YES     : 123
+:CCOP(=S)(OCC)Oc1ccc2c(c1)OC(=O)C(Cl)=C2C                                                      :     28.8938:     33.2200:     32.2614:      0.9586:      2.1815:     YES     : 124
+:COP(=O)(OC)O\C=C(\Cl)Cl                                                                       :      9.0423:      7.8000:      7.5805:      0.2195:     10.0990:     YES     : 126
+:O=C(SCCC)N(CCC)CCC                                                                            :     15.0789:      9.8200:     15.0856:     -5.2656:      0.0960:     YES     : 127
+:Nc1cc(Cl)cc(Cl)c1                                                                             :     15.2121:     11.2000:     15.2512:     -4.0512:      0.0540:     YES     : 128
+:Oc2ccccc2c1ccccc1                                                                             :     15.7648:     12.4700:     15.9384:     -3.4684:      0.0644:     YES     : 130
+:O=C1NC(=O)[C@@H]2CC=CC[C@H]12                                                                 :     17.2791:     13.3900:     17.8211:     -4.4311:      5.1252:     YES     : 131
+:O=C(Oc1ccccc1C(C)CC)NC                                                                        :     16.3620:     14.6000:     16.6808:     -2.0808:      0.0834:     YES     : 132
+:Cc2cc(C)nc(Nc1ccccc1)n2                                                                       :     18.8559:     17.2800:     19.7815:     -2.5015:      4.1139:     YES     : 136
+:CC(C)OP(=O)(SCc1ccccc1)OC(C)C                                                                 :     20.6880:     18.4400:     22.0593:     -3.6193:      1.1223:     YES     : 137
+:Cl[C@@H]1[C@H](Cl)[C@H](Cl)[C@H](Cl)[C@@H](Cl)[C@H]1Cl                                        :     13.9149:     20.7800:     13.6384:      7.1416:      2.1186:     YES     : 146
+:Clc2ccc(OS(=O)(=O)c1ccccc1)cc2                                                                :     23.1681:     22.5400:     25.1428:     -2.6028:      4.0980:     YES     : 151
+:Fc3ccc(NC(=O)c2cccnc2Oc1cccc(c1)C(F)(F)F)c(F)c3                                               :     27.5505:     28.4500:     30.5914:     -2.1414:      3.2797:     YES     : 166
+:CCC\C(=N\OCC)C1=C(O)CC(CC(C)SCC)CC1=O                                                         :     19.3447:     29.6300:     20.3892:      9.2408:      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                           :     24.1776:     33.3500:     26.3978:      6.9522:     12.3245:     NO      : 177
+:O=S(CCSP(=S)(OCC)OCC)CC                                                                       :     14.4925:      8.4100:     14.3566:     -5.9466:      2.1083:     YES     : 182
+:Clc1cc(Cl)c(Cl)c(Cl)c1Cl                                                                      :     16.0508:     11.1100:     16.2940:     -5.1840:      0.0535:     YES     : 183
+:Cc1cc(OC(=O)NC)cc(C)c1Br                                                                      :     15.5463:     13.2500:     15.6667:     -2.4167:      3.0849:     YES     : 186
+:S=P(Oc1cnccn1)(OCC)OCC                                                                        :     16.0322:     14.0400:     16.2708:     -2.2308:      2.1295:     YES     : 188
+:COP1(=S)Oc2ccccc2CO1                                                                          :     13.3415:     16.1400:     12.9255:      3.2145:      8.0773:     YES     : 192
+:CN(C)C(=O)NC1CCCCCCC1                                                                         :     13.1647:     17.9500:     12.7058:      5.2442:      2.1191:     YES     : 198
+:Nc1nc(NC(C)CC)nc(Cl)n1                                                                        :     18.3693:     18.3200:     19.1765:     -0.8565:      1.1389:     YES     : 201
+:Clc1c(N)cc(Cl)c(Cl)c1Cl                                                                       :     19.2403:     18.5500:     20.2594:     -1.7094:      0.0629:     YES     : 202
+:Cc1cc(ccc1S(=O)(C)=O)OP(=O)(NC(C)C)OCC                                                        :     27.4501:     31.3400:     30.4666:      0.8734:      4.1532:     YES     : 211
+:Clc4ccc(N1C(=O)c3cc(F)ccc3N=C1n2cncn2)c(Cl)c4                                                 :     24.3311:     32.6200:     26.5887:      6.0313:     15.2510:     NO      : 213
+:Clc3ccc(CCC(Cn1cncn1)(C#N)c2ccccc2)cc3                                                        :     30.6508:     34.0200:     34.4459:     -0.4259:      4.2607:     YES     : 214
+:Oc1ccc(CC(C)NC)cc1                                                                            :     18.5942:     21.0100:     19.4562:      1.5538:      0.0633:     YES     : 216
+:CC(C)(C)C1=NN=C(SC)N(/N=C/C(C)C)C1=O                                                          :     24.0953:     21.0600:     26.2955:     -5.2355:     15.2248:     NO      : 217
+:Cc3cc(C)nn3c1nc2ccccc2n1                                                                      :     18.4125:     21.7300:     19.2302:      2.4998:      8.1217:     YES     : 220
+:Clc1cc(C)c(OCC(=O)OCCOCCCC)cc1                                                                :     22.6271:     22.6100:     24.4702:     -1.8602:      0.1304:     YES     : 225
+:OC(C)(c1ccc(Cl)cc1)c2ccc(Cl)cc2                                                               :     20.8171:     23.2900:     22.2198:      1.0702:      0.0985:     YES     : 228
+:CCCCSP(=O)(SCCCC)SCCCC                                                                        :     18.1938:     24.0800:     18.9584:      5.1216:      1.1348:     YES     : 230
+:CCOP(=S)(OCC)N2C(=O)c1ccccc1C2=O                                                              :     22.1909:     24.8200:     23.9278:      0.8922:      6.1306:     YES     : 234
+:Clc1ccc(cc1)C2SC(=O)N(C2C)C(=O)NC3CCCCC3                                                      :     27.4845:     26.4800:     30.5093:     -4.0293:      8.1830:     YES     : 239
+:Clc2ccc(c1cc(Cl)c(Cl)cc1Cl)c(Cl)c2Cl                                                          :     23.1836:     26.8400:     25.1620:      1.6780:      2.0982:     YES     : 240
+:FC(F)(F)c1cc(ccc1)C(c2ccccc2)(c3ccccc3)n4cncn4                                                :     24.2562:     28.3900:     26.4956:      1.8944:     11.2539:     NO      : 246
+:Clc1c(cc(Cl)c(Cl)c1Cl)c2cc(Cl)c(Cl)cc2Cl                                                      :     27.1346:     29.0500:     30.0743:     -1.0243:      2.1124:     YES     : 249
+:O=C1C=3CCCC=3NC(=O)N1C2CCCCC2                                                                 :     18.9768:     29.7000:     19.9319:      9.7681:     12.1881:     NO      : 252
+:O=[N+]([O-])c1c(C)c(C)c(C)c(c1C(C)(C)C)[N+]([O-])=O                                           :     20.8547:     20.4000:     22.2666:     -1.8666:      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                        :     15.6558:     19.6700:     15.8029:      3.8671:     26.1581:     NO      : 265
+:O=C1N(C(=O)OC1(C)C=C)c2cc(Cl)cc(Cl)c2                                                         :     25.5872:     20.2900:     28.1505:     -7.8605:      2.1768:     YES     : 267
+:Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@@H](Cl)[C@@H](Cl)[C@H]1Cl                                       :     14.1227:     21.1600:     13.8967:      7.2633:      2.1167:     YES     : 269
+:[O-][N+](=O)c1c(C)c(C)cc([N+]([O-])=O)c1NC(CC)CC                                              :     22.4749:     22.5900:     24.2809:     -1.6909:      1.1358:     YES     : 274
+:O=C(Nc1ccccc1)C=2SCCOC=2C                                                                     :     24.9078:     26.2300:     27.3058:     -1.0758:     10.1054:     YES     : 281
+:COP(=S)(OC)SCN2C(=O)c1ccccc1C2=O                                                              :     25.3347:     30.4600:     27.8366:      2.6234:      7.1321:     YES     : 292
+:O=C(OCC)c1cn2nc(cc2nc1C)OP(=S)(OCC)OCC                                                        :     27.4654:     31.6000:     30.4856:      1.1144:      4.1759:     YES     : 293
+:ClC1=C(OP(=O)(OC)OC)[C@H]2CC=C[C@@H]12                                                        :     17.7507:     13.7800:     18.4074:     -4.6274:      5.1525:     YES     : 298
+:CCCN(CC1CC1)c2c(cc(cc2[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O                                      :     16.1174:     17.3600:     16.3768:      0.9832:      4.2575:     YES     : 303
+:Clc1ccc(NC(=O)CC)cc1Cl                                                                        :     21.4815:     22.6800:     23.0459:     -0.3659:      0.0756:     YES     : 310
+:ClCC(=O)N(COCCCC)c1c(cccc1CC)CC                                                               :     23.5304:     23.8200:     25.5932:     -1.7732:      1.1322:     YES     : 313
+:Clc2ccccc2C(C(Cl)Cl)c1ccc(Cl)cc1                                                              :     23.0578:     24.9400:     25.0056:     -0.0656:      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              :     17.9487:     25.1500:     18.6536:      6.4964:     25.1761:     NO      : 316
+:Fc1ccc(cc1Cl)N(C(=O)c2ccccc2)[C@@H](C)C(=O)OC                                                 :     25.0568:     25.9000:     27.4910:     -1.5910:      3.1791:     YES     : 318
+:S=P(OCC)(Oc1ccc(C#N)cc1)c2ccccc2                                                              :     24.6503:     28.4300:     26.9856:      1.4444:      2.1885:     YES     : 320
+:O=C(SCC)N1CCCCCC1                                                                             :     14.7046:     11.9200:     14.6202:     -2.7002:      0.1385:     YES     : 326
+:[O-][N+](=O)c1ccc(cc1)Oc2ccc(cc2[N+]([O-])=O)C(F)(F)F                                         :     23.5415:     26.5900:     25.6070:      0.9830:      0.2005:     YES     : 337
+:N#Cc3cncc3c1cccc2OC(F)(F)Oc12                                                                 :     24.7753:     28.9300:     27.1411:      1.7889:      8.2098:     YES     : 340
+:Clc1ccc(cc1)[C@H](C(C)C)C(=O)O[C@H](C#N)c3cccc(Oc2ccccc2)c3                                   :     26.2566:     34.6500:     28.9827:      5.6673:      2.2958:     YES     : 344
+:CC(C)(C)C(=O)N(Cc1ccccc1)C(C)C                                                                :     15.8156:     15.3000:     16.0015:     -0.7015:      2.1123:     YES     : 346
+:Clc2cc(Cl)ccc2c1ccc(Cl)cc1                                                                    :     19.1386:     18.1500:     20.1330:     -1.9830:      0.0789:     YES     : 348
+:Cc1csc(C)c1N(C(C)COC)C(=O)CCl                                                                 :     18.9029:     19.5500:     19.8399:     -0.2899:      8.1266:     YES     : 351
+:O=P(N(C)C)(N(C)C)n1nc(nc1N)c2ccccc2                                                           :     25.2129:     27.0200:     27.6851:     -0.6651:      6.2008:     YES     : 363
+:Cc1cc(ccc1S(=O)C)OP(=O)(NC(C)C)OCC                                                            :     25.4842:     31.0300:     28.0224:      3.0076:      4.1427:     YES     : 368
-:CC(C)OC(=O)Nc1ccccc1                                                                          :     16.7223:     11.3600:     17.1288:     -5.7688:      1.0830:     YES     : 15
-:CCN(C(=O)SCC)C1CCCCC1                                                                         :     13.3429:     13.5600:     12.9273:      0.6327:      3.1094:     YES     : 16
-:CCOP(=S)(OCC)Oc1cnc2ccccc2n1                                                                  :     24.0698:     23.1000:     26.2638:     -3.1638:      1.1271:     YES     : 29
-:S=P(SCSP(=S)(OCC)OCC)(OCC)OCC                                                                 :     18.1470:     26.6900:     18.9001:      7.7899:      4.1433:     YES     : 41
-:COc1ccc(cc1)C(c2ccc(OC)cc2)C(Cl)(Cl)Cl                                                        :     25.2227:     29.3800:     27.6972:      1.6828:      2.1391:     YES     : 48
-:FC(F)(F)c1cc(ccc1)N2N=CC(NC)=C(Cl)C2=O                                                        :     20.4976:     29.9900:     21.8226:      8.1674:     12.1832:     NO      : 50
-:O=C(SCCC)N(CCCC)CC                                                                            :     15.0789:     10.1800:     15.0856:     -4.9056:      0.0960:     YES     : 58
-:COc1cc(Cl)c(cc1Cl)OC                                                                          :     17.0009:     11.8500:     17.4752:     -5.6252:      2.0584:     YES     : 60
-:Clc1c([N+]([O-])=O)c(Cl)c(Cl)cc1Cl                                                            :     16.5226:     13.5400:     16.8806:     -3.3406:      0.0740:     YES     : 61
-:[O-][N+](=O)c1cc(cc([N+]([O-])=O)c1N(CCC)CCC)C(F)(F)F                                         :     19.3437:     15.2300:     20.3880:     -5.1580:      1.2172:     YES     : 65
-:CCOP(=S)(OCC)OP(=S)(OCC)OCC                                                                   :     18.7019:     15.5500:     19.5901:     -4.0401:      0.1324:     YES     : 67
-:CSc1nc(NC)nc(NC(C)C)n1                                                                        :     19.2946:     19.6400:     20.3270:     -0.6870:      3.1276:     YES     : 76
-:CCN(CC)c1nc(C)cc(OP(=S)(OC)OC)n1                                                              :     22.1092:     20.3000:     23.8263:     -3.5263:      1.1631:     YES     : 79
-:OC(c1ccc(Cl)cc1)(c2ccc(Cl)cc2)C(Cl)(Cl)Cl                                                     :     22.4130:     21.3300:     24.2040:     -2.8740:      1.1217:     YES     : 82
-:CCN(CC)c1nc(C)cc(OP(=S)(OCC)OCC)n1                                                            :     22.1888:     21.5900:     23.9253:     -2.3353:      1.1685:     YES     : 84
-:CN(C)S(=O)(=O)N(SC(Cl)(Cl)F)c1ccc(C)cc1                                                       :     26.1348:     23.4500:     28.8313:     -5.3813:      5.1306:     YES     : 92
-:CC1(OC(=O)N(C1=O)c2cc(Cl)cc(Cl)c2)C(=O)OCC                                                    :     24.5055:     23.8300:     26.8056:     -2.9756:      1.1822:     YES     : 93
-:Clc1cc(I)c(Cl)cc1OP(=S)(OC)OC                                                                 :     21.6049:     24.3300:     23.1993:      1.1307:      8.0962:     YES     : 95
-:Brc1cc(Cl)c(OP(=O)(OCC)SCCC)cc1                                                               :     23.4812:     24.6500:     25.5321:     -0.8821:      3.1109:     YES     : 97
-:CC(C)(C)/N=C2\SCN(c1ccccc1)C(=O)N2C(C)C                                                       :     19.6039:     24.8700:     20.7115:      4.1585:     16.1600:     NO      : 99
-:Clc1ccc(cc1)S(=O)(=O)Oc2ccc(Cl)cc2                                                            :     26.5476:     25.0500:     29.3445:     -4.2945:      3.1088:     YES     : 101
-:CSc1nc(NCCCOC)nc(NC(C)C)n1                                                                    :     24.3064:     25.6300:     26.5580:     -0.9280:      4.1609:     YES     : 103
-:Clc1cc(OCCOC(=O)C(C)(Cl)Cl)c(Cl)cc1Cl                                                         :     25.3225:     25.6800:     27.8213:     -2.1413:      1.1263:     YES     : 104
-:Clc1ccc(cc1)C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl                                                        :     25.0034:     27.2200:     27.4246:     -0.2046:      1.1218:     YES     : 111
-:O=P(Sc1ccccc1)(Sc2ccccc2)OCC                                                                  :     22.5976:     27.9400:     24.4336:      3.5064:      9.0987:     YES     : 114
-:ClC2=C(Cl)[C@]3(Cl)C1COS(=O)(=O)OCC1[C@@]2(Cl)C3(Cl)Cl                                        :     22.1979:     29.0500:     23.9365:      5.1135:     23.1426:     NO      : 116
-:OC(c1ccc(Br)cc1)(c2ccc(Br)cc2)C(=O)OC(C)C                                                     :     23.3405:     29.3000:     25.3571:      3.9429:     12.1342:     NO      : 117
-:COP(=S)(OC)SCN1N=Nc2ccccc2C1=O                                                                :     25.3695:     31.4100:     27.8797:      3.5303:      7.1906:     YES     : 121
-:[O-][N+](=O)c1cc(cc([N+]([O-])=O)c1N(CCCC)CC)C(F)(F)F                                         :     16.5933:     15.2300:     16.9685:     -1.7385:      2.2084:     YES     : 133
-:CC(C)n1nc(OP(=S)(OCC)OCC)nc1Cl                                                                :     18.2535:     18.5400:     19.0325:     -0.4925:      1.1630:     YES     : 138
-:C[C@@H]2CN(CC(C)Cc1ccc(cc1)C(C)(C)C)C[C@H](C)O2                                               :     18.6918:     19.2200:     19.5774:     -0.3574:      5.1682:     YES     : 139
-:ClCC(=O)N(CCOCCC)c1c(cccc1CC)CC                                                               :     22.7612:     24.6700:     24.6369:      0.0331:      1.1262:     YES     : 160
-:O=C(OC)\C(=N\OC)c2ccccc2COc1ccccc1C                                                           :     20.0625:     25.0400:     21.2817:      3.7583:     12.1465:     NO      : 161
-:CCCc1cc2OCOc2cc1COCCOCCOCCCC                                                                  :     25.7459:     27.4600:     28.3478:     -0.8878:      6.1678:     YES     : 164
-:CC(C)Oc1cccc(c1)NC(=O)c2ccccc2C                                                               :     24.1867:     27.9100:     26.4092:      1.5008:      2.1203:     YES     : 165
-:O=C(OCC)NCCOc1ccc(cc1)Oc2ccccc2                                                               :     26.4237:     29.5700:     29.1904:      0.3796:      2.1190:     YES     : 169
-:Clc1ccc(cc1)N(C(C)C)C(=O)CSP(=S)(OC)OC                                                        :     26.0982:     30.6800:     28.7858:      1.8942:      3.1474:     YES     : 171
-:CN(c1ccccc1)C(=O)COc2nc3ccccc3s2                                                              :     26.4751:     31.2900:     29.2543:      2.0357:      8.1259:     YES     : 172
-:Clc1ccc(cc1)Oc2ccc(c(Cl)c2)C4(Cn3ncnc3)OCC(C)O4                                               :     26.3897:     35.4000:     29.1481:      6.2519:     18.1763:     NO      : 178
-:O=C4C=1CCCCC=1C(=O)N4c2cc3c(cc2F)OCC(=O)N3CC#C                                                :     25.0354:     35.5000:     27.4643:      8.0357:     20.2593:     NO      : 179
-:O=C(OCCCCC)COc1cc(c(F)cc1Cl)N3C(=O)C=2CCCCC=2C3=O                                             :     29.4860:     36.3400:     32.9977:      3.3423:     17.2241:     NO      : 180
-:CN(C)P(F)(=O)N(C)C                                                                            :      9.8063:      5.6200:      8.5303:     -2.9103:      3.0848:     YES     : 181
-:Clc1ccc(C[C@@H](Cl)C(=O)OC)cc1                                                                :     15.6356:     13.5700:     15.7778:     -2.2078:      0.0789:     YES     : 187
-:CNC(=O)N(C)c1nc2ccccc2s1                                                                      :     19.4806:     16.3400:     20.5582:     -4.2182:      6.0951:     YES     : 193
-:Clc2ccc(Cl)cc2c1ccc(Cl)cc1                                                                    :     19.1386:     18.1900:     20.1330:     -1.9430:      0.0789:     YES     : 200
-:Clc2ccc(Cl)cc2c1cc(Cl)ccc1Cl                                                                  :     20.3014:     19.4800:     21.5787:     -2.0987:      0.0862:     YES     : 207
-:O=C1NCCN1C(=O)NCC(C)C                                                                         :     18.9663:     19.2400:     19.9188:     -0.6788:      3.1423:     YES     : 208
-:O=S(C)(=O)c1cc(c(c(c1)[N+]([O-])=O)N(CCC)CCC)[N+]([O-])=O                                     :     26.7482:     30.9200:     29.5939:      1.3261:      2.1758:     YES     : 210
-:Clc1cccc(c1Cl)c2cncc2C#N                                                                      :     25.4328:     32.3700:     27.9585:      4.4115:      2.1377:     YES     : 212
-:Cc1cc(OP(=S)(OCC)OCC)nc(n1)N(C)C                                                              :     19.9397:     20.5900:     21.1290:     -0.5390:      2.1623:     YES     : 215
-:CCOP(=S)(OCC)SCS(=O)(=O)CC                                                                    :     22.1359:     23.1500:     23.8594:     -0.7094:      2.1075:     YES     : 227
-:FC(F)(F)c1cccc(c1)N2CC(CCl)C(Cl)C2=O                                                          :     17.6967:     24.3100:     18.3403:      5.9697:     12.1473:     NO      : 231
-:ClC(Cl)C(c1ccc(CC)cc1)c2ccc(cc2)CC                                                            :     23.8615:     24.8100:     26.0048:     -1.1948:      1.1211:     YES     : 233
-:O=S(=O)(CCSP(=S)(OCC)OCC)CC                                                                   :     18.1634:     26.1600:     18.9205:      7.2395:      3.1172:     YES     : 238
-:Cc1cc(ccc1S(=O)C)OP(=S)(OC)OC                                                                 :     23.3097:     28.0600:     25.3188:      2.7412:      4.1140:     YES     : 245
-:O=C(O)COc1nc(F)c(Cl)c(N)c1Cl                                                                  :     21.2347:     28.4500:     22.7390:      5.7110:      2.1261:     YES     : 247
-:O=C1C(=NN=C(C)N1N)c2ccccc2                                                                    :     20.4182:     28.6300:     21.7239:      6.9061:      7.1685:     YES     : 248
-:Clc2c(C(=O)NCc1ccc(cc1)C(C)(C)C)n(C)nc2CC                                                     :     23.4470:     29.3200:     25.4895:      3.8305:      4.1853:     YES     : 251
-:[O-][N+](=O)c1cc2c(c(c1C)[N+]([O-])=O)C(C)(C)CC2(C)C                                          :     22.0217:     19.4600:     23.7175:     -4.2575:      4.1519:     YES     : 253
-:ClCC(=O)N(CC=C)CC=C                                                                           :     12.7278:      8.7800:     12.1625:     -3.3825:      1.0970:     YES     : 259
-:ClC(Cl)(Cl)c1nc(OCC)sn1                                                                       :     13.4502:     10.4200:     13.0607:     -2.6407:      7.0860:     YES     : 260
-:CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n2cncn2                                                          :     22.0191:     22.2200:     23.7143:     -1.4943:      3.1384:     YES     : 272
-:CN(C)C(=O)SCCCCOc1ccccc1                                                                      :     21.7942:     23.7900:     23.4347:      0.3553:      2.0939:     YES     : 276
-:CC(C)(C)c1ccc(OCC(C)OS(=O)OCCCl)cc1                                                           :     23.1198:     25.6000:     25.0828:      0.5172:      6.1259:     YES     : 279
-:Clc1ccc(cc1)C(C(Cl)Cl)c2ccc(Cl)cc2                                                            :     23.7326:     26.5900:     25.8447:      0.7453:      1.1086:     YES     : 282
-:CSc1ccc(OP(=S)(OCC)SCCC)cc1                                                                   :     24.4028:     26.8700:     26.6779:      0.1921:      3.1155:     YES     : 283
-:Clc1ccc(c(Cl)c1)[C@]3(Cn2ncnc2)OC[C@@H](CC)O3                                                 :     22.9840:     26.8100:     24.9139:      1.8961:     12.1390:     NO      : 284
-:O=S(C)c1ccc(OP(=S)(OCC)OCC)cc1                                                                :     23.7346:     27.9400:     25.8471:      2.0929:      1.1211:     YES     : 286
-:CCCN(CCC)C(=O)SCC                                                                             :     11.7938:      8.5400:     11.0014:     -2.4614:      2.0777:     YES     : 295
-:N#Cc1c(Cl)cccc1Cl                                                                             :     15.1417:      9.7500:     15.1636:     -5.4136:      1.0784:     YES     : 296
-:Clc1cc(NC(=O)N(C)OC)ccc1Br                                                                    :     21.8605:     24.3700:     23.5170:      0.8530:      3.0873:     YES     : 314
-:Clc2ccccc2C(c1ccc(Cl)cc1)C(Cl)(Cl)Cl                                                          :     22.4652:     25.5600:     24.2689:      1.2911:      2.1079:     YES     : 317
-:CCOP(=S)(OCC)Oc1ncn(n1)c2ccccc2                                                               :     25.2586:     28.2300:     27.7419:      0.4881:      1.1709:     YES     : 319
-:S=P(OCC)(Oc1ccc(cc1)[N+]([O-])=O)c2ccccc2                                                     :     25.1213:     30.0600:     27.5711:      2.4889:      2.1373:     YES     : 322
-:CN(C)C2=NC(=O)N(C1CCCCC1)C(=O)N2C                                                             :     20.7523:     30.1400:     22.1393:      8.0007:      9.1600:     YES     : 323
-:c1cc(ccc1)c2ccccc2                                                                            :     15.6134:      9.0000:     15.7502:     -6.7502:      0.0636:     YES     : 325
-:Cl[C@@H]1[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@H](Cl)[C@@H]1Cl                                       :     14.1227:     17.4800:     13.8967:      3.5833:      2.1167:     YES     : 327
-:ClC2=C(Cl)C3(Cl)C1C=CC(Cl)C1C2(Cl)C3(Cl)Cl                                                    :     12.8082:     18.4900:     12.2625:      6.2275:     15.1562:     NO      : 330
-:COP(=S)(OC)SCC(=O)N(C)C=O                                                                     :     20.6355:     21.4200:     21.9941:     -0.5741:      0.1173:     YES     : 332
-:Cc2ccc(/N=C/N(C)/C=N/c1ccc(C)cc1C)c(C)c2                                                      :     25.7530:     30.2900:     28.3566:      1.9334:     21.1865:     NO      : 341
-:CCC\C(=N\OCC)C=1C(=O)CC(CC=1O)C2CCCSC2                                                        :     24.2299:     33.0500:     26.4629:      6.5871:     13.2257:     NO      : 343
-:Clc1c(OC)c(Cl)c(Cl)c(Cl)c1Cl                                                                  :     16.6175:     15.1900:     16.9985:     -1.8085:      0.0777:     YES     : 345
-:n1c3ccccc3nc1c2ccco2                                                                          :     19.7190:     22.1000:     20.8546:      1.2454:      9.0917:     YES     : 357
-:O=C(c1ccc(Br)cc1)c2ccc(Br)cc2                                                                 :     21.6481:     25.3000:     23.2530:      2.0470:     12.0772:     NO      : 359
-:CC1CS\C(=N/P(=O)(OCC)OCC)S1                                                                   :     14.2145:     25.2900:     14.0109:     11.2791:     13.1296:     NO      : 360
-:Cc1cc(ccc1S(=O)(C)=O)OP(=S)(OC)OC                                                             :     25.2756:     28.5500:     27.7630:      0.7870:      4.1244:     YES     : 365
-:BrC2CC(Cn1cncn1)(OC2)c3ccc(Cl)cc3Cl                                                           :     26.4381:     29.9000:     29.2083:      0.6917:     11.1648:     NO      : 367
#:Clc1nc(NCC)nc(NCC)n1                                                                          :     16.1320:     17.8500:     16.3949:      1.4551:      2.1167:     YES     : 2
#:COP(=S)(NCC)OC(\C)=C/C(=O)OC(C)C                                                              :     22.2561:     17.9700:     24.0089:     -6.0389:      7.2094:     YES     : 3
#:Clc1cc(Cl)ccc1OP(=S)(OCC)OCC                                                                  :     21.8124:     18.8000:     23.4573:     -4.6573:      2.1012:     YES     : 4
#:Clc2nc(NC1CC1)nc(NC(C)C)n2                                                                    :     16.8260:     20.1800:     17.2577:      2.9223:      6.1532:     YES     : 6
#:O=C2c1ccccc1C(=O)c3ccccc23                                                                    :     20.3748:     21.4900:     21.6700:     -0.1800:      4.1049:     YES     : 10
#:ClC(Cl)C(=O)N(CC=C)CC=C                                                                       :     13.9951:      9.7400:     13.7382:     -3.9982:      1.1049:     YES     : 13
#:CSc1nc(NC(C)C)nc(NC(C)C)n1                                                                    :     19.3429:     20.1300:     20.3870:     -0.2570:      3.1516:     YES     : 19
#:CCSCSP(=S)(OCC)OCC                                                                            :     12.8693:     15.4600:     12.3384:      3.1216:      3.0834:     YES     : 21
#:Nc1nc(NC(C)C)nc(Cl)n1                                                                         :     16.5168:     16.7600:     16.8733:     -0.1133:      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                         :     21.4300:     23.2900:     22.9818:      0.3082:     18.1483:     NO      : 30
#:O=C(OCC)C(SP(=S)(OC)OC)c1ccccc1                                                               :     21.6018:     23.3000:     23.1954:      0.1046:      1.1277:     YES     : 31
#:Clc1cc(Cl)ccc1OP(=S)(OCC)SCCC                                                                 :     26.0972:     24.0400:     28.7845:     -4.7445:      2.1141:     YES     : 33
#:Clc1cc(cc(Cl)c1)N2C(=O)C3(C)CC3(C)C2=O                                                        :     22.7061:     24.3600:     24.5684:     -0.2084:     13.1436:     NO      : 36
#:O=C1SC(=NN1CSP(=S)(OC)OC)OC                                                                   :     13.8869:     24.4900:     13.6036:     10.8864:     10.1396:     YES     : 37
#:Clc2cc(Cl)ccc2Oc1ccc(OC(C)C(=O)OC)cc1                                                         :     28.6283:     28.0800:     31.9314:     -3.8514:      1.1486:     YES     : 43
#:Cl\C(Cl)=C/[C@@H]3[C@@H](C(=O)OCc2cccc(Oc1ccccc1)c2)C3(C)C                                    :     23.2823:     31.6800:     25.2848:      6.3952:     13.2394:     NO      : 54
#:Cl\C=C(\Cl)CSC(=O)N(C(C)C)C(C)C                                                               :      7.8477:     15.2900:      6.0952:      9.1948:     13.1242:     NO      : 64
#:Clc1cc(NC(=O)OC(C)C)ccc1                                                                      :     21.5932:     15.4900:     23.1847:     -7.6947:      0.0868:     YES     : 66
#:CC(C)(C)SCSP(=S)(OCC)OCC                                                                      :     14.5722:     16.8300:     14.4557:      2.3743:      2.1110:     YES     : 69
#:Clc1nc(NC(C)C)nc(NC(C)C)n1                                                                    :     20.4841:     17.6700:     21.8058:     -4.1358:      0.1544:     YES     : 71
#:S=P(Oc1ccc(cc1)C#N)(OC)OC                                                                     :     17.1536:     18.7300:     17.6651:      1.0649:      2.1683:     YES     : 74
#:Clc1cc(Cl)c(Cl)nc1OP(=S)(OC)OC                                                                :     21.6196:     19.3800:     23.2175:     -3.8375:      3.1143:     YES     : 75
#:ClCC(=O)N(CCOC)c1c(C)cccc1C                                                                   :     19.2407:     19.8000:     20.2600:     -0.4600:      1.0945:     YES     : 77
#:ClCC(=O)N(COC)c1c(cccc1CC)CC                                                                  :     21.8727:     20.0300:     23.5322:     -3.5022:      1.1121:     YES     : 78
#:CCCOP(=S)(OP(=S)(OCCC)OCCC)OCCC                                                               :     21.9378:     20.6200:     23.6131:     -2.9931:      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                :     22.1059:     21.6300:     23.8222:     -2.1922:     21.1721:     NO      : 83
#:Clc1cc(ccc1OP(=O)(NC)OC)C(C)(C)C                                                              :     25.8801:     22.9300:     28.5146:     -5.5846:      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                          :     21.2222:     23.5500:     22.7235:      0.8265:     18.1502:     NO      : 91
#:O=P(OC)(OC)OC(\C)=C\C(=O)OC(C)c1ccccc1                                                        :     25.9517:     23.9400:     28.6036:     -4.6636:      7.2116:     YES     : 94
#:Clc1cc(C(=C\Cl)\OP(=O)(OOC)OOC)c(Cl)cc1Cl                                                     :     24.2622:     24.3600:     26.5031:     -2.1431:     15.1434:     NO      : 96
#:OC(CCCC)(Cn1cncn1)c2ccc(Cl)cc2Cl                                                              :     27.3506:     24.9200:     30.3429:     -5.4229:      5.1509:     YES     : 100
#:O[C@H]([C@H](Cc1ccc(Cl)cc1)n2cncn2)C(C)(C)C                                                   :     18.7803:     25.2100:     19.6876:      5.5224:      5.1497:     YES     : 102
#:OC(c1ccc(Cl)cc1)(c2ccc(Cl)cc2)C(=O)OC(C)C                                                     :     24.5770:     25.8500:     26.8944:     -1.0444:      0.1433:     YES     : 105
#:Clc1ccc(cc1Cl)N(C(=O)c2ccccc2)[C@@H](C)C(=O)OCC                                               :     29.2469:     29.4000:     32.7005:     -3.3005:      1.1866:     YES     : 118
#:COP(=S)(OC)O\C=C(/C)C(=O)OC                                                                   :     16.3823:     11.8600:     16.7061:     -4.8461:      8.1489:     YES     : 129
#:Cl/C(Cl)=C(/Cl)CSC(=O)N(C(C)C)C(C)C                                                           :     14.8458:     17.1200:     14.7958:      2.3242:     14.1438:     NO      : 135
#:CSc1nc(NCC)nc(NC(C)C)n1                                                                       :     17.9503:     20.1100:     18.6555:      1.4545:      4.1285:     YES     : 143
#:O=[N+]([O-])c1ccc(cc1Cl)OP(=S)(OC)OC                                                          :     25.3919:     22.8600:     27.9076:     -5.0476:      1.1142:     YES     : 153
#:O=C2CC(OC(=O)C1C(/C=C(\C)C)C1(C)C)C(C)=C2CC#C                                                 :     28.3745:     23.1100:     31.6158:     -8.5058:     17.2437:     NO      : 154
#:CCOP(=S)(OCC)SCC(=O)N(C)C(=O)OCC                                                              :     22.9233:     23.4600:     24.8384:     -1.3784:      0.1460:     YES     : 156
#:FC(F)C(F)(F)OCC(Cn1cncn1)c2ccc(Cl)cc2Cl                                                       :     22.2603:     23.3500:     24.0141:     -0.6641:      8.2064:     YES     : 157
#:Clc2cccc(F)c2CN(CC)c1c(cc(cc1[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O                               :     23.0796:     24.1000:     25.0327:     -0.9327:      2.2509:     YES     : 158
#:CC(C)(C)C(O)C(Oc1ccc(Cl)cc1)n2cncn2                                                           :     21.2154:     24.2200:     22.7150:      1.5050:      4.1390:     YES     : 159
#:C[Si](Cn1cncn1)(c2ccc(F)cc2)c3ccc(F)cc3                                                       :     26.8166:     26.1900:     29.6789:     -3.4889:      4.2178:     YES     : 163
#:CC(C)(C)c1ccc(cc1)CCOc3ncnc2ccccc23                                                           :     25.1654:     28.9700:     27.6260:      1.3440:      7.1418:     YES     : 167
#:CC(C)(C)N2N=CC(SCc1ccc(cc1)C(C)(C)C)=C(Cl)C2=O                                                :     22.8813:     31.8600:     24.7862:      7.0738:     11.1943:     NO      : 174
#:Clc2cc(ccc2Oc1cc(C(=O)OCC(=O)OCC)c(cc1)[N+]([O-])=O)C(F)(F)F                                  :     25.9376:     32.0100:     28.5861:      3.4239:      2.2436:     YES     : 175
#:CC(C)COP(=O)(OCC(C)C)OCC(C)C                                                                  :     14.4046:     11.6500:     14.2473:     -2.5973:      0.1211:     YES     : 184
#:Nc1c(Cl)c(C)cc(Cl)c1Cl                                                                        :     16.8366:     14.2200:     17.2709:     -3.0509:      0.0725:     YES     : 189
#:COc1nc(NCC)nc(NCC)n1                                                                          :     16.6135:     16.6900:     16.9936:     -0.3036:      3.1179:     YES     : 194
#:COc1nc(NCC)nc(NC(C)C)n1                                                                       :     19.5729:     16.7000:     20.6729:     -3.9729:      2.1324:     YES     : 195
#:Clc1nc(NCC)nc(n1)N(CC)CC                                                                      :     18.3701:     17.5300:     19.1776:     -1.6476:      3.1287:     YES     : 197
#:O=[N+]([O-])c1cc(cc(c1)C(=O)OC(C)C)C(=O)OC(C)C                                                :     24.1388:     21.6900:     26.3496:     -4.6596:      1.1551:     YES     : 219
#:CC(C)NP(=O)(OCC)Oc1ccccc1C(=O)OC(C)C                                                          :     22.3062:     22.0400:     24.0712:     -2.0312:      3.1324:     YES     : 221
#:Clc1cc(ccc1OP(=S)(OC)OC)[N+]([O-])=O                                                          :     24.1200:     22.4400:     26.3263:     -3.8863:      2.1148:     YES     : 224
#:S=P(N)(Oc1ccccc1C(=O)OC(C)C)OC                                                                :     20.9337:     22.8700:     22.3648:      0.5052:      2.1282:     YES     : 226
#:Clc1cc(Cl)ccc1C(/OP(=O)(OCC)OCC)=C\Br                                                         :     22.3404:     24.6200:     24.1137:      0.5063:      9.1465:     YES     : 232
#:OC(Cn1cncn1)(c2ccccc2F)c3ccc(F)cc3                                                            :     28.7232:     25.3100:     32.0494:     -6.7394:      6.1909:     YES     : 236
#:O=C(OCc2cc(Cc1ccccc1)oc2)[C@@H]3[C@H](/C=C(\C)C)C3(C)C                                        :     26.0613:     27.2600:     28.7399:     -1.4799:     21.2242:     NO      : 241
#:O=C(OCC#C)[C@@H](C)Oc1ccc(cc1)Oc2ncc(Cl)cc2F                                                  :     21.3521:     27.7400:     22.8850:      4.8550:      5.1813:     YES     : 244
#:[O-][N+](=O)c1ccc(OP(=O)(OC)OC)cc1                                                            :     23.8757:     19.8300:     26.0226:     -6.1926:      0.1052:     YES     : 256
#:COc1nc(NCC)nc(N[C@H](C)CC)n1                                                                  :     19.2407:     18.3600:     20.2600:     -1.9000:      2.1458:     YES     : 263
#:O=C(Oc1cc(C)c(c(C)c1)N(C)C)NC                                                                 :     21.0668:     18.8300:     22.5303:     -3.7003:      1.1033:     YES     : 264
#:Cc1cc(ccc1SC)OP(=S)(OC)OC                                                                     :     19.8543:     21.5300:     21.0228:      0.5072:      4.0991:     YES     : 270
#:[O-][N+](=O)c1ccc(OP(=O)(OCC)OCC)cc1                                                          :     23.9553:     21.5700:     26.1215:     -4.5515:      0.1106:     YES     : 271
#:S=P(Oc1ccc(cc1)[N+]([O-])=O)(OCC)OCC                                                          :     21.2705:     22.3200:     22.7835:     -0.4635:      2.1117:     YES     : 273
#:CCN(CC)C(=O)C(C)Oc2cccc1ccccc12                                                               :     21.4148:     24.8400:     22.9630:      1.8770:      3.1138:     YES     : 277
#:CCCCN(CCCC)SN(C)C(=O)Oc1cccc2CC(C)(C)Oc12                                                     :     28.0404:     28.7000:     31.2005:     -2.5005:      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~~:     26.0270:     28.7200:     28.6972:      0.0228:     42.1320:     NO      : 288
#:CCOP(=S)(OCC)OC=1C=CC(=O)N(N=1)c2ccccc2                                                       :     26.4078:     30.1700:     29.1707:      0.9993:      5.1994:     YES     : 291
#:O=P(OC)(OC)OC(/C)=C/C(=O)OC                                                                   :     22.8242:     11.2300:     24.7152:    -13.4852:      9.1768:     YES     : 297
#:CCCSP(=O)(SCCC)OCC                                                                            :     11.4821:     14.4000:     10.6138:      3.7862:      1.0957:     YES     : 299
#:CSc1nc(NCC)nc(NC(C)(C)C)n1                                                                    :     18.6475:     20.6100:     19.5224:      1.0876:      4.1427:     YES     : 306
#:Clc2cc(OP(=S)(OC)c1ccccc1)c(Cl)cc2Br                                                          :     26.9493:     30.1900:     29.8439:      0.3461:      3.1290:     YES     : 321
#:CCOP(=S)(OCC)SCN1N=Nc2ccccc2C1=O                                                              :     26.1936:     32.0100:     28.9043:      3.1057:      7.1980:     YES     : 324
#:O=C1C(=NN=C(SC)N1N)C(C)(C)C                                                                   :     17.8932:     20.3300:     18.5846:      1.7454:      9.1692:     YES     : 331
#:O=C2CC(OC(=O)[C@@H]1[C@@H](/C=C(\C)C)C1(C)C)C(C)=C2CC=C                                       :     29.4975:     22.2900:     33.0120:    -10.7220:     15.2470:     NO      : 333
#:Clc2ccccc2/C(=C(/Cl)Cl)c1ccc(Cl)cc1                                                           :     24.2692:     22.6400:     26.5117:     -3.8717:     10.1279:     YES     : 334
#:OC(c1ccc(Cl)cc1)(c2ccc(Cl)cc2)C(=O)OCC                                                        :     22.5448:     25.9000:     24.3678:      1.5322:      0.1276:     YES     : 336
#:OC(\C(=C/c1ccc(Cl)cc1Cl)n2cncn2)C(C)(C)C                                                      :     26.4098:     27.0300:     29.1732:     -2.1432:     11.2043:     NO      : 338
#:COc1c(cc(c(C)c1[N+]([O-])=O)[N+]([O-])=O)C(C)(C)C                                             :     23.4876:     18.6200:     25.5401:     -6.9201:      1.1411:     YES     : 349
#:CCCN(CCC)C(=O)SCc1ccccc1                                                                      :     16.7906:     19.5100:     17.2137:      2.2963:      3.0889:     YES     : 350
#:Clc1ccc(NC(=O)C(C)(C)CCC)cc1                                                                  :     21.4738:     20.0200:     23.0363:     -3.0163:      1.1001:     YES     : 352
#:ClC2=C(Cl)[C@@]3(Cl)C1C(C(Cl)OC1Cl)[C@]2(Cl)C3(Cl)Cl                                          :     20.6796:     20.5500:     22.0488:     -1.4988:     20.1322:     NO      : 353
#:Clc1cc(OP(=S)(CC)OCC)c(Cl)cc1Cl                                                               :     22.6289:     21.1000:     24.4724:     -3.3724:      0.1149:     YES     : 354
#:Clc1c(C(=O)OC)c(Cl)c(Cl)c(C(=O)OC)c1Cl                                                        :     22.8803:     21.2500:     24.7850:     -3.5350:      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                :     25.6447:     23.6200:     28.2220:     -4.6020:     18.1662:     NO      : 358
#:Clc2cc(c1cc(Cl)c(Cl)cc1Cl)c(Cl)cc2Cl                                                          :     23.7565:     25.6400:     25.8744:     -0.2344:      2.0974:     YES     : 361
#:OC(C(Cc1ccc(Cl)cc1Cl)n2cncn2)C(C)(C)C                                                         :     20.4889:     25.9500:     21.8118:      4.1382:      7.1485:     YES     : 362
#:O=P(Oc1ccccc1)(Oc2ccccc2)Oc3ccccc3                                                            :     27.3984:     28.6500:     30.4023:     -1.7523:      4.1407:     YES     : 366
