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=4
The number of active SMILES attributes (ASA) =174

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%) =97

Defect of Split = 420.63

Intercept (c0) and slope (c1) calculated for each set individually:
Training set   : c0=   4.05909 c1=   1.42116
InvTraining set: c0=  -0.83743 c1=   1.81381
Calibration set: c0=  10.92566 c1=   0.85115

Slope and intesept calculated with training set give the model:

Endpoint =   4.0590905 ( 0.2361337) +    1.4211635 ( 0.0156686) * DCW(4,15)

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          =    0.3561
r02         =    0.1754
rr02        =    0.2234
(r2-r02)/r2 =    0.5076 should be < 0.1 [1]
(r2-rr02)/r2=    0.3727 should be < 0.1 [1]
k           =    1.0084 should be 0.85 <  k < 1.15 [1]
kk          =    0.9566 should be 0.85 < kk < 1.15 [1]
Rm2(test)   =    0.2047 should be > 0.5 [2]

n           =      90
r2          =    0.3561
r02         =    0.2234
rr02        =    0.1754
(r2-r02)/r2 =    0.3727 should be < 0.1 [1]
(r2-rr02)/r2=    0.5076 should be < 0.1 [1]
k           =    0.9566 should be 0.85 <  k < 1.15 [1]
kk          =    1.0084 should be 0.85 < kk < 1.15 [1]
R*m2(test)  =    0.2264 should be > 0.5 [2]

Average Rm2 = 0.2155 should be larger 0.5 [3]
Delta Rm2 = 0.0217 should be lower 0.2 [3]
$$$
        :  n :  R2   :  CCC  :  IIC  :  CII  :  Q2   : 5-fold:  Q2F1 :  Q2F2 :  Q2F3 : <Rm2> :  RMSE  :    MAE :  F     
       A:  92: 0.5379: 0.6995: 0.5896: 0.7489: 0.5158: 0.5104:       :       :       :       :    4.75:    3.50:      105
       P:  87: 0.6236: 0.7056: 0.6720: 0.7912: 0.6073: 0.5975:       :       :       :       :    4.44:    3.46:      141
       C:  90: 0.3561: 0.5918: 0.4942: 0.7079: 0.3261: 0.3133: 0.1935: 0.1798: 0.6050: 0.2155:    4.39:    3.51:       49

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 ] =      12.9835
 AD = Applicability domain

 :SMILES                                                                                        :   DCW(4,15):        Expr:        Calc:   Expr-Calc:DefectSMILES:     AD      : ID 
+:CCc1nc(OCC)cc(OP(=S)(OC)OC)n1                                                                 :     11.1643:     17.9200:     19.9254:     -2.0054:      1.1620:     YES     : 1
+:Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@@H]1Cl                                        :      8.5514:     20.3100:     16.2120:      4.0980:      4.1010:     YES     : 7
+:CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC                                                              :     13.0755:     21.5400:     22.6415:     -1.1015:      1.1484:     YES     : 11
+:CCOP(=S)(OCC)SCCl                                                                             :      8.7606:     10.5300:     16.5094:     -5.9794:      1.0755:     YES     : 14
+:c1ccccc1Nc2ccccc2                                                                             :     10.4250:     14.5500:     18.8747:     -4.3247:      3.0657:     YES     : 17
+:[O-][N+](=O)c1cc(cc([N+]([O-])=O)c1N(CC(=C)C)CC)C(F)(F)F                                      :     10.4740:     15.0000:     18.9443:     -3.9443:      4.2075:     YES     : 20
+:Clc2ccccc2CN1OCC(C)(C)C1=O                                                                    :     11.6274:     17.0000:     20.5835:     -3.5835:      7.1135:     YES     : 24
+:Cc1cc(OP(=S)(OCC)OCC)nc(n1)C(C)C                                                              :     11.4554:     17.1400:     20.3391:     -3.1991:      3.1566:     YES     : 25
+:Clc1ccc(NC(=O)N(C)OC)cc1Cl                                                                    :     15.0490:     22.4400:     25.4461:     -3.0061:      0.0945:     YES     : 27
+:O=C2OC(=NN2c1cc(OC(C)C)c(Cl)cc1Cl)C(C)(C)C                                                    :     13.9255:     25.0600:     23.8495:      1.2105:     11.1613:     YES     : 38
+:O=C(Nc1ccccc1)c2ccccc2I                                                                       :     13.7186:     29.1400:     23.5555:      5.5845:      4.0944:     YES     : 46
+:OC(Cn1cncn1)(CCc2ccc(Cl)cc2)C(C)(C)C                                                          :     17.1102:     29.5100:     28.3754:      1.1346:      6.1671:     YES     : 49
+:CC=1OCCS(=O)(=O)C=1C(=O)Nc2ccccc2                                                             :     14.5461:     31.0000:     24.7315:      6.2685:      9.1400:     YES     : 52
+:Cl\C(Cl)=C/C3C(C(=O)OC(C#N)c2cccc(Oc1ccccc1)c2)C3(C)C                                         :      8.8940:     33.1900:     16.6989:     16.4911:     17.2684:     NO      : 55
+:CC(C)CN(CC(C)C)C(=O)SCC                                                                       :      8.3635:      9.4900:     15.9450:     -6.4550:      1.1108:     YES     : 57
+:ClC(Cl)(Cl)c1cccc(Cl)n1                                                                       :      7.7912:     10.8900:     15.1316:     -4.2416:      2.0636:     YES     : 59
+:Clc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl                                                                  :     10.8094:     14.6900:     19.4210:     -4.7310:      0.0616:     YES     : 62
+:S=P(SC1OCCOC1SP(=S)(OCC)OCC)(OCC)OCC                                                          :     15.4622:     17.5100:     26.0334:     -8.5234:     12.1668:     YES     : 70
+:Clc1cc(cc(Cl)c1N)[N+]([O-])=O                                                                 :     11.8108:     17.8900:     20.8442:     -2.9542:      2.0827:     YES     : 72
+:CC(C)OC(=O)\C=C(/C)\C=C\C[C@@H](C)CCCC(C)(C)OC                                                :      7.3887:     21.7100:     14.5597:      7.1503:     17.2257:     NO      : 85
+:CN(C)S(=O)(=O)N(SC(Cl)(Cl)F)c1ccccc1                                                          :     13.0677:     21.6800:     22.6304:     -0.9504:      6.1169:     YES     : 87
+:CS(=O)(=O)Oc1cc2c(cc1)OC(OCC)C2(C)C                                                           :     12.1379:     21.8400:     21.3090:      0.5310:      3.1523:     YES     : 88
+:Clc2cc(Cl)ccc2Oc1ccc(cc1)[N+]([O-])=O                                                         :     17.2471:     26.1200:     28.5700:     -2.4500:      2.0986:     YES     : 106
+:CSc1cc(Cl)c(cc1Cl)OP(=O)(OCC)OCC                                                              :     15.7213:     26.5200:     26.4016:      0.1184:      4.1064:     YES     : 108
+:Fc1ccc(cc1Cl)N(C(=O)c2ccccc2)[C@@H](C)C(=O)OC(C)C                                             :     15.5509:     26.7000:     26.1594:      0.5406:      4.1889:     YES     : 110
+:Clc1ccc(SCSP(=S)(OCC)OCC)cc1                                                                  :     16.6963:     27.1900:     27.7872:     -0.5972:      3.1059:     YES     : 112
+:O=S(=O)(Cc1ccc(Cl)cc1)c2ccc(Cl)cc2                                                            :     17.6246:     28.8800:     29.1065:     -0.2265:      3.1015:     YES     : 115
+:CCOP(=S)(OCC)SCN1c2ccc(Cl)cc2OC1=O                                                            :     16.0572:     31.2200:     26.8791:      4.3409:      8.1492:     YES     : 120
+:OC(c1ccccc1Cl)(c2cncnc2)c3ccc(Cl)cc3                                                          :     19.3573:     31.6500:     31.5690:      0.0810:      1.1685:     YES     : 122
+:O=C(N(CCOc1c(Cl)cc(Cl)cc1Cl)C(C)C)n2ccnc2                                                     :     19.6058:     33.0700:     31.9221:      1.1479:      5.1520:     YES     : 123
+:CCOP(=S)(OCC)Oc1ccc2c(c1)OC(=O)C(Cl)=C2C                                                      :     16.3261:     33.2200:     27.2612:      5.9588:      5.1577:     YES     : 124
+:COP(=O)(OC)O\C=C(\Cl)Cl                                                                       :      3.3410:      7.8000:      8.8072:     -1.0072:     10.0990:     YES     : 126
+:O=C(SCCC)N(CCC)CCC                                                                            :      9.0684:      9.8200:     16.9467:     -7.1267:      0.0960:     YES     : 127
+:Nc1cc(Cl)cc(Cl)c1                                                                             :      8.2139:     11.2000:     15.7324:     -4.5324:      0.0540:     YES     : 128
+:Oc2ccccc2c1ccccc1                                                                             :      8.5227:     12.4700:     16.1713:     -3.7013:      2.0522:     YES     : 130
+:O=C1NC(=O)[C@@H]2CC=CC[C@H]12                                                                 :      8.3262:     13.3900:     15.8920:     -2.5020:      8.1087:     YES     : 131
+:O=C(Oc1ccccc1C(C)CC)NC                                                                        :     10.3887:     14.6000:     18.8231:     -4.2231:      0.0834:     YES     : 132
+:Cc2cc(C)nc(Nc1ccccc1)n2                                                                       :     10.6260:     17.2800:     19.1603:     -1.8803:      5.1057:     YES     : 136
+:CC(C)OP(=O)(SCc1ccccc1)OC(C)C                                                                 :     12.8621:     18.4400:     22.3382:     -3.8982:      2.1176:     YES     : 137
+:Cl[C@@H]1[C@H](Cl)[C@H](Cl)[C@H](Cl)[C@@H](Cl)[C@H]1Cl                                        :      8.5514:     20.7800:     16.2120:      4.5680:      4.1010:     YES     : 146
+:Clc2ccc(OS(=O)(=O)c1ccccc1)cc2                                                                :     16.1493:     22.5400:     27.0099:     -4.4699:      4.0980:     YES     : 151
+:Fc3ccc(NC(=O)c2cccnc2Oc1cccc(c1)C(F)(F)F)c(F)c3                                               :     16.8579:     28.4500:     28.0169:      0.4331:      9.2424:     YES     : 166
+:CCC\C(=N\OCC)C1=C(O)CC(CC(C)SCC)CC1=O                                                         :      9.9164:     29.6300:     18.1519:     11.4781:     13.2030:     NO      : 170
+:Cl\C(Cl)=C/[C@@H]3[C@H](C(=O)O[C@@H](C#N)c2cccc(Oc1ccccc1)c2)C3(C)C                           :     12.3502:     33.3500:     21.6107:     11.7393:     16.2809:     NO      : 177
+:O=S(CCSP(=S)(OCC)OCC)CC                                                                       :     10.7138:      8.4100:     19.2852:    -10.8752:      2.1083:     YES     : 182
+:Clc1cc(Cl)c(Cl)c(Cl)c1Cl                                                                      :      9.9354:     11.1100:     18.1789:     -7.0689:      0.0535:     YES     : 183
+:Cc1cc(OC(=O)NC)cc(C)c1Br                                                                      :      9.9592:     13.2500:     18.2127:     -4.9627:      3.0849:     YES     : 186
+:S=P(Oc1cnccn1)(OCC)OCC                                                                        :     11.3641:     14.0400:     20.2093:     -6.1693:      7.0945:     YES     : 188
+:COP1(=S)Oc2ccccc2CO1                                                                          :      9.6804:     16.1400:     17.8166:     -1.6766:     10.0674:     YES     : 192
+:CN(C)C(=O)NC1CCCCCCC1                                                                         :     10.0825:     17.9500:     18.3879:     -0.4379:      2.1191:     YES     : 198
+:Nc1nc(NC(C)CC)nc(Cl)n1                                                                        :     10.6002:     18.3200:     19.1236:     -0.8036:      2.1307:     YES     : 201
+:Clc1c(N)cc(Cl)c(Cl)c1Cl                                                                       :     12.9602:     18.5500:     22.4776:     -3.9276:      0.0629:     YES     : 202
+:Cc1cc(ccc1S(=O)(C)=O)OP(=O)(NC(C)C)OCC                                                        :     18.8798:     31.3400:     30.8904:      0.4496:      5.1420:     YES     : 211
+:Clc4ccc(N1C(=O)c3cc(F)ccc3N=C1n2cncn2)c(Cl)c4                                                 :     17.2964:     32.6200:     28.6402:      3.9798:     22.2099:     NO      : 213
+:Clc3ccc(CCC(Cn1cncn1)(C#N)c2ccccc2)cc3                                                        :     21.6309:     34.0200:     34.8001:     -0.7801:      6.2464:     YES     : 214
+:Oc1ccc(CC(C)NC)cc1                                                                            :     11.9271:     21.0100:     21.0094:      0.0006:      0.0633:     YES     : 216
+:CC(C)(C)C1=NN=C(SC)N(/N=C/C(C)C)C1=O                                                          :      9.5085:     21.0600:     17.5723:      3.4877:     23.1495:     NO      : 217
+:Cc3cc(C)nn3c1nc2ccccc2n1                                                                      :     10.8930:     21.7300:     19.5398:      2.1902:      9.1168:     YES     : 220
+:Clc1cc(C)c(OCC(=O)OCCOCCCC)cc1                                                                :     14.3023:     22.6100:     24.3849:     -1.7749:      0.1304:     YES     : 225
+:OC(C)(c1ccc(Cl)cc1)c2ccc(Cl)cc2                                                               :     13.3127:     23.2900:     22.9786:      0.3114:      0.0985:     YES     : 228
+:CCCCSP(=O)(SCCCC)SCCCC                                                                        :     13.6647:     24.0800:     23.4788:      0.6012:      1.1348:     YES     : 230
+:CCOP(=S)(OCC)N2C(=O)c1ccccc1C2=O                                                              :     12.4976:     24.8200:     21.8202:      2.9998:      7.1214:     YES     : 234
+:Clc1ccc(cc1)C2SC(=O)N(C2C)C(=O)NC3CCCCC3                                                      :     14.1247:     26.4800:     24.1325:      2.3475:      9.1783:     YES     : 239
+:Clc2ccc(c1cc(Cl)c(Cl)cc1Cl)c(Cl)c2Cl                                                          :     15.5356:     26.8400:     26.1378:      0.7022:      2.0982:     YES     : 240
+:FC(F)(F)c1cc(ccc1)C(c2ccccc2)(c3ccccc3)n4cncn4                                                :     17.3669:     28.3900:     28.7404:     -0.3504:     14.2392:     NO      : 246
+:Clc1c(cc(Cl)c(Cl)c1Cl)c2cc(Cl)c(Cl)cc2Cl                                                      :     17.7826:     29.0500:     29.3310:     -0.2810:      2.1124:     YES     : 249
+:O=C1C=3CCCC=3NC(=O)N1C2CCCCC2                                                                 :     11.8083:     29.7000:     20.8407:      8.8593:     15.1705:     NO      : 252
+:O=[N+]([O-])c1c(C)c(C)c(C)c(c1C(C)(C)C)[N+]([O-])=O                                           :     13.9982:     20.4000:     23.9528:     -3.5528:      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                        :      5.2786:     19.6700:     11.5608:      8.1092:     30.1335:     NO      : 265
+:O=C1N(C(=O)OC1(C)C=C)c2cc(Cl)cc(Cl)c2                                                         :     13.5861:     20.2900:     23.3672:     -3.0772:      2.1768:     YES     : 267
+:Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@@H](Cl)[C@@H](Cl)[C@H]1Cl                                       :      7.5694:     21.1600:     14.8165:      6.3435:      4.0991:     YES     : 269
+:[O-][N+](=O)c1c(C)c(C)cc([N+]([O-])=O)c1NC(CC)CC                                              :     13.0646:     22.5900:     22.6261:     -0.0361:      2.1265:     YES     : 274
+:O=C(Nc1ccccc1)C=2SCCOC=2C                                                                     :     12.6803:     26.2300:     22.0798:      4.1502:     10.1054:     YES     : 281
+:COP(=S)(OC)SCN2C(=O)c1ccccc1C2=O                                                              :     14.1099:     30.4600:     24.1115:      6.3485:      8.1229:     YES     : 292
+:O=C(OCC)c1cn2nc(cc2nc1C)OP(=S)(OCC)OCC                                                        :     16.2105:     31.6000:     27.0969:      4.5031:      5.1710:     YES     : 293
+:ClC1=C(OP(=O)(OC)OC)[C@H]2CC=C[C@@H]12                                                        :      7.7653:     13.7800:     15.0948:     -1.3148:      7.1435:     YES     : 298
+:CCCN(CC1CC1)c2c(cc(cc2[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O                                      :     13.7721:     17.3600:     23.6315:     -6.2715:      5.2522:     YES     : 303
+:Clc1ccc(NC(=O)CC)cc1Cl                                                                        :     14.0708:     22.6800:     24.0560:     -1.3760:      0.0756:     YES     : 310
+:ClCC(=O)N(COCCCC)c1c(cccc1CC)CC                                                               :     15.3940:     23.8200:     25.9365:     -2.1165:      1.1322:     YES     : 313
+:Clc2ccccc2C(C(Cl)Cl)c1ccc(Cl)cc1                                                              :     14.9363:     24.9400:     25.2860:     -0.3460:      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              :      5.8469:     25.1500:     12.3685:     12.7815:     30.1426:     NO      : 316
+:Fc1ccc(cc1Cl)N(C(=O)c2ccccc2)[C@@H](C)C(=O)OC                                                 :     15.4454:     25.9000:     26.0095:     -0.1095:      3.1791:     YES     : 318
+:S=P(OCC)(Oc1ccc(C#N)cc1)c2ccccc2                                                              :     15.8371:     28.4300:     26.5662:      1.8638:      4.1786:     YES     : 320
+:O=C(SCC)N1CCCCCC1                                                                             :      9.1938:     11.9200:     17.1249:     -5.2049:      0.1385:     YES     : 326
+:[O-][N+](=O)c1ccc(cc1)Oc2ccc(cc2[N+]([O-])=O)C(F)(F)F                                         :     14.1598:     26.5900:     24.1825:      2.4075:      3.1864:     YES     : 337
+:N#Cc3cncc3c1cccc2OC(F)(F)Oc12                                                                 :     17.0630:     28.9300:     28.3084:      0.6216:     10.1899:     YES     : 340
+:Clc1ccc(cc1)[C@H](C(C)C)C(=O)O[C@H](C#N)c3cccc(Oc2ccccc2)c3                                   :     19.6734:     34.6500:     32.0183:      2.6317:      4.2809:     YES     : 344
+:CC(C)(C)C(=O)N(Cc1ccccc1)C(C)C                                                                :      9.5335:     15.3000:     17.6077:     -2.3077:      2.1123:     YES     : 346
+:Clc2cc(Cl)ccc2c1ccc(Cl)cc1                                                                    :     12.7955:     18.1500:     22.2435:     -4.0935:      1.0708:     YES     : 348
+:Cc1csc(C)c1N(C(C)COC)C(=O)CCl                                                                 :     11.1173:     19.5500:     19.8586:     -0.3086:      8.1266:     YES     : 351
+:O=P(N(C)C)(N(C)C)n1nc(nc1N)c2ccccc2                                                           :     15.3183:     27.0200:     25.8290:      1.1910:     10.1717:     YES     : 363
+:Cc1cc(ccc1S(=O)C)OP(=O)(NC(C)C)OCC                                                            :     18.2164:     31.0300:     29.9476:      1.0824:      5.1316:     YES     : 368
-:CC(C)OC(=O)Nc1ccccc1                                                                          :      9.2975:     11.3600:     17.2723:     -5.9123:      1.0830:     YES     : 15
-:CCN(C(=O)SCC)C1CCCCC1                                                                         :      9.8837:     13.5600:     18.1054:     -4.5454:      3.1094:     YES     : 16
-:CCOP(=S)(OCC)Oc1cnc2ccccc2n1                                                                  :     15.1107:     23.1000:     25.5338:     -2.4338:      2.1221:     YES     : 29
-:S=P(SCSP(=S)(OCC)OCC)(OCC)OCC                                                                 :     13.2115:     26.6900:     22.8348:      3.8552:      6.1334:     YES     : 41
-:COc1ccc(cc1)C(c2ccc(OC)cc2)C(Cl)(Cl)Cl                                                        :     17.2818:     29.3800:     28.6193:      0.7607:      2.1391:     YES     : 48
-:FC(F)(F)c1cc(ccc1)N2N=CC(NC)=C(Cl)C2=O                                                        :     12.0661:     29.9900:     21.2069:      8.7831:     16.1545:     NO      : 50
-:O=C(SCCC)N(CCCC)CC                                                                            :      9.0684:     10.1800:     16.9467:     -6.7667:      0.0960:     YES     : 58
-:COc1cc(Cl)c(cc1Cl)OC                                                                          :     10.6123:     11.8500:     19.1408:     -7.2908:      2.0584:     YES     : 60
-:Clc1c([N+]([O-])=O)c(Cl)c(Cl)cc1Cl                                                            :      9.5226:     13.5400:     17.5922:     -4.0522:      0.0740:     YES     : 61
-:[O-][N+](=O)c1cc(cc([N+]([O-])=O)c1N(CCC)CCC)C(F)(F)F                                         :     13.2235:     15.2300:     22.8518:     -7.6218:      2.2119:     YES     : 65
-:CCOP(=S)(OCC)OP(=S)(OCC)OCC                                                                   :     12.5841:     15.5500:     21.9432:     -6.3932:      0.1324:     YES     : 67
-:CSc1nc(NC)nc(NC(C)C)n1                                                                        :     11.8844:     19.6400:     20.9487:     -1.3087:      4.1194:     YES     : 76
-:CCN(CC)c1nc(C)cc(OP(=S)(OC)OC)n1                                                              :     14.3721:     20.3000:     24.4843:     -4.1843:      1.1631:     YES     : 79
-:OC(c1ccc(Cl)cc1)(c2ccc(Cl)cc2)C(Cl)(Cl)Cl                                                     :     15.2933:     21.3300:     25.7933:     -4.4633:      1.1217:     YES     : 82
-:CCN(CC)c1nc(C)cc(OP(=S)(OCC)OCC)n1                                                            :     14.7092:     21.5900:     24.9633:     -3.3733:      1.1685:     YES     : 84
-:CN(C)S(=O)(=O)N(SC(Cl)(Cl)F)c1ccc(C)cc1                                                       :     14.4449:     23.4500:     24.5877:     -1.1377:      6.1265:     YES     : 92
-:CC1(OC(=O)N(C1=O)c2cc(Cl)cc(Cl)c2)C(=O)OCC                                                    :     14.3925:     23.8300:     24.5132:     -0.6832:      3.1682:     YES     : 93
-:Clc1cc(I)c(Cl)cc1OP(=S)(OC)OC                                                                 :     14.4283:     24.3300:     24.5641:     -0.2341:      9.0903:     YES     : 95
-:Brc1cc(Cl)c(OP(=O)(OCC)SCCC)cc1                                                               :     15.2349:     24.6500:     25.7104:     -1.0604:      3.1109:     YES     : 97
-:CC(C)(C)/N=C2\SCN(c1ccccc1)C(=O)N2C(C)C                                                       :     12.3369:     24.8700:     21.5918:      3.2782:     18.1436:     NO      : 99
-:Clc1ccc(cc1)S(=O)(=O)Oc2ccc(Cl)cc2                                                            :     17.1191:     25.0500:     28.3881:     -3.3381:      4.1047:     YES     : 101
-:CSc1nc(NCCCOC)nc(NC(C)C)n1                                                                    :     16.2144:     25.6300:     27.1025:     -1.4725:      5.1527:     YES     : 103
-:Clc1cc(OCCOC(=O)C(C)(Cl)Cl)c(Cl)cc1Cl                                                         :     15.7787:     25.6800:     26.4831:     -0.8031:      1.1263:     YES     : 104
-:Clc1ccc(cc1)C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl                                                        :     16.6395:     27.2200:     27.7065:     -0.4865:      1.1218:     YES     : 111
-:O=P(Sc1ccccc1)(Sc2ccccc2)OCC                                                                  :     14.1809:     27.9400:     24.2125:      3.7275:     11.0888:     YES     : 114
-:ClC2=C(Cl)[C@]3(Cl)C1COS(=O)(=O)OCC1[C@@]2(Cl)C3(Cl)Cl                                        :     11.9297:     29.0500:     21.0132:      8.0368:     23.1426:     NO      : 116
-:OC(c1ccc(Br)cc1)(c2ccc(Br)cc2)C(=O)OC(C)C                                                     :     14.4176:     29.3000:     24.5488:      4.7512:     12.1342:     YES     : 117
-:COP(=S)(OC)SCN1N=Nc2ccccc2C1=O                                                                :     15.0607:     31.4100:     25.4628:      5.9472:     12.1496:     YES     : 121
-:[O-][N+](=O)c1cc(cc([N+]([O-])=O)c1N(CCCC)CC)C(F)(F)F                                         :     11.2295:     15.2300:     20.0181:     -4.7881:      3.2031:     YES     : 133
-:CC(C)n1nc(OP(=S)(OCC)OCC)nc1Cl                                                                :     10.9212:     18.5400:     19.5799:     -1.0399:      2.1548:     YES     : 138
-:C[C@@H]2CN(CC(C)Cc1ccc(cc1)C(C)(C)C)C[C@H](C)O2                                               :      9.8585:     19.2200:     18.0696:      1.1504:      6.1635:     YES     : 139
-:ClCC(=O)N(CCOCCC)c1c(cccc1CC)CC                                                               :     14.8762:     24.6700:     25.2006:     -0.5306:      1.1262:     YES     : 160
-:O=C(OC)\C(=N\OC)c2ccccc2COc1ccccc1C                                                           :     12.0546:     25.0400:     21.1906:      3.8494:     14.1336:     NO      : 161
-:CCCc1cc2OCOc2cc1COCCOCCOCCCC                                                                  :     13.0224:     27.4600:     22.5661:      4.8939:      8.1546:     YES     : 164
-:CC(C)Oc1cccc(c1)NC(=O)c2ccccc2C                                                               :     17.0734:     27.9100:     28.3232:     -0.4132:      2.1203:     YES     : 165
-:O=C(OCC)NCCOc1ccc(cc1)Oc2ccccc2                                                               :     16.3718:     29.5700:     27.3261:      2.2439:      4.1102:     YES     : 169
-:Clc1ccc(cc1)N(C(C)C)C(=O)CSP(=S)(OC)OC                                                        :     17.4435:     30.6800:     28.8492:      1.8308:      3.1474:     YES     : 171
-:CN(c1ccccc1)C(=O)COc2nc3ccccc3s2                                                              :     15.6932:     31.2900:     26.3617:      4.9283:     10.1169:     YES     : 172
-:Clc1ccc(cc1)Oc2ccc(c(Cl)c2)C4(Cn3ncnc3)OCC(C)O4                                               :     17.1748:     35.4000:     28.4673:      6.9327:     22.1570:     NO      : 178
-:O=C4C=1CCCCC=1C(=O)N4c2cc3c(cc2F)OCC(=O)N3CC#C                                                :     14.5512:     35.5000:     24.7387:     10.7613:     25.2344:     NO      : 179
-:O=C(OCCCCC)COc1cc(c(F)cc1Cl)N3C(=O)C=2CCCCC=2C3=O                                             :     17.5967:     36.3400:     29.0669:      7.2731:     20.2124:     NO      : 180
-:CN(C)P(F)(=O)N(C)C                                                                            :      3.5538:      5.6200:      9.1096:     -3.4896:      3.0848:     YES     : 181
-:Clc1ccc(C[C@@H](Cl)C(=O)OC)cc1                                                                :      9.2688:     13.5700:     17.2316:     -3.6616:      0.0789:     YES     : 187
-:CNC(=O)N(C)c1nc2ccccc2s1                                                                      :     11.7012:     16.3400:     20.6884:     -4.3484:      6.0951:     YES     : 193
-:Clc2ccc(Cl)cc2c1ccc(Cl)cc1                                                                    :     12.7955:     18.1900:     22.2435:     -4.0535:      1.0708:     YES     : 200
-:Clc2ccc(Cl)cc2c1cc(Cl)ccc1Cl                                                                  :     13.3486:     19.4800:     23.0297:     -3.5497:      1.0781:     YES     : 207
-:O=C1NCCN1C(=O)NCC(C)C                                                                         :      9.9500:     19.2400:     18.1997:      1.0403:      5.1238:     YES     : 208
-:O=S(C)(=O)c1cc(c(c(c1)[N+]([O-])=O)N(CCC)CCC)[N+]([O-])=O                                     :     17.5527:     30.9200:     29.0043:      1.9157:      2.1758:     YES     : 210
-:Clc1cccc(c1Cl)c2cncc2C#N                                                                      :     18.0617:     32.3700:     29.7277:      2.6423:      3.1270:     YES     : 212
-:Cc1cc(OP(=S)(OCC)OCC)nc(n1)N(C)C                                                              :     12.1170:     20.5900:     21.2794:     -0.6894:      4.1506:     YES     : 215
-:CCOP(=S)(OCC)SCS(=O)(=O)CC                                                                    :     13.7738:     23.1500:     23.6339:     -0.4839:      2.1075:     YES     : 227
-:FC(F)(F)c1cccc(c1)N2CC(CCl)C(Cl)C2=O                                                          :     11.5586:     24.3100:     20.4858:      3.8242:     13.1433:     NO      : 231
-:ClC(Cl)C(c1ccc(CC)cc1)c2ccc(cc2)CC                                                            :     16.3929:     24.8100:     27.3561:     -2.5461:      1.1211:     YES     : 233
-:O=S(=O)(CCSP(=S)(OCC)OCC)CC                                                                   :     14.1051:     26.1600:     24.1048:      2.0552:      3.1172:     YES     : 238
-:Cc1cc(ccc1S(=O)C)OP(=S)(OC)OC                                                                 :     15.7226:     28.0600:     26.4035:      1.6565:      4.1140:     YES     : 245
-:O=C(O)COc1nc(F)c(Cl)c(N)c1Cl                                                                  :     14.1105:     28.4500:     24.1124:      4.3376:      4.1180:     YES     : 247
-:O=C1C(=NN=C(C)N1N)c2ccccc2                                                                    :     16.8425:     28.6300:     27.9950:      0.6350:      9.1552:     YES     : 248
-:Clc2c(C(=O)NCc1ccc(cc1)C(C)(C)C)n(C)nc2CC                                                     :     16.9057:     29.3200:     28.0849:      1.2351:      5.1772:     YES     : 251
-:[O-][N+](=O)c1cc2c(c(c1C)[N+]([O-])=O)C(C)(C)CC2(C)C                                          :     12.4476:     19.4600:     21.7492:     -2.2892:      4.1519:     YES     : 253
-:ClCC(=O)N(CC=C)CC=C                                                                           :      6.3833:      8.7800:     13.1309:     -4.3509:      3.0898:     YES     : 259
-:ClC(Cl)(Cl)c1nc(OCC)sn1                                                                       :      7.5074:     10.4200:     14.7284:     -4.3084:      7.0860:     YES     : 260
-:CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n2cncn2                                                          :     13.5458:     22.2200:     23.3099:     -1.0899:      4.1334:     YES     : 272
-:CN(C)C(=O)SCCCCOc1ccccc1                                                                      :     13.8195:     23.7900:     23.6989:      0.0911:      2.0939:     YES     : 276
-:CC(C)(C)c1ccc(OCC(C)OS(=O)OCCCl)cc1                                                           :     15.4472:     25.6000:     26.0120:     -0.4120:      6.1259:     YES     : 279
-:Clc1ccc(cc1)C(C(Cl)Cl)c2ccc(Cl)cc2                                                            :     15.6472:     26.5900:     26.2963:      0.2937:      1.1086:     YES     : 282
-:CSc1ccc(OP(=S)(OCC)SCCC)cc1                                                                   :     16.0490:     26.8700:     26.8673:      0.0027:      3.1155:     YES     : 283
-:Clc1ccc(c(Cl)c1)[C@]3(Cn2ncnc2)OC[C@@H](CC)O3                                                 :     11.7602:     26.8100:     20.7723:      6.0377:     12.1390:     YES     : 284
-:O=S(C)c1ccc(OP(=S)(OCC)OCC)cc1                                                                :     15.4897:     27.9400:     26.0725:      1.8675:      1.1211:     YES     : 286
-:CCCN(CCC)C(=O)SCC                                                                             :      7.1815:      8.5400:     14.2652:     -5.7252:      2.0777:     YES     : 295
-:N#Cc1c(Cl)cccc1Cl                                                                             :      8.7400:      9.7500:     16.4801:     -6.7301:      1.0784:     YES     : 296
-:Clc1cc(NC(=O)N(C)OC)ccc1Br                                                                    :     14.4958:     24.3700:     24.6599:     -0.2899:      3.0873:     YES     : 314
-:Clc2ccccc2C(c1ccc(Cl)cc1)C(Cl)(Cl)Cl                                                          :     14.7071:     25.5600:     24.9603:      0.5997:      2.1079:     YES     : 317
-:CCOP(=S)(OCC)Oc1ncn(n1)c2ccccc2                                                               :     16.5648:     28.2300:     27.6004:      0.6296:      3.1592:     YES     : 319
-:S=P(OCC)(Oc1ccc(cc1)[N+]([O-])=O)c2ccccc2                                                     :     16.1847:     30.0600:     27.0602:      2.9998:      4.1274:     YES     : 322
-:CN(C)C2=NC(=O)N(C1CCCCC1)C(=O)N2C                                                             :     15.6260:     30.1400:     26.2662:      3.8738:     10.1534:     YES     : 323
-:c1cc(ccc1)c2ccccc2                                                                            :      9.6936:      9.0000:     17.8353:     -8.8353:      0.0636:     YES     : 325
-:Cl[C@@H]1[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@H](Cl)[C@@H]1Cl                                       :      7.5694:     17.4800:     14.8165:      2.6635:      4.0991:     YES     : 327
-:ClC2=C(Cl)C3(Cl)C1C=CC(Cl)C1C2(Cl)C3(Cl)Cl                                                    :      7.6541:     18.4900:     14.9368:      3.5532:     17.1433:     NO      : 330
-:COP(=S)(OC)SCC(=O)N(C)C=O                                                                     :     13.2637:     21.4200:     22.9090:     -1.4890:      0.1173:     YES     : 332
-:Cc2ccc(/N=C/N(C)/C=N/c1ccc(C)cc1C)c(C)c2                                                      :     11.9600:     30.2900:     21.0563:      9.2337:     29.1076:     NO      : 341
-:CCC\C(=N\OCC)C=1C(=O)CC(CC=1O)C2CCCSC2                                                        :     11.2763:     33.0500:     20.0846:     12.9654:     20.1880:     NO      : 343
-:Clc1c(OC)c(Cl)c(Cl)c(Cl)c1Cl                                                                  :     10.6812:     15.1900:     19.2388:     -4.0488:      0.0777:     YES     : 345
-:n1c3ccccc3nc1c2ccco2                                                                          :     12.3854:     22.1000:     21.6607:      0.4393:     10.0836:     YES     : 357
-:O=C(c1ccc(Br)cc1)c2ccc(Br)cc2                                                                 :     13.9541:     25.3000:     23.8901:      1.4099:     12.0772:     YES     : 359
-:CC1CS\C(=N/P(=O)(OCC)OCC)S1                                                                   :      8.7720:     25.2900:     16.5255:      8.7645:     16.1070:     NO      : 360
-:Cc1cc(ccc1S(=O)(C)=O)OP(=S)(OC)OC                                                             :     16.3860:     28.5500:     27.3463:      1.2037:      4.1244:     YES     : 365
-:BrC2CC(Cn1cncn1)(OC2)c3ccc(Cl)cc3Cl                                                           :     14.3537:     29.9000:     24.4581:      5.4419:     14.1458:     NO      : 367
#:Clc1nc(NCC)nc(NCC)n1                                                                          :     11.4174:     17.8500:     20.2851:     -2.4351:      3.1086:     YES     : 2
#:COP(=S)(NCC)OC(\C)=C/C(=O)OC(C)C                                                              :     10.5744:     17.9700:     19.0870:     -1.1170:     13.1415:     NO      : 3
#:Clc1cc(Cl)ccc1OP(=S)(OCC)OCC                                                                  :     14.4426:     18.8000:     24.5844:     -5.7844:      3.0952:     YES     : 4
#:Clc2nc(NC1CC1)nc(NC(C)C)n2                                                                    :     13.2512:     20.1800:     22.8912:     -2.7112:      8.1401:     YES     : 6
#:O=C2c1ccccc1C(=O)c3ccccc23                                                                    :     12.1745:     21.4900:     21.3610:      0.1290:      5.0968:     YES     : 10
#:ClC(Cl)C(=O)N(CC=C)CC=C                                                                       :      6.6276:      9.7400:     13.4779:     -3.7379:      3.0976:     YES     : 13
#:CSc1nc(NC(C)C)nc(NC(C)C)n1                                                                    :     12.5210:     20.1300:     21.8535:     -1.7235:      4.1435:     YES     : 19
#:CCSCSP(=S)(OCC)OCC                                                                            :      9.8732:     15.4600:     18.0906:     -2.6306:      3.0834:     YES     : 21
#:Nc1nc(NC(C)C)nc(Cl)n1                                                                         :      8.7915:     16.7600:     16.5532:      0.2068:      2.1215:     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                         :     10.1169:     23.2900:     18.4369:      4.8531:     20.1306:     NO      : 30
#:O=C(OCC)C(SP(=S)(OC)OC)c1ccccc1                                                               :     14.3582:     23.3000:     24.4645:     -1.1645:      1.1277:     YES     : 31
#:Clc1cc(Cl)ccc1OP(=S)(OCC)SCCC                                                                 :     17.0298:     24.0400:     28.2612:     -4.2212:      3.1082:     YES     : 33
#:Clc1cc(cc(Cl)c1)N2C(=O)C3(C)CC3(C)C2=O                                                        :     13.3696:     24.3600:     23.0594:      1.3006:     13.1436:     NO      : 36
#:O=C1SC(=NN1CSP(=S)(OC)OC)OC                                                                   :     12.0491:     24.4900:     21.1829:      3.3071:     11.1329:     YES     : 37
#:Clc2cc(Cl)ccc2Oc1ccc(OC(C)C(=O)OC)cc1                                                         :     18.1052:     28.0800:     29.7895:     -1.7095:      2.1394:     YES     : 43
#:Cl\C(Cl)=C/[C@@H]3[C@@H](C(=O)OCc2cccc(Oc1ccccc1)c2)C3(C)C                                    :     12.1450:     31.6800:     21.3191:     10.3609:     17.1959:     NO      : 54
#:Cl\C=C(\Cl)CSC(=O)N(C(C)C)C(C)C                                                               :      4.0826:     15.2900:      9.8612:      5.4288:     13.1242:     NO      : 64
#:Clc1cc(NC(=O)OC(C)C)ccc1                                                                      :     12.4932:     15.4900:     21.8140:     -6.3240:      0.0868:     YES     : 66
#:CC(C)(C)SCSP(=S)(OCC)OCC                                                                      :     11.8995:     16.8300:     20.9702:     -4.1402:      2.1110:     YES     : 69
#:Clc1nc(NC(C)C)nc(NC(C)C)n1                                                                    :     13.4964:     17.6700:     23.2397:     -5.5697:      1.1462:     YES     : 71
#:S=P(Oc1ccc(cc1)C#N)(OC)OC                                                                     :      8.8635:     18.7300:     16.6556:      2.0744:      5.1473:     YES     : 74
#:Clc1cc(Cl)c(Cl)nc1OP(=S)(OC)OC                                                                :     14.6768:     19.3800:     24.9172:     -5.5372:      5.1002:     YES     : 75
#:ClCC(=O)N(CCOC)c1c(C)cccc1C                                                                   :     11.4795:     19.8000:     20.3734:     -0.5734:      1.0945:     YES     : 77
#:ClCC(=O)N(COC)c1c(cccc1CC)CC                                                                  :     13.8528:     20.0300:     23.7462:     -3.7162:      1.1121:     YES     : 78
#:CCCOP(=S)(OP(=S)(OCCC)OCCC)OCCC                                                               :     15.3295:     20.6200:     25.8448:     -5.2248:      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                :      7.7094:     21.6300:     15.0155:      6.6145:     26.1385:     NO      : 83
#:Clc1cc(ccc1OP(=O)(NC)OC)C(C)(C)C                                                              :     17.7096:     22.9300:     29.2274:     -6.2974:      4.1193:     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                          :     11.0989:     23.5500:     19.8325:      3.7175:     20.1326:     NO      : 91
#:O=P(OC)(OC)OC(\C)=C\C(=O)OC(C)c1ccccc1                                                        :     14.5212:     23.9400:     24.6960:     -0.7560:     12.1750:     YES     : 94
#:Clc1cc(C(=C\Cl)\OP(=O)(OOC)OOC)c(Cl)cc1Cl                                                     :     14.4530:     24.3600:     24.5991:     -0.2391:     16.1290:     NO      : 96
#:OC(CCCC)(Cn1cncn1)c2ccc(Cl)cc2Cl                                                              :     17.8346:     24.9200:     29.4050:     -4.4850:      6.1474:     YES     : 100
#:O[C@H]([C@H](Cc1ccc(Cl)cc1)n2cncn2)C(C)(C)C                                                   :      9.2618:     25.2100:     17.2217:      7.9883:      6.1447:     YES     : 102
#:OC(c1ccc(Cl)cc1)(c2ccc(Cl)cc2)C(=O)OC(C)C                                                     :     15.3892:     25.8500:     25.9296:     -0.0796:      0.1433:     YES     : 105
#:Clc1ccc(cc1Cl)N(C(=O)c2ccccc2)[C@@H](C)C(=O)OCC                                               :     18.3981:     29.4000:     30.2058:     -0.8058:      1.1866:     YES     : 118
#:COP(=S)(OC)O\C=C(/C)C(=O)OC                                                                   :      6.4153:     11.8600:     13.1763:     -1.3163:     10.1259:     YES     : 129
#:Cl/C(Cl)=C(/Cl)CSC(=O)N(C(C)C)C(C)C                                                           :      7.9608:     17.1200:     15.3727:      1.7473:     18.0967:     NO      : 135
#:CSc1nc(NCC)nc(NC(C)C)n1                                                                       :     11.3424:     20.1100:     20.1785:     -0.0685:      5.1203:     YES     : 143
#:O=[N+]([O-])c1ccc(cc1Cl)OP(=S)(OC)OC                                                          :     16.3002:     22.8600:     27.2244:     -4.3644:      1.1142:     YES     : 153
#:O=C2CC(OC(=O)C1C(/C=C(\C)C)C1(C)C)C(C)=C2CC#C                                                 :     11.8721:     23.1100:     20.9313:      2.1787:     23.1907:     NO      : 154
#:CCOP(=S)(OCC)SCC(=O)N(C)C(=O)OCC                                                              :     14.4030:     23.4600:     24.5281:     -1.0681:      0.1460:     YES     : 156
#:FC(F)C(F)(F)OCC(Cn1cncn1)c2ccc(Cl)cc2Cl                                                       :     13.2727:     23.3500:     22.9217:      0.4283:      9.2029:     YES     : 157
#:Clc2cccc(F)c2CN(CC)c1c(cc(cc1[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O                               :     17.2384:     24.1000:     28.5577:     -4.4577:      5.2375:     YES     : 158
#:CC(C)(C)C(O)C(Oc1ccc(Cl)cc1)n2cncn2                                                           :     12.8519:     24.2200:     22.3238:      1.8962:      5.1340:     YES     : 159
#:C[Si](Cn1cncn1)(c2ccc(F)cc2)c3ccc(F)cc3                                                       :     16.6512:     26.1900:     27.7231:     -1.5331:     10.1874:     YES     : 163
#:CC(C)(C)c1ccc(cc1)CCOc3ncnc2ccccc23                                                           :     15.8907:     28.9700:     26.6424:      2.3276:      7.1418:     YES     : 167
#:CC(C)(C)N2N=CC(SCc1ccc(cc1)C(C)(C)C)=C(Cl)C2=O                                                :     15.5138:     31.8600:     26.1067:      5.7533:     14.1697:     NO      : 174
#:Clc2cc(ccc2Oc1cc(C(=O)OCC(=O)OCC)c(cc1)[N+]([O-])=O)C(F)(F)F                                  :     19.8441:     32.0100:     32.2608:     -0.2508:      4.2291:     YES     : 175
#:CC(C)COP(=O)(OCC(C)C)OCC(C)C                                                                  :      6.6407:     11.6500:     13.4966:     -1.8466:      0.1211:     YES     : 184
#:Nc1c(Cl)c(C)cc(Cl)c1Cl                                                                        :      9.6582:     14.2200:     17.7849:     -3.5649:      0.0725:     YES     : 189
#:COc1nc(NCC)nc(NCC)n1                                                                          :     12.1879:     16.6900:     21.3802:     -4.6902:      4.1097:     YES     : 194
#:COc1nc(NCC)nc(NC(C)C)n1                                                                       :     13.0884:     16.7000:     22.6598:     -5.9598:      3.1243:     YES     : 195
#:Clc1nc(NCC)nc(n1)N(CC)CC                                                                      :     11.9618:     17.5300:     21.0587:     -3.5287:      5.1170:     YES     : 197
#:O=[N+]([O-])c1cc(cc(c1)C(=O)OC(C)C)C(=O)OC(C)C                                                :     13.6535:     21.6900:     23.4630:     -1.7730:      1.1551:     YES     : 219
#:CC(C)NP(=O)(OCC)Oc1ccccc1C(=O)OC(C)C                                                          :     13.2440:     22.0400:     22.8810:     -0.8410:      3.1324:     YES     : 221
#:Clc1cc(ccc1OP(=S)(OC)OC)[N+]([O-])=O                                                          :     15.6279:     22.4400:     26.2689:     -3.8289:      3.1089:     YES     : 224
#:S=P(N)(Oc1ccccc1C(=O)OC(C)C)OC                                                                :     11.5949:     22.8700:     20.5374:      2.3326:      5.1072:     YES     : 226
#:Clc1cc(Cl)ccc1C(/OP(=O)(OCC)OCC)=C\Br                                                         :     13.9213:     24.6200:     23.8436:      0.7764:     11.1224:     YES     : 232
#:OC(Cn1cncn1)(c2ccccc2F)c3ccc(F)cc3                                                            :     16.1027:     25.3100:     26.9436:     -1.6336:     10.1754:     YES     : 236
#:O=C(OCc2cc(Cc1ccccc1)oc2)[C@@H]3[C@H](/C=C(\C)C)C3(C)C                                        :      9.6177:     27.2600:     17.7274:      9.5326:     24.1950:     NO      : 241
#:O=C(OCC#C)[C@@H](C)Oc1ccc(cc1)Oc2ncc(Cl)cc2F                                                  :     11.3732:     27.7400:     20.2223:      7.5177:      9.1568:     YES     : 244
#:[O-][N+](=O)c1ccc(OP(=O)(OC)OC)cc1                                                            :     14.8423:     19.8300:     25.1525:     -5.3225:      0.1052:     YES     : 256
#:COc1nc(NCC)nc(N[C@H](C)CC)n1                                                                  :     14.0172:     18.3600:     23.9798:     -5.6198:      3.1376:     YES     : 263
#:O=C(Oc1cc(C)c(c(C)c1)N(C)C)NC                                                                 :     13.7117:     18.8300:     23.5456:     -4.7156:      1.1033:     YES     : 264
#:Cc1cc(ccc1SC)OP(=S)(OC)OC                                                                     :     13.0198:     21.5300:     22.5624:     -1.0324:      4.0991:     YES     : 270
#:[O-][N+](=O)c1ccc(OP(=O)(OCC)OCC)cc1                                                          :     15.1794:     21.5700:     25.6315:     -4.0615:      0.1106:     YES     : 271
#:S=P(Oc1ccc(cc1)[N+]([O-])=O)(OCC)OCC                                                          :     12.5678:     22.3200:     21.9200:      0.4000:      4.1018:     YES     : 273
#:CCN(CC)C(=O)C(C)Oc2cccc1ccccc12                                                               :     13.7180:     24.8400:     23.5546:      1.2854:      4.1098:     YES     : 277
#:CCCCN(CCCC)SN(C)C(=O)Oc1cccc2CC(C)(C)Oc12                                                     :     22.0242:     28.7000:     35.3591:     -6.6591:      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~~:      9.2008:     28.7200:     17.1349:     11.5851:     47.0949:     NO      : 288
#:CCOP(=S)(OCC)OC=1C=CC(=O)N(N=1)c2ccccc2                                                       :     17.5015:     30.1700:     28.9316:      1.2384:      8.1838:     YES     : 291
#:O=P(OC)(OC)OC(/C)=C/C(=O)OC                                                                   :      7.1864:     11.2300:     14.2722:     -3.0422:     17.0932:     NO      : 297
#:CCCSP(=O)(SCCC)OCC                                                                            :      9.0185:     14.4000:     16.8759:     -2.4759:      1.0957:     YES     : 299
#:CSc1nc(NCC)nc(NC(C)(C)C)n1                                                                    :     12.7590:     20.6100:     22.1917:     -1.5817:      5.1345:     YES     : 306
#:Clc2cc(OP(=S)(OC)c1ccccc1)c(Cl)cc2Br                                                          :     20.3207:     30.1900:     32.9382:     -2.7482:      3.1290:     YES     : 321
#:CCOP(=S)(OCC)SCN1N=Nc2ccccc2C1=O                                                              :     15.5606:     32.0100:     26.1733:      5.8367:     12.1570:     YES     : 324
#:O=C1C(=NN=C(SC)N1N)C(C)(C)C                                                                   :     15.3413:     20.3300:     25.8616:     -5.5316:     11.1559:     YES     : 331
#:O=C2CC(OC(=O)[C@@H]1[C@@H](/C=C(\C)C)C1(C)C)C(C)=C2CC=C                                       :      9.7397:     22.2900:     17.9007:      4.3893:     23.1856:     NO      : 333
#:Clc2ccccc2/C(=C(/Cl)Cl)c1ccc(Cl)cc1                                                           :     13.9520:     22.6400:     23.8871:     -1.2471:     14.0807:     NO      : 334
#:OC(c1ccc(Cl)cc1)(c2ccc(Cl)cc2)C(=O)OCC                                                        :     14.8465:     25.9000:     25.1584:      0.7416:      0.1276:     YES     : 336
#:OC(\C(=C/c1ccc(Cl)cc1Cl)n2cncn2)C(C)(C)C                                                      :     10.1640:     27.0300:     18.5038:      8.5262:     16.1558:     NO      : 338
#:COc1c(cc(c(C)c1[N+]([O-])=O)[N+]([O-])=O)C(C)(C)C                                             :     16.4693:     18.6200:     27.4647:     -8.8447:      1.1411:     YES     : 349
#:CCCN(CCC)C(=O)SCc1ccccc1                                                                      :     10.4076:     19.5100:     18.8500:      0.6600:      3.0889:     YES     : 350
#:Clc1ccc(NC(=O)C(C)(C)CCC)cc1                                                                  :     15.4608:     20.0200:     26.0313:     -6.0113:      1.1001:     YES     : 352
#:ClC2=C(Cl)[C@@]3(Cl)C1C(C(Cl)OC1Cl)[C@]2(Cl)C3(Cl)Cl                                          :     10.3413:     20.5500:     18.7558:      1.7942:     20.1322:     NO      : 353
#:Clc1cc(OP(=S)(CC)OCC)c(Cl)cc1Cl                                                               :     16.6722:     21.1000:     27.7530:     -6.6530:      0.1149:     YES     : 354
#:Clc1c(C(=O)OC)c(Cl)c(Cl)c(C(=O)OC)c1Cl                                                        :     14.2475:     21.2500:     24.3071:     -3.0571:      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                :     10.6781:     23.6200:     19.2344:      4.3856:     21.1397:     NO      : 358
#:Clc2cc(c1cc(Cl)c(Cl)cc1Cl)c(Cl)cc2Cl                                                          :     16.3442:     25.6400:     27.2869:     -1.6469:      2.0974:     YES     : 361
#:OC(C(Cc1ccc(Cl)cc1Cl)n2cncn2)C(C)(C)C                                                         :      9.3134:     25.9500:     17.2949:      8.6551:      8.1435:     YES     : 362
#:O=P(Oc1ccccc1)(Oc2ccccc2)Oc3ccccc3                                                            :     20.0878:     28.6500:     32.6072:     -3.9572:      7.1268:     YES     : 366
