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=5
The number of active SMILES attributes (ASA) =151

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%) =99

Defect of Split = 443.46

Intercept (c0) and slope (c1) calculated for each set individually:
Training set   : c0=   0.25492 c1=   1.33487
InvTraining set: c0=  -1.05972 c1=   1.48614
Calibration set: c0=   9.78756 c1=   0.77320

Slope and intesept calculated with training set give the model:

Endpoint =   0.2549179 ( 0.2545460) +    1.3348714 ( 0.0140821) * DCW(5,15)

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          =    0.3588
r02         =    0.2469
rr02        =    0.1552
(r2-r02)/r2 =    0.3119 should be < 0.1 [1]
(r2-rr02)/r2=    0.5674 should be < 0.1 [1]
k           =    0.9575 should be 0.85 <  k < 1.15 [1]
kk          =    1.0043 should be 0.85 < kk < 1.15 [1]
Rm2(test)   =    0.2388 should be > 0.5 [2]

n           =      90
r2          =    0.3588
r02         =    0.1552
rr02        =    0.2469
(r2-r02)/r2 =    0.5674 should be < 0.1 [1]
(r2-rr02)/r2=    0.3119 should be < 0.1 [1]
k           =    1.0043 should be 0.85 <  k < 1.15 [1]
kk          =    0.9575 should be 0.85 < kk < 1.15 [1]
R*m2(test)  =    0.1969 should be > 0.5 [2]

Average Rm2 = 0.2179 should be larger 0.5 [3]
Delta Rm2 = 0.0419 should be lower 0.2 [3]
$$$
        :  n :  R2   :  CCC  :  IIC  :  CII  :  Q2   : 5-fold:  Q2F1 :  Q2F2 :  Q2F3 : <Rm2> :  RMSE  :    MAE :  F     
       A:  92: 0.6372: 0.7784: 0.7317: 0.8055: 0.6164: 0.6122:       :       :       :       :    4.21:    3.21:      158
       P:  87: 0.5915: 0.7059: 0.5751: 0.7839: 0.5722: 0.5677:       :       :       :       :    4.63:    3.51:      123
       C:  90: 0.3588: 0.5945: 0.4260: 0.6928: 0.3249: 0.3121: 0.1690: 0.1549: 0.5930: 0.2179:    4.46:    3.46:       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 ] =      15.9167
 AD = Applicability domain

 :SMILES                                                                                        :   DCW(5,15):        Expr:        Calc:   Expr-Calc:DefectSMILES:     AD      : ID 
+:CCc1nc(OCC)cc(OP(=S)(OC)OC)n1                                                                 :     12.1286:     17.9200:     16.4451:      1.4749:      3.1499:     YES     : 1
+:Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@@H]1Cl                                        :     16.3091:     20.3100:     22.0255:     -1.7155:      4.1010:     YES     : 7
+:CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC                                                              :     17.6712:     21.5400:     23.8437:     -2.3037:      3.1419:     YES     : 11
+:CCOP(=S)(OCC)SCCl                                                                             :     11.5305:     10.5300:     15.6467:     -5.1167:      1.0755:     YES     : 14
+:c1ccccc1Nc2ccccc2                                                                             :     14.6928:     14.5500:     19.8680:     -5.3180:      3.0657:     YES     : 17
+:[O-][N+](=O)c1cc(cc([N+]([O-])=O)c1N(CC(=C)C)CC)C(F)(F)F                                      :     12.5298:     15.0000:     16.9806:     -1.9806:      5.2040:     YES     : 20
+:Clc2ccccc2CN1OCC(C)(C)C1=O                                                                    :     13.8194:     17.0000:     18.7021:     -1.7021:      7.1135:     YES     : 24
+:Cc1cc(OP(=S)(OCC)OCC)nc(n1)C(C)C                                                              :     13.7279:     17.1400:     18.5799:     -1.4399:      4.1514:     YES     : 25
+:Clc1ccc(NC(=O)N(C)OC)cc1Cl                                                                    :     19.0944:     22.4400:     25.7435:     -3.3035:      0.0945:     YES     : 27
+:O=C2OC(=NN2c1cc(OC(C)C)c(Cl)cc1Cl)C(C)(C)C                                                    :     19.2053:     25.0600:     25.8915:     -0.8315:     12.1541:     YES     : 38
+:O=C(Nc1ccccc1)c2ccccc2I                                                                       :     17.3029:     29.1400:     23.3521:      5.7879:      5.0837:     YES     : 46
+:OC(Cn1cncn1)(CCc2ccc(Cl)cc2)C(C)(C)C                                                          :     13.2465:     29.5100:     17.9373:     11.5727:     11.1454:     YES     : 49
+:CC=1OCCS(=O)(=O)C=1C(=O)Nc2ccccc2                                                             :     20.7876:     31.0000:     28.0037:      2.9963:      9.1400:     YES     : 52
+:Cl\C(Cl)=C/C3C(C(=O)OC(C#N)c2cccc(Oc1ccccc1)c2)C3(C)C                                         :     19.8819:     33.1900:     26.7947:      6.3953:     23.2079:     NO      : 55
+:CC(C)CN(CC(C)C)C(=O)SCC                                                                       :     10.9677:      9.4900:     14.8954:     -5.4054:      1.1108:     YES     : 57
+:ClC(Cl)(Cl)c1cccc(Cl)n1                                                                       :     10.8448:     10.8900:     14.7313:     -3.8413:      3.0584:     YES     : 59
+:Clc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl                                                                  :     14.0775:     14.6900:     19.0466:     -4.3566:      0.0616:     YES     : 62
+:S=P(SC1OCCOC1SP(=S)(OCC)OCC)(OCC)OCC                                                          :     18.6714:     17.5100:     25.1788:     -7.6688:     14.1603:     YES     : 70
+:Clc1cc(cc(Cl)c1N)[N+]([O-])=O                                                                 :     14.2230:     17.8900:     19.2408:     -1.3508:      2.0827:     YES     : 72
+:CC(C)OC(=O)\C=C(/C)\C=C\C[C@@H](C)CCCC(C)(C)OC                                                :      8.2406:     21.7100:     11.2550:     10.4550:     25.1624:     NO      : 85
+:CN(C)S(=O)(=O)N(SC(Cl)(Cl)F)c1ccccc1                                                          :     17.5915:     21.6800:     23.7373:     -2.0573:      6.1169:     YES     : 87
+:CS(=O)(=O)Oc1cc2c(cc1)OC(OCC)C2(C)C                                                           :     16.7488:     21.8400:     22.6124:     -0.7724:      5.1411:     YES     : 88
+:Clc2cc(Cl)ccc2Oc1ccc(cc1)[N+]([O-])=O                                                         :     19.5608:     26.1200:     26.3661:     -0.2461:      4.0869:     YES     : 106
+:CSc1cc(Cl)c(cc1Cl)OP(=O)(OCC)OCC                                                              :     19.1813:     26.5200:     25.8595:      0.6605:      4.1064:     YES     : 108
+:Fc1ccc(cc1Cl)N(C(=O)c2ccccc2)[C@@H](C)C(=O)OC(C)C                                             :     19.3317:     26.7000:     26.0602:      0.6398:      5.1707:     YES     : 110
+:Clc1ccc(SCSP(=S)(OCC)OCC)cc1                                                                  :     20.0659:     27.1900:     27.0404:      0.1496:      5.0994:     YES     : 112
+:O=S(=O)(Cc1ccc(Cl)cc1)c2ccc(Cl)cc2                                                            :     22.1314:     28.8800:     29.7975:     -0.9175:      3.1015:     YES     : 115
+:CCOP(=S)(OCC)SCN1c2ccc(Cl)cc2OC1=O                                                            :     21.7344:     31.2200:     29.2675:      1.9525:      9.1421:     YES     : 120
+:OC(c1ccccc1Cl)(c2cncnc2)c3ccc(Cl)cc3                                                          :     21.5049:     31.6500:     28.9612:      2.6888:      5.1537:     YES     : 122
+:O=C(N(CCOc1c(Cl)cc(Cl)cc1Cl)C(C)C)n2ccnc2                                                     :     23.8072:     33.0700:     32.0345:      1.0355:      7.1474:     YES     : 123
+:CCOP(=S)(OCC)Oc1ccc2c(c1)OC(=O)C(Cl)=C2C                                                      :     23.1921:     33.2200:     31.2134:      2.0066:      5.1577:     YES     : 124
+:COP(=O)(OC)O\C=C(\Cl)Cl                                                                       :      8.1001:      7.8000:     11.0674:     -3.2674:     13.0745:     YES     : 126
+:O=C(SCCC)N(CCC)CCC                                                                            :     11.7106:      9.8200:     15.8870:     -6.0670:      0.0960:     YES     : 127
+:Nc1cc(Cl)cc(Cl)c1                                                                             :     10.2705:     11.2000:     13.9647:     -2.7647:      1.0433:     YES     : 128
+:Oc2ccccc2c1ccccc1                                                                             :     11.3746:     12.4700:     15.4385:     -2.9685:      2.0522:     YES     : 130
+:O=C1NC(=O)[C@@H]2CC=CC[C@H]12                                                                 :     11.7367:     13.3900:     15.9219:     -2.5319:      9.0964:     YES     : 131
+:O=C(Oc1ccccc1C(C)CC)NC                                                                        :     12.9973:     14.6000:     17.6047:     -3.0047:      0.0834:     YES     : 132
+:Cc2cc(C)nc(Nc1ccccc1)n2                                                                       :     15.8508:     17.2800:     21.4137:     -4.1337:      7.0923:     YES     : 136
+:CC(C)OP(=O)(SCc1ccccc1)OC(C)C                                                                 :     15.2909:     18.4400:     20.6663:     -2.2263:      3.1102:     YES     : 137
+:Cl[C@@H]1[C@H](Cl)[C@H](Cl)[C@H](Cl)[C@@H](Cl)[C@H]1Cl                                        :     16.3091:     20.7800:     22.0255:     -1.2455:      4.1010:     YES     : 146
+:Clc2ccc(OS(=O)(=O)c1ccccc1)cc2                                                                :     19.5651:     22.5400:     26.3718:     -3.8318:      4.0980:     YES     : 151
+:Fc3ccc(NC(=O)c2cccnc2Oc1cccc(c1)C(F)(F)F)c(F)c3                                               :     20.3607:     28.4500:     27.4338:      1.0162:     13.2237:     YES     : 166
+:CCC\C(=N\OCC)C1=C(O)CC(CC(C)SCC)CC1=O                                                         :     15.4388:     29.6300:     20.8637:      8.7663:     17.1693:     NO      : 170
+:Cl\C(Cl)=C/[C@@H]3[C@H](C(=O)O[C@@H](C#N)c2cccc(Oc1ccccc1)c2)C3(C)C                           :     22.8617:     33.3500:     30.7724:      2.5776:     23.2145:     NO      : 177
+:O=S(CCSP(=S)(OCC)OCC)CC                                                                       :     15.0147:      8.4100:     20.2976:    -11.8876:      4.1018:     YES     : 182
+:Clc1cc(Cl)c(Cl)c(Cl)c1Cl                                                                      :     13.0008:     11.1100:     17.6094:     -6.4994:      0.0535:     YES     : 183
+:Cc1cc(OC(=O)NC)cc(C)c1Br                                                                      :     13.4601:     13.2500:     18.2224:     -4.9724:      3.0849:     YES     : 186
+:S=P(Oc1cnccn1)(OCC)OCC                                                                        :     10.9380:     14.0400:     14.8558:     -0.8158:      9.0886:     YES     : 188
+:COP1(=S)Oc2ccccc2CO1                                                                          :     11.3766:     16.1400:     15.4412:      0.6988:     10.0674:     YES     : 192
+:CN(C)C(=O)NC1CCCCCCC1                                                                         :     12.4927:     17.9500:     16.9311:      1.0189:      2.1191:     YES     : 198
+:Nc1nc(NC(C)CC)nc(Cl)n1                                                                        :     10.5871:     18.3200:     14.3874:      3.9326:      5.1078:     YES     : 201
+:Clc1c(N)cc(Cl)c(Cl)c1Cl                                                                       :     16.4320:     18.5500:     22.1896:     -3.6396:      0.0629:     YES     : 202
+:Cc1cc(ccc1S(=O)(C)=O)OP(=O)(NC(C)C)OCC                                                        :     23.7459:     31.3400:     31.9526:     -0.6126:      5.1420:     YES     : 211
+:Clc4ccc(N1C(=O)c3cc(F)ccc3N=C1n2cncn2)c(Cl)c4                                                 :     18.2510:     32.6200:     24.6176:      8.0024:     29.1718:     NO      : 213
+:Clc3ccc(CCC(Cn1cncn1)(C#N)c2ccccc2)cc3                                                        :     22.6210:     34.0200:     30.4510:      3.5690:     12.1950:     YES     : 214
+:Oc1ccc(CC(C)NC)cc1                                                                            :     14.1890:     21.0100:     19.1955:      1.8145:      0.0633:     YES     : 216
+:CC(C)(C)C1=NN=C(SC)N(/N=C/C(C)C)C1=O                                                          :     13.1625:     21.0600:     17.8252:      3.2348:     24.1460:     NO      : 217
+:Cc3cc(C)nn3c1nc2ccccc2n1                                                                      :     11.6678:     21.7300:     15.8299:      5.9001:     12.1052:     YES     : 220
+:Clc1cc(C)c(OCC(=O)OCCOCCCC)cc1                                                                :     17.3299:     22.6100:     23.3881:     -0.7781:      0.1304:     YES     : 225
+:OC(C)(c1ccc(Cl)cc1)c2ccc(Cl)cc2                                                               :     16.7445:     23.2900:     22.6067:      0.6833:      0.0985:     YES     : 228
+:CCCCSP(=O)(SCCCC)SCCCC                                                                        :     18.5700:     24.0800:     25.0435:     -0.9635:      3.1283:     YES     : 230
+:CCOP(=S)(OCC)N2C(=O)c1ccccc1C2=O                                                              :     17.8015:     24.8200:     24.0176:      0.8024:      8.1142:     YES     : 234
+:Clc1ccc(cc1)C2SC(=O)N(C2C)C(=O)NC3CCCCC3                                                      :     18.4829:     26.4800:     24.9272:      1.5528:     12.1567:     YES     : 239
+:Clc2ccc(c1cc(Cl)c(Cl)cc1Cl)c(Cl)c2Cl                                                          :     19.5559:     26.8400:     26.3596:      0.4804:      2.0982:     YES     : 240
+:FC(F)(F)c1cc(ccc1)C(c2ccccc2)(c3ccccc3)n4cncn4                                                :     17.8783:     28.3900:     24.1202:      4.2698:     18.2040:     NO      : 246
+:Clc1c(cc(Cl)c(Cl)c1Cl)c2cc(Cl)c(Cl)cc2Cl                                                      :     21.4203:     29.0500:     28.8482:      0.2018:      2.1124:     YES     : 249
+:O=C1C=3CCCC=3NC(=O)N1C2CCCCC2                                                                 :     17.1425:     29.7000:     23.1380:      6.5620:     16.1582:     NO      : 252
+:O=[N+]([O-])c1c(C)c(C)c(C)c(c1C(C)(C)C)[N+]([O-])=O                                           :     16.4402:     20.4000:     22.2004:     -1.8004:      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                        :      6.6831:     19.6700:      9.1760:     10.4940:     33.1141:     NO      : 265
+:O=C1N(C(=O)OC1(C)C=C)c2cc(Cl)cc(Cl)c2                                                         :     16.9593:     20.2900:     22.8934:     -2.6034:      3.1645:     YES     : 267
+:Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@@H](Cl)[C@@H](Cl)[C@H]1Cl                                       :     15.1684:     21.1600:     20.5028:      0.6572:      4.0991:     YES     : 269
+:[O-][N+](=O)c1c(C)c(C)cc([N+]([O-])=O)c1NC(CC)CC                                              :     17.5799:     22.5900:     23.7218:     -1.1318:      2.1265:     YES     : 274
+:O=C(Nc1ccccc1)C=2SCCOC=2C                                                                     :     17.0828:     26.2300:     23.0582:      3.1718:     11.0947:     YES     : 281
+:COP(=S)(OC)SCN2C(=O)c1ccccc1C2=O                                                              :     19.2887:     30.4600:     26.0028:      4.4572:      9.1157:     YES     : 292
+:O=C(OCC)c1cn2nc(cc2nc1C)OP(=S)(OCC)OCC                                                        :     21.3231:     31.6000:     28.7185:      2.8815:     10.1600:     YES     : 293
+:ClC1=C(OP(=O)(OC)OC)[C@H]2CC=C[C@@H]12                                                        :     12.7688:     13.7800:     17.2996:     -3.5196:      8.1396:     YES     : 298
+:CCCN(CC1CC1)c2c(cc(cc2[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O                                      :     14.7145:     17.3600:     19.8969:     -2.5369:      6.2341:     YES     : 303
+:Clc1ccc(NC(=O)CC)cc1Cl                                                                        :     17.6354:     22.6800:     23.7958:     -1.1158:      0.0756:     YES     : 310
+:ClCC(=O)N(COCCCC)c1c(cccc1CC)CC                                                               :     19.4424:     23.8200:     26.2080:     -2.3880:      1.1322:     YES     : 313
+:Clc2ccccc2C(C(Cl)Cl)c1ccc(Cl)cc1                                                              :     18.2928:     24.9400:     24.6734:      0.2666:      3.0901:     YES     : 315
+:ClC1=C(Cl)[C@@]2(Cl)C(Cl)(Cl)[C@]1(Cl)[C@H]3[C@@H]2[C@H]4C[C@@H]3[C@@H]5O[C@H]45              :     11.2464:     25.1500:     15.2674:      9.8826:     32.1292:     NO      : 316
+:Fc1ccc(cc1Cl)N(C(=O)c2ccccc2)[C@@H](C)C(=O)OC                                                 :     18.8763:     25.9000:     25.4523:      0.4477:      4.1609:     YES     : 318
+:S=P(OCC)(Oc1ccc(C#N)cc1)c2ccccc2                                                              :     24.3824:     28.4300:     32.8023:     -4.3723:      6.1449:     YES     : 320
+:O=C(SCC)N1CCCCCC1                                                                             :     13.1301:     11.9200:     17.7820:     -5.8620:      1.1261:     YES     : 326
+:[O-][N+](=O)c1ccc(cc1)Oc2ccc(cc2[N+]([O-])=O)C(F)(F)F                                         :     17.4024:     26.5900:     23.4849:      3.1051:      4.1683:     YES     : 337
+:N#Cc3cncc3c1cccc2OC(F)(F)Oc12                                                                 :     18.5400:     28.9300:     25.0034:      3.9266:     12.1754:     YES     : 340
+:Clc1ccc(cc1)[C@H](C(C)C)C(=O)O[C@H](C#N)c3cccc(Oc2ccccc2)c3                                   :     29.9706:     34.6500:     40.2618:     -5.6118:      9.2302:     YES     : 344
+:CC(C)(C)C(=O)N(Cc1ccccc1)C(C)C                                                                :     12.6889:     15.3000:     17.1929:     -1.8929:      2.1123:     YES     : 346
+:Clc2cc(Cl)ccc2c1ccc(Cl)cc1                                                                    :     14.9683:     18.1500:     20.2356:     -2.0856:      1.0708:     YES     : 348
+:Cc1csc(C)c1N(C(C)COC)C(=O)CCl                                                                 :     14.1012:     19.5500:     19.0781:      0.4719:      9.1231:     YES     : 351
+:O=P(N(C)C)(N(C)C)n1nc(nc1N)c2ccccc2                                                           :     16.9047:     27.0200:     22.8206:      4.1994:     12.1651:     YES     : 363
+:Cc1cc(ccc1S(=O)C)OP(=O)(NC(C)C)OCC                                                            :     22.6066:     31.0300:     30.4318:      0.5982:      5.1316:     YES     : 368
-:CC(C)OC(=O)Nc1ccccc1                                                                          :     11.6635:     11.3600:     15.8242:     -4.4642:      2.0723:     YES     : 15
-:CCN(C(=O)SCC)C1CCCCC1                                                                         :     12.1198:     13.5600:     16.4333:     -2.8733:      3.1094:     YES     : 16
-:CCOP(=S)(OCC)Oc1cnc2ccccc2n1                                                                  :     16.6344:     23.1000:     22.4597:      0.6403:      5.1162:     YES     : 29
-:S=P(SCSP(=S)(OCC)OCC)(OCC)OCC                                                                 :     17.2602:     26.6900:     23.2951:      3.3949:      8.1269:     YES     : 41
-:COc1ccc(cc1)C(c2ccc(OC)cc2)C(Cl)(Cl)Cl                                                        :     20.6868:     29.3800:     27.8691:      1.5109:      4.1278:     YES     : 48
-:FC(F)(F)c1cc(ccc1)N2N=CC(NC)=C(Cl)C2=O                                                        :     16.2059:     29.9900:     21.8876:      8.1024:     18.1400:     NO      : 50
-:O=C(SCCC)N(CCCC)CC                                                                            :     11.7106:     10.1800:     15.8870:     -5.7070:      0.0960:     YES     : 58
-:COc1cc(Cl)c(cc1Cl)OC                                                                          :     13.2494:     11.8500:     17.9412:     -6.0912:      2.0584:     YES     : 60
-:Clc1c([N+]([O-])=O)c(Cl)c(Cl)cc1Cl                                                            :     13.0778:     13.5400:     17.7121:     -4.1721:      0.0740:     YES     : 61
-:[O-][N+](=O)c1cc(cc([N+]([O-])=O)c1N(CCC)CCC)C(F)(F)F                                         :     15.2647:     15.2300:     20.6313:     -5.4013:      2.2119:     YES     : 65
-:CCOP(=S)(OCC)OP(=S)(OCC)OCC                                                                   :     16.8398:     15.5500:     22.7339:     -7.1839:      0.1324:     YES     : 67
-:CSc1nc(NC)nc(NC(C)C)n1                                                                        :     13.4355:     19.6400:     18.1896:      1.4504:      6.1073:     YES     : 76
-:CCN(CC)c1nc(C)cc(OP(=S)(OC)OC)n1                                                              :     14.7377:     20.3000:     19.9278:      0.3722:      3.1510:     YES     : 79
-:OC(c1ccc(Cl)cc1)(c2ccc(Cl)cc2)C(Cl)(Cl)Cl                                                     :     19.4934:     21.3300:     26.2762:     -4.9462:      3.1132:     YES     : 82
-:CCN(CC)c1nc(C)cc(OP(=S)(OCC)OCC)n1                                                            :     15.0508:     21.5900:     20.3459:      1.2441:      3.1563:     YES     : 84
-:CN(C)S(=O)(=O)N(SC(Cl)(Cl)F)c1ccc(C)cc1                                                       :     18.6520:     23.4500:     25.1530:     -1.7030:      6.1265:     YES     : 92
-:CC1(OC(=O)N(C1=O)c2cc(Cl)cc(Cl)c2)C(=O)OCC                                                    :     19.4536:     23.8300:     26.2229:     -2.3929:      4.1643:     YES     : 93
-:Clc1cc(I)c(Cl)cc1OP(=S)(OC)OC                                                                 :     16.8411:     24.3300:     22.7356:      1.5944:      9.0903:     YES     : 95
-:Brc1cc(Cl)c(OP(=O)(OCC)SCCC)cc1                                                               :     18.4390:     24.6500:     24.8687:     -0.2187:      3.1109:     YES     : 97
-:CC(C)(C)/N=C2\SCN(c1ccccc1)C(=O)N2C(C)C                                                       :     17.8082:     24.8700:     24.0265:      0.8435:     21.1215:     NO      : 99
-:Clc1ccc(cc1)S(=O)(=O)Oc2ccc(Cl)cc2                                                            :     20.1562:     25.0500:     27.1609:     -2.1109:      5.0974:     YES     : 101
-:CSc1nc(NCCCOC)nc(NC(C)C)n1                                                                    :     16.2585:     25.6300:     21.9579:      3.6721:      8.1332:     YES     : 103
-:Clc1cc(OCCOC(=O)C(C)(Cl)Cl)c(Cl)cc1Cl                                                         :     19.2110:     25.6800:     25.8991:     -0.2191:      1.1263:     YES     : 104
-:Clc1ccc(cc1)C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl                                                        :     20.0668:     27.2200:     27.0415:      0.1785:      3.1105:     YES     : 111
-:O=P(Sc1ccccc1)(Sc2ccccc2)OCC                                                                  :     16.9587:     27.9400:     22.8926:      5.0474:     12.0842:     YES     : 114
-:ClC2=C(Cl)[C@]3(Cl)C1COS(=O)(=O)OCC1[C@@]2(Cl)C3(Cl)Cl                                        :     11.9169:     29.0500:     16.1624:     12.8876:     27.1173:     NO      : 116
-:OC(c1ccc(Br)cc1)(c2ccc(Br)cc2)C(=O)OC(C)C                                                     :     17.4061:     29.3000:     23.4899:      5.8101:     14.1257:     YES     : 117
-:COP(=S)(OC)SCN1N=Nc2ccccc2C1=O                                                                :     20.3713:     31.4100:     27.4479:      3.9621:     12.1496:     YES     : 121
-:[O-][N+](=O)c1cc(cc([N+]([O-])=O)c1N(CCCC)CC)C(F)(F)F                                         :     13.1329:     15.2300:     17.7857:     -2.5557:      3.2031:     YES     : 133
-:CC(C)n1nc(OP(=S)(OCC)OCC)nc1Cl                                                                :     12.2111:     18.5400:     16.5552:      1.9848:      4.1483:     YES     : 138
-:C[C@@H]2CN(CC(C)Cc1ccc(cc1)C(C)(C)C)C[C@H](C)O2                                               :     13.8508:     19.2200:     18.7440:      0.4760:      7.1563:     YES     : 139
-:ClCC(=O)N(CCOCCC)c1c(cccc1CC)CC                                                               :     18.7121:     24.6700:     25.2331:     -0.5631:      1.1262:     YES     : 160
-:O=C(OC)\C(=N\OC)c2ccccc2COc1ccccc1C                                                           :     19.6878:     25.0400:     26.5357:     -1.4957:     17.1091:     NO      : 161
-:CCCc1cc2OCOc2cc1COCCOCCOCCCC                                                                  :     17.8194:     27.4600:     24.0415:      3.4185:      9.1475:     YES     : 164
-:CC(C)Oc1cccc(c1)NC(=O)c2ccccc2C                                                               :     20.0883:     27.9100:     27.0702:      0.8398:      3.1129:     YES     : 165
-:O=C(OCC)NCCOc1ccc(cc1)Oc2ccccc2                                                               :     21.0334:     29.5700:     28.3318:      1.2382:      4.1102:     YES     : 169
-:Clc1ccc(cc1)N(C(C)C)C(=O)CSP(=S)(OC)OC                                                        :     22.6650:     30.6800:     30.5098:      0.1702:      6.1374:     YES     : 171
-:CN(c1ccccc1)C(=O)COc2nc3ccccc3s2                                                              :     22.0220:     31.2900:     29.6515:      1.6385:     11.1142:     YES     : 172
-:Clc1ccc(cc1)Oc2ccc(c(Cl)c2)C4(Cn3ncnc3)OCC(C)O4                                               :     18.7199:     35.4000:     25.2435:     10.1565:     25.1422:     NO      : 178
-:O=C4C=1CCCCC=1C(=O)N4c2cc3c(cc2F)OCC(=O)N3CC#C                                                :     21.4514:     35.5000:     28.8897:      6.6103:     26.2281:     NO      : 179
-:O=C(OCCCCC)COc1cc(c(F)cc1Cl)N3C(=O)C=2CCCCC=2C3=O                                             :     23.0888:     36.3400:     31.0755:      5.2645:     21.2050:     NO      : 180
-:CN(C)P(F)(=O)N(C)C                                                                            :      5.6726:      5.6200:      7.8271:     -2.2071:      3.0848:     YES     : 181
-:Clc1ccc(C[C@@H](Cl)C(=O)OC)cc1                                                                :     13.1975:     13.5700:     17.8718:     -4.3018:      0.0789:     YES     : 187
-:CNC(=O)N(C)c1nc2ccccc2s1                                                                      :     13.3136:     16.3400:     18.0269:     -1.6869:      8.0863:     YES     : 193
-:Clc2ccc(Cl)cc2c1ccc(Cl)cc1                                                                    :     14.9683:     18.1900:     20.2356:     -2.0456:      1.0708:     YES     : 200
-:Clc2ccc(Cl)cc2c1cc(Cl)ccc1Cl                                                                  :     15.9622:     19.4800:     21.5624:     -2.0824:      1.0781:     YES     : 207
-:O=C1NCCN1C(=O)NCC(C)C                                                                         :     14.3845:     19.2400:     19.4563:     -0.2163:      7.0991:     YES     : 208
-:O=S(C)(=O)c1cc(c(c(c1)[N+]([O-])=O)N(CCC)CCC)[N+]([O-])=O                                     :     20.8162:     30.9200:     28.0419:      2.8781:      4.1677:     YES     : 210
-:Clc1cccc(c1Cl)c2cncc2C#N                                                                      :     18.5332:     32.3700:     24.9944:      7.3756:      5.1178:     YES     : 212
-:Cc1cc(OP(=S)(OCC)OCC)nc(n1)N(C)C                                                              :     15.5929:     20.5900:     21.0695:     -0.4795:      5.1455:     YES     : 215
-:CCOP(=S)(OCC)SCS(=O)(=O)CC                                                                    :     17.0517:     23.1500:     23.0168:      0.1332:      2.1075:     YES     : 227
-:FC(F)(F)c1cccc(c1)N2CC(CCl)C(Cl)C2=O                                                          :     13.4691:     24.3100:     18.2344:      6.0756:     15.1287:     YES     : 231
-:ClC(Cl)C(c1ccc(CC)cc1)c2ccc(cc2)CC                                                            :     21.0239:     24.8100:     28.3191:     -3.5091:      2.1172:     YES     : 233
-:O=S(=O)(CCSP(=S)(OCC)OCC)CC                                                                   :     18.3112:     26.1600:     24.6980:      1.4620:      5.1107:     YES     : 238
-:Cc1cc(ccc1S(=O)C)OP(=S)(OC)OC                                                                 :     19.3974:     28.0600:     26.1479:      1.9121:      4.1140:     YES     : 245
-:O=C(O)COc1nc(F)c(Cl)c(N)c1Cl                                                                  :     15.5342:     28.4500:     20.9910:      7.4590:      5.1111:     YES     : 247
-:O=C1C(=NN=C(C)N1N)c2ccccc2                                                                    :     17.8807:     28.6300:     24.1233:      4.5067:     10.1478:     YES     : 248
-:Clc2c(C(=O)NCc1ccc(cc1)C(C)(C)C)n(C)nc2CC                                                     :     19.6221:     29.3200:     26.4479:      2.8721:      7.1718:     YES     : 251
-:[O-][N+](=O)c1cc2c(c(c1C)[N+]([O-])=O)C(C)(C)CC2(C)C                                          :     15.9309:     19.4600:     21.5206:     -2.0606:      5.1480:     YES     : 253
-:ClCC(=O)N(CC=C)CC=C                                                                           :      5.7214:      8.7800:      7.8922:      0.8878:      4.0824:     YES     : 259
-:ClC(Cl)(Cl)c1nc(OCC)sn1                                                                       :      8.2017:     10.4200:     11.2032:     -0.7832:      8.0790:     YES     : 260
-:CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n2cncn2                                                          :     17.9161:     22.2200:     24.1706:     -1.9506:      8.1213:     YES     : 272
-:CN(C)C(=O)SCCCCOc1ccccc1                                                                      :     18.1790:     23.7900:     24.5215:     -0.7315:      2.0939:     YES     : 276
-:CC(C)(C)c1ccc(OCC(C)OS(=O)OCCCl)cc1                                                           :     16.6414:     25.6000:     22.4691:      3.1309:      7.1185:     YES     : 279
-:Clc1ccc(cc1)C(C(Cl)Cl)c2ccc(Cl)cc2                                                            :     18.7514:     26.5900:     25.2856:      1.3044:      1.1086:     YES     : 282
-:CSc1ccc(OP(=S)(OCC)SCCC)cc1                                                                   :     19.3135:     26.8700:     26.0359:      0.8341:      3.1155:     YES     : 283
-:Clc1ccc(c(Cl)c1)[C@]3(Cn2ncnc2)OC[C@@H](CC)O3                                                 :     14.1873:     26.8100:     19.1932:      7.6168:     19.1113:     NO      : 284
-:O=S(C)c1ccc(OP(=S)(OCC)OCC)cc1                                                                :     19.4517:     27.9400:     26.2204:      1.7196:      1.1211:     YES     : 286
-:CCCN(CCC)C(=O)SCC                                                                             :      9.8286:      8.5400:     13.3749:     -4.8349:      2.0777:     YES     : 295
-:N#Cc1c(Cl)cccc1Cl                                                                             :     11.9833:      9.7500:     16.2511:     -6.5011:      1.0784:     YES     : 296
-:Clc1cc(NC(=O)N(C)OC)ccc1Br                                                                    :     18.1005:     24.3700:     24.4167:     -0.0467:      3.0873:     YES     : 314
-:Clc2ccccc2C(c1ccc(Cl)cc1)C(Cl)(Cl)Cl                                                          :     18.5333:     25.5600:     24.9944:      0.5656:      3.1007:     YES     : 317
-:CCOP(=S)(OCC)Oc1ncn(n1)c2ccccc2                                                               :     16.8444:     28.2300:     22.7400:      5.4900:      6.1423:     YES     : 319
-:S=P(OCC)(Oc1ccc(cc1)[N+]([O-])=O)c2ccccc2                                                     :     19.3307:     30.0600:     26.0589:      4.0011:      5.1228:     YES     : 322
-:CN(C)C2=NC(=O)N(C1CCCCC1)C(=O)N2C                                                             :     18.1091:     30.1400:     24.4282:      5.7118:     11.1462:     YES     : 323
-:c1cc(ccc1)c2ccccc2                                                                            :     13.2038:      9.0000:     17.8803:     -8.8803:      0.0636:     YES     : 325
-:Cl[C@@H]1[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@H](Cl)[C@@H]1Cl                                       :     15.1684:     17.4800:     20.5028:     -3.0228:      4.0991:     YES     : 327
-:ClC2=C(Cl)C3(Cl)C1C=CC(Cl)C1C2(Cl)C3(Cl)Cl                                                    :      9.4629:     18.4900:     12.8866:      5.6034:     19.1313:     NO      : 330
-:COP(=S)(OC)SCC(=O)N(C)C=O                                                                     :     16.7982:     21.4200:     22.6784:     -1.2584:      0.1173:     YES     : 332
-:Cc2ccc(/N=C/N(C)/C=N/c1ccc(C)cc1C)c(C)c2                                                      :     16.5533:     30.2900:     22.3514:      7.9386:     29.1076:     NO      : 341
-:CCC\C(=N\OCC)C=1C(=O)CC(CC=1O)C2CCCSC2                                                        :     17.2726:     33.0500:     23.3116:      9.7384:     25.1470:     NO      : 343
-:Clc1c(OC)c(Cl)c(Cl)c(Cl)c1Cl                                                                  :     13.8662:     15.1900:     18.7646:     -3.5746:      0.0777:     YES     : 345
-:n1c3ccccc3nc1c2ccco2                                                                          :     11.8653:     22.1000:     16.0935:      6.0065:     12.0752:     YES     : 357
-:O=C(c1ccc(Br)cc1)c2ccc(Br)cc2                                                                 :     16.9236:     25.3000:     22.8457:      2.4543:     12.0772:     YES     : 359
-:CC1CS\C(=N/P(=O)(OCC)OCC)S1                                                                   :     12.9063:     25.2900:     17.4831:      7.8069:     18.0901:     NO      : 360
-:Cc1cc(ccc1S(=O)(C)=O)OP(=S)(OC)OC                                                             :     20.5367:     28.5500:     27.6687:      0.8813:      4.1244:     YES     : 365
-:BrC2CC(Cn1cncn1)(OC2)c3ccc(Cl)cc3Cl                                                           :     11.4805:     29.9000:     15.5799:     14.3201:     19.1218:     NO      : 367
#:Clc1nc(NCC)nc(NCC)n1                                                                          :     11.6448:     17.8500:     15.7992:      2.0508:      5.0964:     YES     : 2
#:COP(=S)(NCC)OC(\C)=C/C(=O)OC(C)C                                                              :     12.9589:     17.9700:     17.5534:      0.4166:     16.1173:     NO      : 3
#:Clc1cc(Cl)ccc1OP(=S)(OCC)OCC                                                                  :     17.8592:     18.8000:     24.0947:     -5.2947:      3.0952:     YES     : 4
#:Clc2nc(NC1CC1)nc(NC(C)C)n2                                                                    :     17.6914:     20.1800:     23.8707:     -3.6907:     11.1272:     YES     : 6
#:O=C2c1ccccc1C(=O)c3ccccc23                                                                    :     17.0662:     21.4900:     23.0361:     -1.5461:      6.0905:     YES     : 10
#:ClC(Cl)C(=O)N(CC=C)CC=C                                                                       :      8.5537:      9.7400:     11.6730:     -1.9330:      3.0976:     YES     : 13
#:CSc1nc(NC(C)C)nc(NC(C)C)n1                                                                    :     14.4795:     20.1300:     19.5832:      0.5468:      6.1313:     YES     : 19
#:CCSCSP(=S)(OCC)OCC                                                                            :     13.7029:     15.4600:     18.5466:     -3.0866:      5.0769:     YES     : 21
#:Nc1nc(NC(C)C)nc(Cl)n1                                                                         :      9.3531:     16.7600:     12.7400:      4.0200:      5.0986:     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                         :     13.2849:     23.2900:     17.9886:      5.3014:     23.1126:     NO      : 30
#:O=C(OCC)C(SP(=S)(OC)OC)c1ccccc1                                                               :     20.4615:     23.3000:     27.5683:     -4.2683:      3.1212:     YES     : 31
#:Clc1cc(Cl)ccc1OP(=S)(OCC)SCCC                                                                 :     20.8284:     24.0400:     28.0581:     -4.0181:      3.1082:     YES     : 33
#:Clc1cc(cc(Cl)c1)N2C(=O)C3(C)CC3(C)C2=O                                                        :     14.6948:     24.3600:     19.8706:      4.4894:     18.1099:     NO      : 36
#:O=C1SC(=NN1CSP(=S)(OC)OC)OC                                                                   :     16.6057:     24.4900:     22.4214:      2.0686:     14.1141:     YES     : 37
#:Clc2cc(Cl)ccc2Oc1ccc(OC(C)C(=O)OC)cc1                                                         :     21.7767:     28.0800:     29.3240:     -1.2440:      3.1323:     YES     : 43
#:Cl\C(Cl)=C/[C@@H]3[C@@H](C(=O)OCc2cccc(Oc1ccccc1)c2)C3(C)C                                    :     16.9515:     31.6800:     22.8830:      8.7970:     22.1631:     NO      : 54
#:Cl\C=C(\Cl)CSC(=O)N(C(C)C)C(C)C                                                               :      8.6160:     15.2900:     11.7561:      3.5339:     16.0997:     NO      : 64
#:Clc1cc(NC(=O)OC(C)C)ccc1                                                                      :     16.8110:     15.4900:     22.6954:     -7.2054:      0.0868:     YES     : 66
#:CC(C)(C)SCSP(=S)(OCC)OCC                                                                      :     14.7522:     16.8300:     19.9471:     -3.1171:      4.1045:     YES     : 69
#:Clc1nc(NC(C)C)nc(NC(C)C)n1                                                                    :     15.4123:     17.6700:     20.8284:     -3.1584:      3.1341:     YES     : 71
#:S=P(Oc1ccc(cc1)C#N)(OC)OC                                                                     :     16.2894:     18.7300:     21.9991:     -3.2691:      7.1137:     YES     : 74
#:Clc1cc(Cl)c(Cl)nc1OP(=S)(OC)OC                                                                :     16.3705:     19.3800:     22.1075:     -2.7275:      6.0989:     YES     : 75
#:ClCC(=O)N(CCOC)c1c(C)cccc1C                                                                   :     14.5097:     19.8000:     19.6236:      0.1764:      1.0945:     YES     : 77
#:ClCC(=O)N(COC)c1c(cccc1CC)CC                                                                  :     17.5120:     20.0300:     23.6312:     -3.6012:      1.1121:     YES     : 78
#:CCCOP(=S)(OP(=S)(OCCC)OCCC)OCCC                                                               :     20.3873:     20.6200:     27.4693:     -6.8493:      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                :     13.4126:     21.6300:     18.1590:      3.4710:     28.1265:     NO      : 83
#:Clc1cc(ccc1OP(=O)(NC)OC)C(C)(C)C                                                              :     20.8186:     22.9300:     28.0451:     -5.1151:      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                          :     14.4256:     23.5500:     19.5112:      4.0388:     23.1145:     NO      : 91
#:O=P(OC)(OC)OC(\C)=C\C(=O)OC(C)c1ccccc1                                                        :     16.8555:     23.9400:     22.7549:      1.1851:     18.1247:     NO      : 94
#:Clc1cc(C(=C\Cl)\OP(=O)(OOC)OOC)c(Cl)cc1Cl                                                     :     19.5669:     24.3600:     26.3742:     -2.0142:     19.1045:     NO      : 96
#:OC(CCCC)(Cn1cncn1)c2ccc(Cl)cc2Cl                                                              :     13.7284:     24.9200:     18.5805:      6.3395:     10.1269:     YES     : 100
#:O[C@H]([C@H](Cc1ccc(Cl)cc1)n2cncn2)C(C)(C)C                                                   :     14.9069:     25.2100:     20.1538:      5.0562:     11.1286:     YES     : 102
#:OC(c1ccc(Cl)cc1)(c2ccc(Cl)cc2)C(=O)OC(C)C                                                     :     19.5204:     25.8500:     26.3122:     -0.4622:      2.1348:     YES     : 105
#:Clc1ccc(cc1Cl)N(C(=O)c2ccccc2)[C@@H](C)C(=O)OCC                                               :     22.6505:     29.4000:     30.4905:     -1.0905:      2.1685:     YES     : 118
#:COP(=S)(OC)O\C=C(/C)C(=O)OC                                                                   :      9.4146:     11.8600:     12.8222:     -0.9622:     12.1090:     YES     : 129
#:Cl/C(Cl)=C(/Cl)CSC(=O)N(C(C)C)C(C)C                                                           :     10.8405:     17.1200:     14.7256:      2.3944:     18.0967:     NO      : 135
#:CSc1nc(NCC)nc(NC(C)C)n1                                                                       :     12.2812:     20.1100:     16.6488:      3.4612:      7.1082:     YES     : 143
#:O=[N+]([O-])c1ccc(cc1Cl)OP(=S)(OC)OC                                                          :     18.9948:     22.8600:     25.6105:     -2.7505:      1.1142:     YES     : 153
#:O=C2CC(OC(=O)C1C(/C=C(\C)C)C1(C)C)C(C)=C2CC#C                                                 :     11.5089:     23.1100:     15.6178:      7.4922:     25.1738:     NO      : 154
#:CCOP(=S)(OCC)SCC(=O)N(C)C(=O)OCC                                                              :     18.3543:     23.4600:     24.7555:     -1.2955:      0.1460:     YES     : 156
#:FC(F)C(F)(F)OCC(Cn1cncn1)c2ccc(Cl)cc2Cl                                                       :     10.5304:     23.3500:     14.3117:      9.0383:     13.1824:     YES     : 157
#:Clc2cccc(F)c2CN(CC)c1c(cc(cc1[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O                               :     17.5296:     24.1000:     23.6546:      0.4454:      6.2329:     YES     : 158
#:CC(C)(C)C(O)C(Oc1ccc(Cl)cc1)n2cncn2                                                           :     16.5452:     24.2200:     22.3407:      1.8793:      9.1219:     YES     : 159
#:C[Si](Cn1cncn1)(c2ccc(F)cc2)c3ccc(F)cc3                                                       :     10.2937:     26.1900:     13.9956:     12.1944:     16.1560:     NO      : 163
#:CC(C)(C)c1ccc(cc1)CCOc3ncnc2ccccc23                                                           :     17.5740:     28.9700:     23.7140:      5.2560:      9.1352:     YES     : 167
#:CC(C)(C)N2N=CC(SCc1ccc(cc1)C(C)(C)C)=C(Cl)C2=O                                                :     20.4190:     31.8600:     27.5116:      4.3484:     15.1625:     YES     : 174
#:Clc2cc(ccc2Oc1cc(C(=O)OCC(=O)OCC)c(cc1)[N+]([O-])=O)C(F)(F)F                                  :     23.0668:     32.0100:     31.0462:      0.9638:      6.2174:     YES     : 175
#:CC(C)COP(=O)(OCC(C)C)OCC(C)C                                                                  :      9.8035:     11.6500:     13.3413:     -1.6913:      1.1176:     YES     : 184
#:Nc1c(Cl)c(C)cc(Cl)c1Cl                                                                        :     12.1672:     14.2200:     16.4966:     -2.2766:      1.0618:     YES     : 189
#:COc1nc(NCC)nc(NCC)n1                                                                          :     12.4761:     16.6900:     16.9089:     -0.2189:      6.0976:     YES     : 194
#:COc1nc(NCC)nc(NC(C)C)n1                                                                       :     14.0454:     16.7000:     19.0037:     -2.3037:      5.1121:     YES     : 195
#:Clc1nc(NCC)nc(n1)N(CC)CC                                                                      :     11.4052:     17.5300:     15.4793:      2.0507:      7.1049:     YES     : 197
#:O=[N+]([O-])c1cc(cc(c1)C(=O)OC(C)C)C(=O)OC(C)C                                                :     16.3171:     21.6900:     22.0361:     -0.3461:      1.1551:     YES     : 219
#:CC(C)NP(=O)(OCC)Oc1ccccc1C(=O)OC(C)C                                                          :     18.8631:     22.0400:     25.4348:     -3.3948:      3.1324:     YES     : 221
#:Clc1cc(ccc1OP(=S)(OC)OC)[N+]([O-])=O                                                          :     18.7764:     22.4400:     25.3191:     -2.8791:      3.1089:     YES     : 224
#:S=P(N)(Oc1ccccc1C(=O)OC(C)C)OC                                                                :     15.2432:     22.8700:     20.6026:      2.2674:      5.1072:     YES     : 226
#:Clc1cc(Cl)ccc1C(/OP(=O)(OCC)OCC)=C\Br                                                         :     17.7651:     24.6200:     23.9690:      0.6510:     13.1056:     YES     : 232
#:OC(Cn1cncn1)(c2ccccc2F)c3ccc(F)cc3                                                            :     12.3458:     25.3100:     16.7349:      8.5751:     15.1514:     YES     : 236
#:O=C(OCc2cc(Cc1ccccc1)oc2)[C@@H]3[C@H](/C=C(\C)C)C3(C)C                                        :     14.6044:     27.2600:     19.7499:      7.5101:     30.1566:     NO      : 241
#:O=C(OCC#C)[C@@H](C)Oc1ccc(cc1)Oc2ncc(Cl)cc2F                                                  :     18.7237:     27.7400:     25.2486:      2.4914:     11.1385:     YES     : 244
#:[O-][N+](=O)c1ccc(OP(=O)(OC)OC)cc1                                                            :     17.6063:     19.8300:     23.7570:     -3.9270:      0.1052:     YES     : 256
#:COc1nc(NCC)nc(N[C@H](C)CC)n1                                                                  :     14.3150:     18.3600:     19.3637:     -1.0037:      5.1255:     YES     : 263
#:O=C(Oc1cc(C)c(c(C)c1)N(C)C)NC                                                                 :     18.0083:     18.8300:     24.2937:     -5.4637:      1.1033:     YES     : 264
#:Cc1cc(ccc1SC)OP(=S)(OC)OC                                                                     :     16.4667:     21.5300:     22.2359:     -0.7059:      4.0991:     YES     : 270
#:[O-][N+](=O)c1ccc(OP(=O)(OCC)OCC)cc1                                                          :     17.9195:     21.5700:     24.1751:     -2.6051:      0.1106:     YES     : 271
#:S=P(Oc1ccc(cc1)[N+]([O-])=O)(OCC)OCC                                                          :     16.2273:     22.3200:     21.9162:      0.4038:      5.0972:     YES     : 273
#:CCN(CC)C(=O)C(C)Oc2cccc1ccccc12                                                               :     15.7307:     24.8400:     21.2534:      3.5866:      5.1025:     YES     : 277
#:CCCCN(CCCC)SN(C)C(=O)Oc1cccc2CC(C)(C)Oc12                                                     :     23.0683:     28.7000:     31.0482:     -2.3482:      9.1705:     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~~:      9.8296:     28.7200:     13.3762:     15.3438:     49.0829:     NO      : 288
#:CCOP(=S)(OCC)OC=1C=CC(=O)N(N=1)c2ccccc2                                                       :     22.0883:     30.1700:     29.7399:      0.4301:      8.1838:     YES     : 291
#:O=P(OC)(OC)OC(/C)=C/C(=O)OC                                                                   :     10.0387:     11.2300:     13.6553:     -2.4253:     17.0932:     NO      : 297
#:CCCSP(=O)(SCCC)OCC                                                                            :     12.9403:     14.4000:     17.5285:     -3.1285:      3.0892:     YES     : 299
#:CSc1nc(NCC)nc(NC(C)(C)C)n1                                                                    :     13.4790:     20.6100:     18.2476:      2.3624:      7.1224:     YES     : 306
#:Clc2cc(OP(=S)(OC)c1ccccc1)c(Cl)cc2Br                                                          :     23.7824:     30.1900:     32.0013:     -1.8113:      3.1290:     YES     : 321
#:CCOP(=S)(OCC)SCN1N=Nc2ccccc2C1=O                                                              :     21.4263:     32.0100:     28.8562:      3.1538:     12.1570:     YES     : 324
#:O=C1C(=NN=C(SC)N1N)C(C)(C)C                                                                   :     14.7670:     20.3300:     19.9669:      0.3631:     12.1485:     YES     : 331
#:O=C2CC(OC(=O)[C@@H]1[C@@H](/C=C(\C)C)C1(C)C)C(C)=C2CC=C                                       :     10.8838:     22.2900:     14.7834:      7.5066:     25.1688:     NO      : 333
#:Clc2ccccc2/C(=C(/Cl)Cl)c1ccc(Cl)cc1                                                           :     17.9702:     22.6400:     24.2428:     -1.6028:     14.0807:     YES     : 334
#:OC(c1ccc(Cl)cc1)(c2ccc(Cl)cc2)C(=O)OCC                                                        :     18.4593:     25.9000:     24.8956:      1.0044:      2.1191:     YES     : 336
#:OC(\C(=C/c1ccc(Cl)cc1Cl)n2cncn2)C(C)(C)C                                                      :     15.0640:     27.0300:     20.3634:      6.6666:     23.1228:     NO      : 338
#:COc1c(cc(c(C)c1[N+]([O-])=O)[N+]([O-])=O)C(C)(C)C                                             :     19.7387:     18.6200:     26.6036:     -7.9836:      2.1365:     YES     : 349
#:CCCN(CCC)C(=O)SCc1ccccc1                                                                      :     14.0796:     19.5100:     19.0494:      0.4606:      3.0889:     YES     : 350
#:Clc1ccc(NC(=O)C(C)(C)CCC)cc1                                                                  :     18.0340:     20.0200:     24.3279:     -4.3079:      1.1001:     YES     : 352
#:ClC2=C(Cl)[C@@]3(Cl)C1C(C(Cl)OC1Cl)[C@]2(Cl)C3(Cl)Cl                                          :      9.8190:     20.5500:     13.3620:      7.1880:     24.1107:     NO      : 353
#:Clc1cc(OP(=S)(CC)OCC)c(Cl)cc1Cl                                                               :     19.0872:     21.1000:     25.7338:     -4.6338:      0.1149:     YES     : 354
#:Clc1c(C(=O)OC)c(Cl)c(Cl)c(C(=O)OC)c1Cl                                                        :     18.6907:     21.2500:     25.2047:     -3.9547:      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                :     15.4664:     23.6200:     20.9006:      2.7194:     24.1217:     NO      : 358
#:Clc2cc(c1cc(Cl)c(Cl)cc1Cl)c(Cl)cc2Cl                                                          :     19.8600:     25.6400:     26.7655:     -1.1255:      2.0974:     YES     : 361
#:OC(C(Cc1ccc(Cl)cc1Cl)n2cncn2)C(C)(C)C                                                         :     13.1551:     25.9500:     17.8153:      8.1347:     13.1274:     YES     : 362
#:O=P(Oc1ccccc1)(Oc2ccccc2)Oc3ccccc3                                                            :     21.6379:     28.6500:     29.1388:     -0.4888:      8.1222:     YES     : 366
