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=  -1.54460 c1=   1.14630
InvTraining set: c0=  -8.49798 c1=   1.48796
Calibration set: c0=   6.38256 c1=   0.74285

Slope and intesept calculated with training set give the model:

Endpoint =  -1.5446003 ( 0.2466700) +    1.1463029 ( 0.0104164) * 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          =    0.4427
r02         =    0.3352
rr02        =    0.3364
(r2-r02)/r2 =    0.2429 should be < 0.1 [1]
(r2-rr02)/r2=    0.2401 should be < 0.1 [1]
k           =    1.0121 should be 0.85 <  k < 1.15 [1]
kk          =    0.9583 should be 0.85 < kk < 1.15 [1]
Rm2(test)   =    0.2975 should be > 0.5 [2]

n           =      90
r2          =    0.4427
r02         =    0.3364
rr02        =    0.3352
(r2-r02)/r2 =    0.2401 should be < 0.1 [1]
(r2-rr02)/r2=    0.2429 should be < 0.1 [1]
k           =    0.9583 should be 0.85 <  k < 1.15 [1]
kk          =    1.0121 should be 0.85 < kk < 1.15 [1]
R*m2(test)  =    0.2984 should be > 0.5 [2]

Average Rm2 = 0.2980 should be larger 0.5 [3]
Delta Rm2 = 0.0008 should be lower 0.2 [3]
$$$
        :  n :  R2   :  CCC  :  IIC  :  CII  :  Q2   : 5-fold:  Q2F1 :  Q2F2 :  Q2F3 : <Rm2> :  RMSE  :    MAE :  F     
       A:  92: 0.6036: 0.7528: 0.6818: 0.7739: 0.5857: 0.5842:       :       :       :       :    4.40:    3.16:      137
       P:  87: 0.6871: 0.7508: 0.7539: 0.8071: 0.6738: 0.6663:       :       :       :       :    4.13:    3.22:      187
       C:  90: 0.4427: 0.6599: 0.5427: 0.7288: 0.4152: 0.4044: 0.3077: 0.2960: 0.6609: 0.2980:    4.07:    3.18:       70

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                                                                 :     18.7185:     17.9200:     19.9125:     -1.9925:      1.1620:     YES     : 1
+:Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@@H]1Cl                                        :     14.7818:     20.3100:     15.3999:      4.9101:      4.1010:     YES     : 7
+:CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC                                                              :     20.7498:     21.5400:     22.2410:     -0.7010:      1.1484:     YES     : 11
+:CCOP(=S)(OCC)SCCl                                                                             :     15.0245:     10.5300:     15.6780:     -5.1480:      1.0755:     YES     : 14
+:c1ccccc1Nc2ccccc2                                                                             :     17.2565:     14.5500:     18.2365:     -3.6865:      3.0657:     YES     : 17
+:[O-][N+](=O)c1cc(cc([N+]([O-])=O)c1N(CC(=C)C)CC)C(F)(F)F                                      :     18.1030:     15.0000:     19.2069:     -4.2069:      4.2075:     YES     : 20
+:Clc2ccccc2CN1OCC(C)(C)C1=O                                                                    :     17.7424:     17.0000:     18.7935:     -1.7935:      7.1135:     YES     : 24
+:Cc1cc(OP(=S)(OCC)OCC)nc(n1)C(C)C                                                              :     17.9168:     17.1400:     18.9935:     -1.8535:      3.1566:     YES     : 25
+:Clc1ccc(NC(=O)N(C)OC)cc1Cl                                                                    :     23.2409:     22.4400:     25.0965:     -2.6565:      0.0945:     YES     : 27
+:O=C2OC(=NN2c1cc(OC(C)C)c(Cl)cc1Cl)C(C)(C)C                                                    :     23.6431:     25.0600:     25.5575:     -0.4975:     11.1613:     YES     : 38
+:O=C(Nc1ccccc1)c2ccccc2I                                                                       :     20.7362:     29.1400:     22.2254:      6.9146:      4.0944:     YES     : 46
+:OC(Cn1cncn1)(CCc2ccc(Cl)cc2)C(C)(C)C                                                          :     26.3488:     29.5100:     28.6592:      0.8508:      6.1671:     YES     : 49
+:CC=1OCCS(=O)(=O)C=1C(=O)Nc2ccccc2                                                             :     23.6682:     31.0000:     25.5863:      5.4137:      9.1400:     YES     : 52
+:Cl\C(Cl)=C/C3C(C(=O)OC(C#N)c2cccc(Oc1ccccc1)c2)C3(C)C                                         :     16.3666:     33.1900:     17.2165:     15.9735:     17.2684:     NO      : 55
+:CC(C)CN(CC(C)C)C(=O)SCC                                                                       :     14.2504:      9.4900:     14.7906:     -5.3006:      1.1108:     YES     : 57
+:ClC(Cl)(Cl)c1cccc(Cl)n1                                                                       :     14.0873:     10.8900:     14.6037:     -3.7137:      2.0636:     YES     : 59
+:Clc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl                                                                  :     17.7081:     14.6900:     18.7543:     -4.0643:      0.0616:     YES     : 62
+:S=P(SC1OCCOC1SP(=S)(OCC)OCC)(OCC)OCC                                                          :     24.3996:     17.5100:     26.4247:     -8.9147:     12.1668:     YES     : 70
+:Clc1cc(cc(Cl)c1N)[N+]([O-])=O                                                                 :     18.1145:     17.8900:     19.2201:     -1.3301:      2.0827:     YES     : 72
+:CC(C)OC(=O)\C=C(/C)\C=C\C[C@@H](C)CCCC(C)(C)OC                                                :     13.8331:     21.7100:     14.3123:      7.3977:     17.2257:     NO      : 85
+:CN(C)S(=O)(=O)N(SC(Cl)(Cl)F)c1ccccc1                                                          :     20.9057:     21.6800:     22.4196:     -0.7396:      6.1169:     YES     : 87
+:CS(=O)(=O)Oc1cc2c(cc1)OC(OCC)C2(C)C                                                           :     19.9301:     21.8400:     21.3013:      0.5387:      3.1523:     YES     : 88
+:Clc2cc(Cl)ccc2Oc1ccc(cc1)[N+]([O-])=O                                                         :     23.4110:     26.1200:     25.2915:      0.8285:      2.0986:     YES     : 106
+:CSc1cc(Cl)c(cc1Cl)OP(=O)(OCC)OCC                                                              :     24.4829:     26.5200:     26.5202:     -0.0002:      4.1064:     YES     : 108
+:Fc1ccc(cc1Cl)N(C(=O)c2ccccc2)[C@@H](C)C(=O)OC(C)C                                             :     25.1176:     26.7000:     27.2478:     -0.5478:      4.1889:     YES     : 110
+:Clc1ccc(SCSP(=S)(OCC)OCC)cc1                                                                  :     24.5476:     27.1900:     26.5944:      0.5956:      3.1059:     YES     : 112
+:O=S(=O)(Cc1ccc(Cl)cc1)c2ccc(Cl)cc2                                                            :     27.7580:     28.8800:     30.2744:     -1.3944:      3.1015:     YES     : 115
+:CCOP(=S)(OCC)SCN1c2ccc(Cl)cc2OC1=O                                                            :     23.1533:     31.2200:     24.9961:      6.2239:      8.1492:     YES     : 120
+:OC(c1ccccc1Cl)(c2cncnc2)c3ccc(Cl)cc3                                                          :     29.6542:     31.6500:     32.4481:     -0.7981:      1.1685:     YES     : 122
+:O=C(N(CCOc1c(Cl)cc(Cl)cc1Cl)C(C)C)n2ccnc2                                                     :     28.4794:     33.0700:     31.1014:      1.9686:      5.1520:     YES     : 123
+:CCOP(=S)(OCC)Oc1ccc2c(c1)OC(=O)C(Cl)=C2C                                                      :     26.1867:     33.2200:     28.4733:      4.7467:      5.1577:     YES     : 124
+:COP(=O)(OC)O\C=C(\Cl)Cl                                                                       :      8.5332:      7.8000:      8.2370:     -0.4370:     10.0990:     YES     : 126
+:O=C(SCCC)N(CCC)CCC                                                                            :     15.6873:      9.8200:     16.4378:     -6.6178:      0.0960:     YES     : 127
+:Nc1cc(Cl)cc(Cl)c1                                                                             :     14.4563:     11.2000:     15.0267:     -3.8267:      0.0540:     YES     : 128
+:Oc2ccccc2c1ccccc1                                                                             :     15.5926:     12.4700:     16.3292:     -3.8592:      2.0522:     YES     : 130
+:O=C1NC(=O)[C@@H]2CC=CC[C@H]12                                                                 :     15.3139:     13.3900:     16.0098:     -2.6198:      8.1087:     YES     : 131
+:O=C(Oc1ccccc1C(C)CC)NC                                                                        :     16.2129:     14.6000:     17.0403:     -2.4403:      0.0834:     YES     : 132
+:Cc2cc(C)nc(Nc1ccccc1)n2                                                                       :     16.3677:     17.2800:     17.2177:      0.0623:      5.1057:     YES     : 136
+:CC(C)OP(=O)(SCc1ccccc1)OC(C)C                                                                 :     20.5196:     18.4400:     21.9771:     -3.5371:      2.1176:     YES     : 137
+:Cl[C@@H]1[C@H](Cl)[C@H](Cl)[C@H](Cl)[C@@H](Cl)[C@H]1Cl                                        :     14.7818:     20.7800:     15.3999:      5.3801:      4.1010:     YES     : 146
+:Clc2ccc(OS(=O)(=O)c1ccccc1)cc2                                                                :     24.3092:     22.5400:     26.3211:     -3.7811:      4.0980:     YES     : 151
+:Fc3ccc(NC(=O)c2cccnc2Oc1cccc(c1)C(F)(F)F)c(F)c3                                               :     26.6790:     28.4500:     29.0376:     -0.5876:      9.2424:     YES     : 166
+:CCC\C(=N\OCC)C1=C(O)CC(CC(C)SCC)CC1=O                                                         :     17.0047:     29.6300:     17.9479:     11.6821:     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                           :     22.3015:     33.3500:     24.0196:      9.3304:     16.2809:     NO      : 177
+:O=S(CCSP(=S)(OCC)OCC)CC                                                                       :     18.4487:      8.4100:     19.6032:    -11.1932:      2.1083:     YES     : 182
+:Clc1cc(Cl)c(Cl)c(Cl)c1Cl                                                                      :     16.7970:     11.1100:     17.7098:     -6.5998:      0.0535:     YES     : 183
+:Cc1cc(OC(=O)NC)cc(C)c1Br                                                                      :     16.9887:     13.2500:     17.9296:     -4.6796:      3.0849:     YES     : 186
+:S=P(Oc1cnccn1)(OCC)OCC                                                                        :     17.8583:     14.0400:     18.9264:     -4.8864:      7.0945:     YES     : 188
+:COP1(=S)Oc2ccccc2CO1                                                                          :     16.8545:     16.1400:     17.7757:     -1.6357:     10.0674:     YES     : 192
+:CN(C)C(=O)NC1CCCCCCC1                                                                         :     16.7842:     17.9500:     17.6951:      0.2549:      2.1191:     YES     : 198
+:Nc1nc(NC(C)CC)nc(Cl)n1                                                                        :     16.9762:     18.3200:     17.9153:      0.4047:      2.1307:     YES     : 201
+:Clc1c(N)cc(Cl)c(Cl)c1Cl                                                                       :     20.8500:     18.5500:     22.3558:     -3.8058:      0.0629:     YES     : 202
+:Cc1cc(ccc1S(=O)(C)=O)OP(=O)(NC(C)C)OCC                                                        :     28.5049:     31.3400:     31.1306:      0.2094:      5.1420:     YES     : 211
+:Clc4ccc(N1C(=O)c3cc(F)ccc3N=C1n2cncn2)c(Cl)c4                                                 :     27.9464:     32.6200:     30.4904:      2.1296:     22.2099:     NO      : 213
+:Clc3ccc(CCC(Cn1cncn1)(C#N)c2ccccc2)cc3                                                        :     33.2960:     34.0200:     36.6227:     -2.6027:      6.2464:     YES     : 214
+:Oc1ccc(CC(C)NC)cc1                                                                            :     19.2343:     21.0100:     20.5037:      0.5063:      0.0633:     YES     : 216
+:CC(C)(C)C1=NN=C(SC)N(/N=C/C(C)C)C1=O                                                          :     18.6494:     21.0600:     19.8333:      1.2267:     23.1495:     NO      : 217
+:Cc3cc(C)nn3c1nc2ccccc2n1                                                                      :     18.0066:     21.7300:     19.0965:      2.6335:      9.1168:     YES     : 220
+:Clc1cc(C)c(OCC(=O)OCCOCCCC)cc1                                                                :     22.3450:     22.6100:     24.0696:     -1.4596:      0.1304:     YES     : 225
+:OC(C)(c1ccc(Cl)cc1)c2ccc(Cl)cc2                                                               :     20.6530:     23.2900:     22.1300:      1.1600:      0.0985:     YES     : 228
+:CCCCSP(=O)(SCCCC)SCCCC                                                                        :     21.8148:     24.0800:     23.4618:      0.6182:      1.1348:     YES     : 230
+:CCOP(=S)(OCC)N2C(=O)c1ccccc1C2=O                                                              :     21.7234:     24.8200:     23.3570:      1.4630:      7.1214:     YES     : 234
+:Clc1ccc(cc1)C2SC(=O)N(C2C)C(=O)NC3CCCCC3                                                      :     23.9109:     26.4800:     25.8646:      0.6154:      9.1783:     YES     : 239
+:Clc2ccc(c1cc(Cl)c(Cl)cc1Cl)c(Cl)c2Cl                                                          :     24.2051:     26.8400:     26.2018:      0.6382:      2.0982:     YES     : 240
+:FC(F)(F)c1cc(ccc1)C(c2ccccc2)(c3ccccc3)n4cncn4                                                :     27.7790:     28.3900:     30.2986:     -1.9086:     14.2392:     NO      : 246
+:Clc1c(cc(Cl)c(Cl)c1Cl)c2cc(Cl)c(Cl)cc2Cl                                                      :     27.0707:     29.0500:     29.4866:     -0.4366:      2.1124:     YES     : 249
+:O=C1C=3CCCC=3NC(=O)N1C2CCCCC2                                                                 :     21.4779:     29.7000:     23.0756:      6.6244:     15.1705:     NO      : 252
+:O=[N+]([O-])c1c(C)c(C)c(C)c(c1C(C)(C)C)[N+]([O-])=O                                           :     21.1562:     20.4000:     22.7069:     -2.3069:      0.1324:     YES     : 257
+:ClC3=C(Cl)[C@@]4(Cl)[C@@H]2[C@@H]([C@@H]1C[C@H]2C=C1)[C@]3(Cl)C4(Cl)Cl                        :     14.4331:     19.6700:     15.0001:      4.6699:     30.1335:     NO      : 265
+:O=C1N(C(=O)OC1(C)C=C)c2cc(Cl)cc(Cl)c2                                                         :     21.2973:     20.2900:     22.8686:     -2.5786:      2.1768:     YES     : 267
+:Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@@H](Cl)[C@@H](Cl)[C@H]1Cl                                       :     14.3029:     21.1600:     14.8508:      6.3092:      4.0991:     YES     : 269
+:[O-][N+](=O)c1c(C)c(C)cc([N+]([O-])=O)c1NC(CC)CC                                              :     20.6103:     22.5900:     22.0810:      0.5090:      2.1265:     YES     : 274
+:O=C(Nc1ccccc1)C=2SCCOC=2C                                                                     :     21.7603:     26.2300:     23.3993:      2.8307:     10.1054:     YES     : 281
+:COP(=S)(OC)SCN2C(=O)c1ccccc1C2=O                                                              :     23.7536:     30.4600:     25.6842:      4.7758:      8.1229:     YES     : 292
+:O=C(OCC)c1cn2nc(cc2nc1C)OP(=S)(OCC)OCC                                                        :     27.2066:     31.6000:     29.6424:      1.9576:      5.1710:     YES     : 293
+:ClC1=C(OP(=O)(OC)OC)[C@H]2CC=C[C@@H]12                                                        :     14.4230:     13.7800:     14.9886:     -1.2086:      7.1435:     YES     : 298
+:CCCN(CC1CC1)c2c(cc(cc2[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O                                      :     22.8333:     17.3600:     24.6293:     -7.2693:      5.2522:     YES     : 303
+:Clc1ccc(NC(=O)CC)cc1Cl                                                                        :     22.3523:     22.6800:     24.0780:     -1.3980:      0.0756:     YES     : 310
+:ClCC(=O)N(COCCCC)c1c(cccc1CC)CC                                                               :     24.1310:     23.8200:     26.1168:     -2.2968:      1.1322:     YES     : 313
+:Clc2ccccc2C(C(Cl)Cl)c1ccc(Cl)cc1                                                              :     23.9494:     24.9400:     25.9087:     -0.9687:      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              :     12.4143:     25.1500:     12.6860:     12.4640:     30.1426:     NO      : 316
+:Fc1ccc(cc1Cl)N(C(=O)c2ccccc2)[C@@H](C)C(=O)OC                                                 :     23.5892:     25.9000:     25.4957:      0.4043:      3.1791:     YES     : 318
+:S=P(OCC)(Oc1ccc(C#N)cc1)c2ccccc2                                                              :     24.0086:     28.4300:     25.9765:      2.4535:      4.1786:     YES     : 320
+:O=C(SCC)N1CCCCCC1                                                                             :     15.9381:     11.9200:     16.7253:     -4.8053:      0.1385:     YES     : 326
+:[O-][N+](=O)c1ccc(cc1)Oc2ccc(cc2[N+]([O-])=O)C(F)(F)F                                         :     24.1119:     26.5900:     26.0950:      0.4950:      3.1864:     YES     : 337
+:N#Cc3cncc3c1cccc2OC(F)(F)Oc12                                                                 :     24.2377:     28.9300:     26.2392:      2.6908:     10.1899:     YES     : 340
+:Clc1ccc(cc1)[C@H](C(C)C)C(=O)O[C@H](C#N)c3cccc(Oc2ccccc2)c3                                   :     31.4256:     34.6500:     34.4786:      0.1714:      4.2809:     YES     : 344
+:CC(C)(C)C(=O)N(Cc1ccccc1)C(C)C                                                                :     17.0387:     15.3000:     17.9869:     -2.6869:      2.1123:     YES     : 346
+:Clc2cc(Cl)ccc2c1ccc(Cl)cc1                                                                    :     19.6712:     18.1500:     21.0045:     -2.8545:      1.0708:     YES     : 348
+:Cc1csc(C)c1N(C(C)COC)C(=O)CCl                                                                 :     19.0510:     19.5500:     20.2936:     -0.7436:      8.1266:     YES     : 351
+:O=P(N(C)C)(N(C)C)n1nc(nc1N)c2ccccc2                                                           :     22.0061:     27.0200:     23.6811:      3.3389:     10.1717:     YES     : 363
+:Cc1cc(ccc1S(=O)C)OP(=O)(NC(C)C)OCC                                                            :     27.5451:     31.0300:     30.0305:      0.9995:      5.1316:     YES     : 368
-:CC(C)OC(=O)Nc1ccccc1                                                                          :     15.0014:     11.3600:     15.6516:     -4.2916:      1.0830:     YES     : 15
-:CCN(C(=O)SCC)C1CCCCC1                                                                         :     17.1983:     13.5600:     18.1698:     -4.6098:      3.1094:     YES     : 16
-:CCOP(=S)(OCC)Oc1cnc2ccccc2n1                                                                  :     23.7939:     23.1000:     25.7304:     -2.6304:      2.1221:     YES     : 29
-:S=P(SCSP(=S)(OCC)OCC)(OCC)OCC                                                                 :     20.0495:     26.6900:     21.4382:      5.2518:      6.1334:     YES     : 41
-:COc1ccc(cc1)C(c2ccc(OC)cc2)C(Cl)(Cl)Cl                                                        :     25.3672:     29.3800:     27.5339:      1.8461:      2.1391:     YES     : 48
-:FC(F)(F)c1cc(ccc1)N2N=CC(NC)=C(Cl)C2=O                                                        :     21.6363:     29.9900:     23.2571:      6.7329:     16.1545:     NO      : 50
-:O=C(SCCC)N(CCCC)CC                                                                            :     15.6873:     10.1800:     16.4378:     -6.2578:      0.0960:     YES     : 58
-:COc1cc(Cl)c(cc1Cl)OC                                                                          :     17.3764:     11.8500:     18.3741:     -6.5241:      2.0584:     YES     : 60
-:Clc1c([N+]([O-])=O)c(Cl)c(Cl)cc1Cl                                                            :     16.7233:     13.5400:     17.6253:     -4.0853:      0.0740:     YES     : 61
-:[O-][N+](=O)c1cc(cc([N+]([O-])=O)c1N(CCC)CCC)C(F)(F)F                                         :     23.0196:     15.2300:     24.8428:     -9.6128:      2.2119:     YES     : 65
-:CCOP(=S)(OCC)OP(=S)(OCC)OCC                                                                   :     20.2239:     15.5500:     21.6381:     -6.0881:      0.1324:     YES     : 67
-:CSc1nc(NC)nc(NC(C)C)n1                                                                        :     18.9353:     19.6400:     20.1610:     -0.5210:      4.1194:     YES     : 76
-:CCN(CC)c1nc(C)cc(OP(=S)(OC)OC)n1                                                              :     22.0657:     20.3000:     23.7493:     -3.4493:      1.1631:     YES     : 79
-:OC(c1ccc(Cl)cc1)(c2ccc(Cl)cc2)C(Cl)(Cl)Cl                                                     :     23.4045:     21.3300:     25.2841:     -3.9541:      1.1217:     YES     : 82
-:CCN(CC)c1nc(C)cc(OP(=S)(OCC)OCC)n1                                                            :     22.1777:     21.5900:     23.8778:     -2.2878:      1.1685:     YES     : 84
-:CN(C)S(=O)(=O)N(SC(Cl)(Cl)F)c1ccc(C)cc1                                                       :     22.7802:     23.4500:     24.5684:     -1.1184:      6.1265:     YES     : 92
-:CC1(OC(=O)N(C1=O)c2cc(Cl)cc(Cl)c2)C(=O)OCC                                                    :     22.2007:     23.8300:     23.9041:     -0.0741:      3.1682:     YES     : 93
-:Clc1cc(I)c(Cl)cc1OP(=S)(OC)OC                                                                 :     22.5660:     24.3300:     24.3229:      0.0071:      9.0903:     YES     : 95
-:Brc1cc(Cl)c(OP(=O)(OCC)SCCC)cc1                                                               :     23.7250:     24.6500:     25.6514:     -1.0014:      3.1109:     YES     : 97
-:CC(C)(C)/N=C2\SCN(c1ccccc1)C(=O)N2C(C)C                                                       :     21.0867:     24.8700:     22.6271:      2.2429:     18.1436:     NO      : 99
-:Clc1ccc(cc1)S(=O)(=O)Oc2ccc(Cl)cc2                                                            :     26.8174:     25.0500:     29.1962:     -4.1462:      4.1047:     YES     : 101
-:CSc1nc(NCCCOC)nc(NC(C)C)n1                                                                    :     24.5517:     25.6300:     26.5991:     -0.9691:      5.1527:     YES     : 103
-:Clc1cc(OCCOC(=O)C(C)(Cl)Cl)c(Cl)cc1Cl                                                         :     24.9153:     25.6800:     27.0158:     -1.3358:      1.1263:     YES     : 104
-:Clc1ccc(cc1)C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl                                                        :     25.2937:     27.2200:     27.4496:     -0.2296:      1.1218:     YES     : 111
-:O=P(Sc1ccccc1)(Sc2ccccc2)OCC                                                                  :     22.1921:     27.9400:     23.8943:      4.0457:     11.0888:     YES     : 114
-:ClC2=C(Cl)[C@]3(Cl)C1COS(=O)(=O)OCC1[C@@]2(Cl)C3(Cl)Cl                                        :     21.4979:     29.0500:     23.0985:      5.9515:     23.1426:     NO      : 116
-:OC(c1ccc(Br)cc1)(c2ccc(Br)cc2)C(=O)OC(C)C                                                     :     21.4053:     29.3000:     22.9923:      6.3077:     12.1342:     YES     : 117
-:COP(=S)(OC)SCN1N=Nc2ccccc2C1=O                                                                :     23.9736:     31.4100:     25.9364:      5.4736:     12.1496:     YES     : 121
-:[O-][N+](=O)c1cc(cc([N+]([O-])=O)c1N(CCCC)CC)C(F)(F)F                                         :     19.2766:     15.2300:     20.5523:     -5.3223:      3.2031:     YES     : 133
-:CC(C)n1nc(OP(=S)(OCC)OCC)nc1Cl                                                                :     16.5249:     18.5400:     17.3979:      1.1421:      2.1548:     YES     : 138
-:C[C@@H]2CN(CC(C)Cc1ccc(cc1)C(C)(C)C)C[C@H](C)O2                                               :     18.1146:     19.2200:     19.2202:     -0.0002:      6.1635:     YES     : 139
-:ClCC(=O)N(CCOCCC)c1c(cccc1CC)CC                                                               :     23.2801:     24.6700:     25.1415:     -0.4715:      1.1262:     YES     : 160
-:O=C(OC)\C(=N\OC)c2ccccc2COc1ccccc1C                                                           :     19.6086:     25.0400:     20.9328:      4.1072:     14.1336:     NO      : 161
-:CCCc1cc2OCOc2cc1COCCOCCOCCCC                                                                  :     19.7922:     27.4600:     21.1433:      6.3167:      8.1546:     YES     : 164
-:CC(C)Oc1cccc(c1)NC(=O)c2ccccc2C                                                               :     24.7194:     27.9100:     26.7914:      1.1186:      2.1203:     YES     : 165
-:O=C(OCC)NCCOc1ccc(cc1)Oc2ccccc2                                                               :     24.2244:     29.5700:     26.2239:      3.3461:      4.1102:     YES     : 169
-:Clc1ccc(cc1)N(C(C)C)C(=O)CSP(=S)(OC)OC                                                        :     26.8259:     30.6800:     29.2060:      1.4740:      3.1474:     YES     : 171
-:CN(c1ccccc1)C(=O)COc2nc3ccccc3s2                                                              :     26.1404:     31.2900:     28.4202:      2.8698:     10.1169:     YES     : 172
-:Clc1ccc(cc1)Oc2ccc(c(Cl)c2)C4(Cn3ncnc3)OCC(C)O4                                               :     28.6705:     35.4000:     31.3204:      4.0796:     22.1570:     NO      : 178
-:O=C4C=1CCCCC=1C(=O)N4c2cc3c(cc2F)OCC(=O)N3CC#C                                                :     23.6466:     35.5000:     25.5616:      9.9384:     25.2344:     NO      : 179
-:O=C(OCCCCC)COc1cc(c(F)cc1Cl)N3C(=O)C=2CCCCC=2C3=O                                             :     28.0496:     36.3400:     30.6088:      5.7312:     20.2124:     NO      : 180
-:CN(C)P(F)(=O)N(C)C                                                                            :      9.9131:      5.6200:      9.8189:     -4.1989:      3.0848:     YES     : 181
-:Clc1ccc(C[C@@H](Cl)C(=O)OC)cc1                                                                :     15.8924:     13.5700:     16.6729:     -3.1029:      0.0789:     YES     : 187
-:CNC(=O)N(C)c1nc2ccccc2s1                                                                      :     19.6984:     16.3400:     21.0358:     -4.6958:      6.0951:     YES     : 193
-:Clc2ccc(Cl)cc2c1ccc(Cl)cc1                                                                    :     19.6712:     18.1900:     21.0045:     -2.8145:      1.0708:     YES     : 200
-:Clc2ccc(Cl)cc2c1cc(Cl)ccc1Cl                                                                  :     20.2099:     19.4800:     21.6221:     -2.1421:      1.0781:     YES     : 207
-:O=C1NCCN1C(=O)NCC(C)C                                                                         :     15.2541:     19.2400:     15.9412:      3.2988:      5.1238:     YES     : 208
-:O=S(C)(=O)c1cc(c(c(c1)[N+]([O-])=O)N(CCC)CCC)[N+]([O-])=O                                     :     27.4115:     30.9200:     29.8773:      1.0427:      2.1758:     YES     : 210
-:Clc1cccc(c1Cl)c2cncc2C#N                                                                      :     26.5745:     32.3700:     28.9178:      3.4522:      3.1270:     YES     : 212
-:Cc1cc(OP(=S)(OCC)OCC)nc(n1)N(C)C                                                              :     19.2414:     20.5900:     20.5119:      0.0781:      4.1506:     YES     : 215
-:CCOP(=S)(OCC)SCS(=O)(=O)CC                                                                    :     21.9769:     23.1500:     23.6476:     -0.4976:      2.1075:     YES     : 227
-:FC(F)(F)c1cccc(c1)N2CC(CCl)C(Cl)C2=O                                                          :     19.7101:     24.3100:     21.0492:      3.2608:     13.1433:     NO      : 231
-:ClC(Cl)C(c1ccc(CC)cc1)c2ccc(cc2)CC                                                            :     24.8854:     24.8100:     26.9817:     -2.1717:      1.1211:     YES     : 233
-:O=S(=O)(CCSP(=S)(OCC)OCC)CC                                                                   :     22.6025:     26.1600:     24.3647:      1.7953:      3.1172:     YES     : 238
-:Cc1cc(ccc1S(=O)C)OP(=S)(OC)OC                                                                 :     24.4817:     28.0600:     26.5189:      1.5411:      4.1140:     YES     : 245
-:O=C(O)COc1nc(F)c(Cl)c(N)c1Cl                                                                  :     22.0362:     28.4500:     23.7155:      4.7345:      4.1180:     YES     : 247
-:O=C1C(=NN=C(C)N1N)c2ccccc2                                                                    :     25.3492:     28.6300:     27.5132:      1.1168:      9.1552:     YES     : 248
-:Clc2c(C(=O)NCc1ccc(cc1)C(C)(C)C)n(C)nc2CC                                                     :     24.4138:     29.3200:     26.4410:      2.8790:      5.1772:     YES     : 251
-:[O-][N+](=O)c1cc2c(c(c1C)[N+]([O-])=O)C(C)(C)CC2(C)C                                          :     20.2278:     19.4600:     21.6425:     -2.1825:      4.1519:     YES     : 253
-:ClCC(=O)N(CC=C)CC=C                                                                           :     13.3348:      8.7800:     13.7411:     -4.9611:      3.0898:     YES     : 259
-:ClC(Cl)(Cl)c1nc(OCC)sn1                                                                       :     13.8855:     10.4200:     14.3724:     -3.9524:      7.0860:     YES     : 260
-:CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n2cncn2                                                          :     22.3434:     22.2200:     24.0677:     -1.8477:      4.1334:     YES     : 272
-:CN(C)C(=O)SCCCCOc1ccccc1                                                                      :     21.8808:     23.7900:     23.5374:      0.2526:      2.0939:     YES     : 276
-:CC(C)(C)c1ccc(OCC(C)OS(=O)OCCCl)cc1                                                           :     23.6355:     25.6000:     25.5488:      0.0512:      6.1259:     YES     : 279
-:Clc1ccc(cc1)C(C(Cl)Cl)c2ccc(Cl)cc2                                                            :     23.7475:     26.5900:     25.6773:      0.9127:      1.1086:     YES     : 282
-:CSc1ccc(OP(=S)(OCC)SCCC)cc1                                                                   :     24.9785:     26.8700:     27.0884:     -0.2184:      3.1155:     YES     : 283
-:Clc1ccc(c(Cl)c1)[C@]3(Cn2ncnc2)OC[C@@H](CC)O3                                                 :     23.0069:     26.8100:     24.8282:      1.9818:     12.1390:     YES     : 284
-:O=S(C)c1ccc(OP(=S)(OCC)OCC)cc1                                                                :     24.2984:     27.9400:     26.3087:      1.6313:      1.1211:     YES     : 286
-:CCCN(CCC)C(=O)SCC                                                                             :     12.4741:      8.5400:     12.7545:     -4.2145:      2.0777:     YES     : 295
-:N#Cc1c(Cl)cccc1Cl                                                                             :     15.8839:      9.7500:     16.6631:     -6.9131:      1.0784:     YES     : 296
-:Clc1cc(NC(=O)N(C)OC)ccc1Br                                                                    :     22.7021:     24.3700:     24.4789:     -0.1089:      3.0873:     YES     : 314
-:Clc2ccccc2C(c1ccc(Cl)cc1)C(Cl)(Cl)Cl                                                          :     23.6371:     25.5600:     25.5507:      0.0093:      2.1079:     YES     : 317
-:CCOP(=S)(OCC)Oc1ncn(n1)c2ccccc2                                                               :     24.6954:     28.2300:     26.7638:      1.4662:      3.1592:     YES     : 319
-:S=P(OCC)(Oc1ccc(cc1)[N+]([O-])=O)c2ccccc2                                                     :     24.8615:     30.0600:     26.9542:      3.1058:      4.1274:     YES     : 322
-:CN(C)C2=NC(=O)N(C1CCCCC1)C(=O)N2C                                                             :     24.8738:     30.1400:     26.9683:      3.1717:     10.1534:     YES     : 323
-:c1cc(ccc1)c2ccccc2                                                                            :     16.0194:      9.0000:     16.8184:     -7.8184:      0.0636:     YES     : 325
-:Cl[C@@H]1[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@H](Cl)[C@@H]1Cl                                       :     14.3029:     17.4800:     14.8508:      2.6292:      4.0991:     YES     : 327
-:ClC2=C(Cl)C3(Cl)C1C=CC(Cl)C1C2(Cl)C3(Cl)Cl                                                    :     15.8503:     18.4900:     16.6247:      1.8653:     17.1433:     NO      : 330
-:COP(=S)(OC)SCC(=O)N(C)C=O                                                                     :     20.8342:     21.4200:     22.3378:     -0.9178:      0.1173:     YES     : 332
-:Cc2ccc(/N=C/N(C)/C=N/c1ccc(C)cc1C)c(C)c2                                                      :     21.7756:     30.2900:     23.4169:      6.8731:     29.1076:     NO      : 341
-:CCC\C(=N\OCC)C=1C(=O)CC(CC=1O)C2CCCSC2                                                        :     19.1683:     33.0500:     20.4281:     12.6219:     20.1880:     NO      : 343
-:Clc1c(OC)c(Cl)c(Cl)c(Cl)c1Cl                                                                  :     17.5311:     15.1900:     18.5514:     -3.3614:      0.0777:     YES     : 345
-:n1c3ccccc3nc1c2ccco2                                                                          :     20.9510:     22.1000:     22.4716:     -0.3716:     10.0836:     YES     : 357
-:O=C(c1ccc(Br)cc1)c2ccc(Br)cc2                                                                 :     20.1396:     25.3000:     21.5415:      3.7585:     12.0772:     YES     : 359
-:CC1CS\C(=N/P(=O)(OCC)OCC)S1                                                                   :     16.0268:     25.2900:     16.8270:      8.4630:     16.1070:     NO      : 360
-:Cc1cc(ccc1S(=O)(C)=O)OP(=S)(OC)OC                                                             :     25.4414:     28.5500:     27.6190:      0.9310:      4.1244:     YES     : 365
-:BrC2CC(Cn1cncn1)(OC2)c3ccc(Cl)cc3Cl                                                           :     24.0526:     29.9000:     26.0270:      3.8730:     14.1458:     NO      : 367
#:Clc1nc(NCC)nc(NCC)n1                                                                          :     17.4656:     17.8500:     18.4763:     -0.6263:      3.1086:     YES     : 2
#:COP(=S)(NCC)OC(\C)=C/C(=O)OC(C)C                                                              :     17.4481:     17.9700:     18.4562:     -0.4862:     13.1415:     NO      : 3
#:Clc1cc(Cl)ccc1OP(=S)(OCC)OCC                                                                  :     23.3860:     18.8000:     25.2629:     -6.4629:      3.0952:     YES     : 4
#:Clc2nc(NC1CC1)nc(NC(C)C)n2                                                                    :     21.2172:     20.1800:     22.7768:     -2.5968:      8.1401:     YES     : 6
#:O=C2c1ccccc1C(=O)c3ccccc23                                                                    :     21.7760:     21.4900:     23.4172:     -1.9272:      5.0968:     YES     : 10
#:ClC(Cl)C(=O)N(CC=C)CC=C                                                                       :     14.0004:      9.7400:     14.5041:     -4.7641:      3.0976:     YES     : 13
#:CSc1nc(NC(C)C)nc(NC(C)C)n1                                                                    :     19.9769:     20.1300:     21.3550:     -1.2250:      4.1435:     YES     : 19
#:CCSCSP(=S)(OCC)OCC                                                                            :     16.1620:     15.4600:     16.9819:     -1.5219:      3.0834:     YES     : 21
#:Nc1nc(NC(C)C)nc(Cl)n1                                                                         :     14.3453:     16.7600:     14.8995:      1.8605:      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                         :     17.2914:     23.2900:     18.2766:      5.0134:     20.1306:     NO      : 30
#:O=C(OCC)C(SP(=S)(OC)OC)c1ccccc1                                                               :     23.7985:     23.3000:     25.7356:     -2.4356:      1.1277:     YES     : 31
#:Clc1cc(Cl)ccc1OP(=S)(OCC)SCCC                                                                 :     27.0351:     24.0400:     29.4458:     -5.4058:      3.1082:     YES     : 33
#:Clc1cc(cc(Cl)c1)N2C(=O)C3(C)CC3(C)C2=O                                                        :     22.5578:     24.3600:     24.3135:      0.0465:     13.1436:     NO      : 36
#:O=C1SC(=NN1CSP(=S)(OC)OC)OC                                                                   :     17.7876:     24.4900:     18.8453:      5.6447:     11.1329:     YES     : 37
#:Clc2cc(Cl)ccc2Oc1ccc(OC(C)C(=O)OC)cc1                                                         :     25.7455:     28.0800:     27.9675:      0.1125:      2.1394:     YES     : 43
#:Cl\C(Cl)=C/[C@@H]3[C@@H](C(=O)OCc2cccc(Oc1ccccc1)c2)C3(C)C                                    :     19.5263:     31.6800:     20.8384:     10.8416:     17.1959:     NO      : 54
#:Cl\C=C(\Cl)CSC(=O)N(C(C)C)C(C)C                                                               :      7.3724:     15.2900:      6.9064:      8.3836:     13.1242:     NO      : 64
#:Clc1cc(NC(=O)OC(C)C)ccc1                                                                      :     20.7745:     15.4900:     22.2693:     -6.7793:      0.0868:     YES     : 66
#:CC(C)(C)SCSP(=S)(OCC)OCC                                                                      :     17.9949:     16.8300:     19.0830:     -2.2530:      2.1110:     YES     : 69
#:Clc1nc(NC(C)C)nc(NC(C)C)n1                                                                    :     21.0550:     17.6700:     22.5908:     -4.9208:      1.1462:     YES     : 71
#:S=P(Oc1ccc(cc1)C#N)(OC)OC                                                                     :     15.3221:     18.7300:     16.0191:      2.7109:      5.1473:     YES     : 74
#:Clc1cc(Cl)c(Cl)nc1OP(=S)(OC)OC                                                                :     23.6536:     19.3800:     25.5696:     -6.1896:      5.1002:     YES     : 75
#:ClCC(=O)N(CCOC)c1c(C)cccc1C                                                                   :     18.5501:     19.8000:     19.7195:      0.0805:      1.0945:     YES     : 77
#:ClCC(=O)N(COC)c1c(cccc1CC)CC                                                                  :     22.2613:     20.0300:     23.9735:     -3.9435:      1.1121:     YES     : 78
#:CCCOP(=S)(OP(=S)(OCCC)OCCC)OCCC                                                               :     23.8512:     20.6200:     25.7961:     -5.1761:      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                :     16.0647:     21.6300:     16.8704:      4.7596:     26.1385:     NO      : 83
#:Clc1cc(ccc1OP(=O)(NC)OC)C(C)(C)C                                                              :     27.9218:     22.9300:     30.4623:     -7.5323:      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                          :     17.7703:     23.5500:     18.8256:      4.7244:     20.1326:     NO      : 91
#:O=P(OC)(OC)OC(\C)=C\C(=O)OC(C)c1ccccc1                                                        :     21.3130:     23.9400:     22.8865:      1.0535:     12.1750:     YES     : 94
#:Clc1cc(C(=C\Cl)\OP(=O)(OOC)OOC)c(Cl)cc1Cl                                                     :     23.4518:     24.3600:     25.3383:     -0.9783:     16.1290:     NO      : 96
#:OC(CCCC)(Cn1cncn1)c2ccc(Cl)cc2Cl                                                              :     27.6598:     24.9200:     30.1619:     -5.2419:      6.1474:     YES     : 100
#:O[C@H]([C@H](Cc1ccc(Cl)cc1)n2cncn2)C(C)(C)C                                                   :     19.7714:     25.2100:     21.1194:      4.0906:      6.1447:     YES     : 102
#:OC(c1ccc(Cl)cc1)(c2ccc(Cl)cc2)C(=O)OC(C)C                                                     :     24.0976:     25.8500:     26.0785:     -0.2285:      0.1433:     YES     : 105
#:Clc1ccc(cc1Cl)N(C(=O)c2ccccc2)[C@@H](C)C(=O)OCC                                               :     27.7253:     29.4000:     30.2370:     -0.8370:      1.1866:     YES     : 118
#:COP(=S)(OC)O\C=C(/C)C(=O)OC                                                                   :     12.6538:     11.8600:     12.9605:     -1.1005:     10.1259:     YES     : 129
#:Cl/C(Cl)=C(/Cl)CSC(=O)N(C(C)C)C(C)C                                                           :     12.2853:     17.1200:     12.5381:      4.5819:     18.0967:     NO      : 135
#:CSc1nc(NCC)nc(NC(C)C)n1                                                                       :     17.9674:     20.1100:     19.0515:      1.0585:      5.1203:     YES     : 143
#:O=[N+]([O-])c1ccc(cc1Cl)OP(=S)(OC)OC                                                          :     23.9460:     22.8600:     25.9048:     -3.0448:      1.1142:     YES     : 153
#:O=C2CC(OC(=O)C1C(/C=C(\C)C)C1(C)C)C(C)=C2CC#C                                                 :     22.3341:     23.1100:     24.0571:     -0.9471:     23.1907:     NO      : 154
#:CCOP(=S)(OCC)SCC(=O)N(C)C(=O)OCC                                                              :     22.4179:     23.4600:     24.1531:     -0.6931:      0.1460:     YES     : 156
#:FC(F)C(F)(F)OCC(Cn1cncn1)c2ccc(Cl)cc2Cl                                                       :     26.9492:     23.3500:     29.3474:     -5.9974:      9.2029:     YES     : 157
#:Clc2cccc(F)c2CN(CC)c1c(cc(cc1[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O                               :     27.4533:     24.1000:     29.9253:     -5.8253:      5.2375:     YES     : 158
#:CC(C)(C)C(O)C(Oc1ccc(Cl)cc1)n2cncn2                                                           :     21.9558:     24.2200:     23.6234:      0.5966:      5.1340:     YES     : 159
#:C[Si](Cn1cncn1)(c2ccc(F)cc2)c3ccc(F)cc3                                                       :     24.5929:     26.1900:     26.6463:     -0.4563:     10.1874:     YES     : 163
#:CC(C)(C)c1ccc(cc1)CCOc3ncnc2ccccc23                                                           :     27.1812:     28.9700:     29.6133:     -0.6433:      7.1418:     YES     : 167
#:CC(C)(C)N2N=CC(SCc1ccc(cc1)C(C)(C)C)=C(Cl)C2=O                                                :     25.7968:     31.8600:     28.0263:      3.8337:     14.1697:     NO      : 174
#:Clc2cc(ccc2Oc1cc(C(=O)OCC(=O)OCC)c(cc1)[N+]([O-])=O)C(F)(F)F                                  :     30.3862:     32.0100:     33.2872:     -1.2772:      4.2291:     YES     : 175
#:CC(C)COP(=O)(OCC(C)C)OCC(C)C                                                                  :     13.4833:     11.6500:     13.9113:     -2.2613:      0.1211:     YES     : 184
#:Nc1c(Cl)c(C)cc(Cl)c1Cl                                                                        :     15.9915:     14.2200:     16.7865:     -2.5665:      0.0725:     YES     : 189
#:COc1nc(NCC)nc(NCC)n1                                                                          :     17.7160:     16.6900:     18.7634:     -2.0734:      4.1097:     YES     : 194
#:COc1nc(NCC)nc(NC(C)C)n1                                                                       :     19.2960:     16.7000:     20.5745:     -3.8745:      3.1243:     YES     : 195
#:Clc1nc(NCC)nc(n1)N(CC)CC                                                                      :     18.0991:     17.5300:     19.2025:     -1.6725:      5.1170:     YES     : 197
#:O=[N+]([O-])c1cc(cc(c1)C(=O)OC(C)C)C(=O)OC(C)C                                                :     20.6195:     21.6900:     22.0916:     -0.4016:      1.1551:     YES     : 219
#:CC(C)NP(=O)(OCC)Oc1ccccc1C(=O)OC(C)C                                                          :     22.2971:     22.0400:     24.0146:     -1.9746:      3.1324:     YES     : 221
#:Clc1cc(ccc1OP(=S)(OC)OC)[N+]([O-])=O                                                          :     25.1987:     22.4400:     27.3407:     -4.9007:      3.1089:     YES     : 224
#:S=P(N)(Oc1ccccc1C(=O)OC(C)C)OC                                                                :     18.7561:     22.8700:     19.9556:      2.9144:      5.1072:     YES     : 226
#:Clc1cc(Cl)ccc1C(/OP(=O)(OCC)OCC)=C\Br                                                         :     21.6297:     24.6200:     23.2495:      1.3705:     11.1224:     YES     : 232
#:OC(Cn1cncn1)(c2ccccc2F)c3ccc(F)cc3                                                            :     25.4814:     25.3100:     27.6648:     -2.3548:     10.1754:     YES     : 236
#:O=C(OCc2cc(Cc1ccccc1)oc2)[C@@H]3[C@H](/C=C(\C)C)C3(C)C                                        :     19.6241:     27.2600:     20.9505:      6.3095:     24.1950:     NO      : 241
#:O=C(OCC#C)[C@@H](C)Oc1ccc(cc1)Oc2ncc(Cl)cc2F                                                  :     20.4408:     27.7400:     21.8868:      5.8532:      9.1568:     YES     : 244
#:[O-][N+](=O)c1ccc(OP(=O)(OC)OC)cc1                                                            :     22.5918:     19.8300:     24.3525:     -4.5225:      0.1052:     YES     : 256
#:COc1nc(NCC)nc(N[C@H](C)CC)n1                                                                  :     20.8706:     18.3600:     22.3795:     -4.0195:      3.1376:     YES     : 263
#:O=C(Oc1cc(C)c(c(C)c1)N(C)C)NC                                                                 :     21.1507:     18.8300:     22.7005:     -3.8705:      1.1033:     YES     : 264
#:Cc1cc(ccc1SC)OP(=S)(OC)OC                                                                     :     21.7486:     21.5300:     23.3859:     -1.8559:      4.0991:     YES     : 270
#:[O-][N+](=O)c1ccc(OP(=O)(OCC)OCC)cc1                                                          :     22.7039:     21.5700:     24.4809:     -2.9109:      0.1106:     YES     : 271
#:S=P(Oc1ccc(cc1)[N+]([O-])=O)(OCC)OCC                                                          :     20.9915:     22.3200:     22.5180:     -0.1980:      4.1018:     YES     : 273
#:CCN(CC)C(=O)C(C)Oc2cccc1ccccc12                                                               :     21.6730:     24.8400:     23.2992:      1.5408:      4.1098:     YES     : 277
#:CCCCN(CCCC)SN(C)C(=O)Oc1cccc2CC(C)(C)Oc12                                                     :     29.1606:     28.7000:     31.8823:     -3.1823:      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~~:     15.0512:     28.7200:     15.7086:     13.0114:     47.0949:     NO      : 288
#:CCOP(=S)(OCC)OC=1C=CC(=O)N(N=1)c2ccccc2                                                       :     25.2885:     30.1700:     27.4437:      2.7263:      8.1838:     YES     : 291
#:O=P(OC)(OC)OC(/C)=C/C(=O)OC                                                                   :     12.9053:     11.2300:     13.2488:     -2.0188:     17.0932:     NO      : 297
#:CCCSP(=O)(SCCC)OCC                                                                            :     15.4452:     14.4000:     16.1603:     -1.7603:      1.0957:     YES     : 299
#:CSc1nc(NCC)nc(NC(C)(C)C)n1                                                                    :     19.9521:     20.6100:     21.3265:     -0.7165:      5.1345:     YES     : 306
#:Clc2cc(OP(=S)(OC)c1ccccc1)c(Cl)cc2Br                                                          :     28.4775:     30.1900:     31.0992:     -0.9092:      3.1290:     YES     : 321
#:CCOP(=S)(OCC)SCN1N=Nc2ccccc2C1=O                                                              :     24.8721:     32.0100:     26.9663:      5.0437:     12.1570:     YES     : 324
#:O=C1C(=NN=C(SC)N1N)C(C)(C)C                                                                   :     22.1811:     20.3300:     23.8817:     -3.5517:     11.1559:     YES     : 331
#:O=C2CC(OC(=O)[C@@H]1[C@@H](/C=C(\C)C)C1(C)C)C(C)=C2CC=C                                       :     19.7163:     22.2900:     21.0563:      1.2337:     23.1856:     NO      : 333
#:Clc2ccccc2/C(=C(/Cl)Cl)c1ccc(Cl)cc1                                                           :     21.2495:     22.6400:     22.8138:     -0.1738:     14.0807:     NO      : 334
#:OC(c1ccc(Cl)cc1)(c2ccc(Cl)cc2)C(=O)OCC                                                        :     22.3184:     25.9000:     24.0390:      1.8610:      0.1276:     YES     : 336
#:OC(\C(=C/c1ccc(Cl)cc1Cl)n2cncn2)C(C)(C)C                                                      :     20.8573:     27.0300:     22.3642:      4.6658:     16.1558:     NO      : 338
#:COc1c(cc(c(C)c1[N+]([O-])=O)[N+]([O-])=O)C(C)(C)C                                             :     25.8211:     18.6200:     28.0542:     -9.4342:      1.1411:     YES     : 349
#:CCCN(CCC)C(=O)SCc1ccccc1                                                                      :     17.9803:     19.5100:     19.0663:      0.4437:      3.0889:     YES     : 350
#:Clc1ccc(NC(=O)C(C)(C)CCC)cc1                                                                  :     23.5360:     20.0200:     25.4348:     -5.4148:      1.1001:     YES     : 352
#:ClC2=C(Cl)[C@@]3(Cl)C1C(C(Cl)OC1Cl)[C@]2(Cl)C3(Cl)Cl                                          :     18.2233:     20.5500:     19.3448:      1.2052:     20.1322:     NO      : 353
#:Clc1cc(OP(=S)(CC)OCC)c(Cl)cc1Cl                                                               :     24.9769:     21.1000:     27.0865:     -5.9865:      0.1149:     YES     : 354
#:Clc1c(C(=O)OC)c(Cl)c(Cl)c(C(=O)OC)c1Cl                                                        :     21.9139:     21.2500:     23.5754:     -2.3254:      0.1202:     YES     : 355
#:ClC2=C(Cl)[C@@]3(Cl)[C@@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H]1[C@]2(Cl)C3(Cl)Cl                :     19.2026:     23.6200:     20.4674:      3.1526:     21.1397:     NO      : 358
#:Clc2cc(c1cc(Cl)c(Cl)cc1Cl)c(Cl)cc2Cl                                                          :     25.0015:     25.6400:     27.1147:     -1.4747:      2.0974:     YES     : 361
#:OC(C(Cc1ccc(Cl)cc1Cl)n2cncn2)C(C)(C)C                                                         :     19.9572:     25.9500:     21.3324:      4.6176:      8.1435:     YES     : 362
#:O=P(Oc1ccccc1)(Oc2ccccc2)Oc3ccccc3                                                            :     28.6172:     28.6500:     31.2594:     -2.6094:      7.1268:     YES     : 366
