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=   0.12774 c1=   1.03188
InvTraining set: c0=  -3.60556 c1=   1.26657
Calibration set: c0=   8.87739 c1=   0.63410

Slope and intesept calculated with training set give the model:

Endpoint =   0.1277418 ( 0.2805161) +    1.0318764 ( 0.0123645) * 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          =    0.3980
r02         =    0.2982
rr02        =    0.2327
(r2-r02)/r2 =    0.2508 should be < 0.1 [1]
(r2-rr02)/r2=    0.4154 should be < 0.1 [1]
k           =    0.9645 should be 0.85 <  k < 1.15 [1]
kk          =    1.0006 should be 0.85 < kk < 1.15 [1]
Rm2(test)   =    0.2723 should be > 0.5 [2]

n           =      90
r2          =    0.3980
r02         =    0.2327
rr02        =    0.2982
(r2-r02)/r2 =    0.4154 should be < 0.1 [1]
(r2-rr02)/r2=    0.2508 should be < 0.1 [1]
k           =    1.0006 should be 0.85 <  k < 1.15 [1]
kk          =    0.9645 should be 0.85 < kk < 1.15 [1]
R*m2(test)  =    0.2362 should be > 0.5 [2]

Average Rm2 = 0.2542 should be larger 0.5 [3]
Delta Rm2 = 0.0361 should be lower 0.2 [3]
$$$
        :  n :  R2   :  CCC  :  IIC  :  CII  :  Q2   : 5-fold:  Q2F1 :  Q2F2 :  Q2F3 : <Rm2> :  RMSE  :    MAE :  F     
       A:  92: 0.6391: 0.7798: 0.7994: 0.8108: 0.6149: 0.6102:       :       :       :       :    4.20:    3.19:      159
       P:  87: 0.6509: 0.7243: 0.5592: 0.8057: 0.6355: 0.6317:       :       :       :       :    4.42:    3.42:      158
       C:  90: 0.3980: 0.6280: 0.4350: 0.7069: 0.3623: 0.3552: 0.2455: 0.2327: 0.6305: 0.2542:    4.25:    3.21:       58

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                                                                 :     15.2790:     17.9200:     15.8938:      2.0262:      3.1499:     YES     : 1
+:Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@@H]1Cl                                        :     20.5386:     20.3100:     21.3210:     -1.0110:      4.1010:     YES     : 7
+:CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC                                                              :     23.7713:     21.5400:     24.6568:     -3.1168:      3.1419:     YES     : 11
+:CCOP(=S)(OCC)SCCl                                                                             :     15.5505:     10.5300:     16.1740:     -5.6440:      1.0755:     YES     : 14
+:c1ccccc1Nc2ccccc2                                                                             :     17.3412:     14.5500:     18.0217:     -3.4717:      3.0657:     YES     : 17
+:[O-][N+](=O)c1cc(cc([N+]([O-])=O)c1N(CC(=C)C)CC)C(F)(F)F                                      :     16.8173:     15.0000:     17.4811:     -2.4811:      5.2040:     YES     : 20
+:Clc2ccccc2CN1OCC(C)(C)C1=O                                                                    :     17.9475:     17.0000:     18.6474:     -1.6474:      7.1135:     YES     : 24
+:Cc1cc(OP(=S)(OCC)OCC)nc(n1)C(C)C                                                              :     19.2876:     17.1400:     20.0301:     -2.8901:      4.1514:     YES     : 25
+:Clc1ccc(NC(=O)N(C)OC)cc1Cl                                                                    :     23.7579:     22.4400:     24.6429:     -2.2029:      0.0945:     YES     : 27
+:O=C2OC(=NN2c1cc(OC(C)C)c(Cl)cc1Cl)C(C)(C)C                                                    :     23.8202:     25.0600:     24.7073:      0.3527:     12.1541:     YES     : 38
+:O=C(Nc1ccccc1)c2ccccc2I                                                                       :     21.3901:     29.1400:     22.1996:      6.9404:      5.0837:     YES     : 46
+:OC(Cn1cncn1)(CCc2ccc(Cl)cc2)C(C)(C)C                                                          :     17.9913:     29.5100:     18.6926:     10.8174:     11.1454:     YES     : 49
+:CC=1OCCS(=O)(=O)C=1C(=O)Nc2ccccc2                                                             :     25.8394:     31.0000:     26.7908:      4.2092:      9.1400:     YES     : 52
+:Cl\C(Cl)=C/C3C(C(=O)OC(C#N)c2cccc(Oc1ccccc1)c2)C3(C)C                                         :     28.0095:     33.1900:     29.0301:      4.1599:     23.2079:     NO      : 55
+:CC(C)CN(CC(C)C)C(=O)SCC                                                                       :     14.4905:      9.4900:     15.0801:     -5.5901:      1.1108:     YES     : 57
+:ClC(Cl)(Cl)c1cccc(Cl)n1                                                                       :     14.7123:     10.8900:     15.3090:     -4.4190:      3.0584:     YES     : 59
+:Clc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl                                                                  :     18.2136:     14.6900:     18.9219:     -4.2319:      0.0616:     YES     : 62
+:S=P(SC1OCCOC1SP(=S)(OCC)OCC)(OCC)OCC                                                          :     24.4292:     17.5100:     25.3357:     -7.8257:     14.1603:     YES     : 70
+:Clc1cc(cc(Cl)c1N)[N+]([O-])=O                                                                 :     18.0819:     17.8900:     18.7860:     -0.8960:      2.0827:     YES     : 72
+:CC(C)OC(=O)\C=C(/C)\C=C\C[C@@H](C)CCCC(C)(C)OC                                                :      9.3143:     21.7100:      9.7389:     11.9711:     25.1624:     NO      : 85
+:CN(C)S(=O)(=O)N(SC(Cl)(Cl)F)c1ccccc1                                                          :     21.4984:     21.6800:     22.3115:     -0.6315:      6.1169:     YES     : 87
+:CS(=O)(=O)Oc1cc2c(cc1)OC(OCC)C2(C)C                                                           :     22.3805:     21.8400:     23.2217:     -1.3817:      5.1411:     YES     : 88
+:Clc2cc(Cl)ccc2Oc1ccc(cc1)[N+]([O-])=O                                                         :     24.8789:     26.1200:     25.7997:      0.3203:      4.0869:     YES     : 106
+:CSc1cc(Cl)c(cc1Cl)OP(=O)(OCC)OCC                                                              :     24.4331:     26.5200:     25.3396:      1.1804:      4.1064:     YES     : 108
+:Fc1ccc(cc1Cl)N(C(=O)c2ccccc2)[C@@H](C)C(=O)OC(C)C                                             :     26.5051:     26.7000:     27.4777:     -0.7777:      5.1707:     YES     : 110
+:Clc1ccc(SCSP(=S)(OCC)OCC)cc1                                                                  :     25.9762:     27.1900:     26.9320:      0.2580:      5.0994:     YES     : 112
+:O=S(=O)(Cc1ccc(Cl)cc1)c2ccc(Cl)cc2                                                            :     27.6530:     28.8800:     28.6622:      0.2178:      3.1015:     YES     : 115
+:CCOP(=S)(OCC)SCN1c2ccc(Cl)cc2OC1=O                                                            :     26.7260:     31.2200:     27.7056:      3.5144:      9.1421:     YES     : 120
+:OC(c1ccccc1Cl)(c2cncnc2)c3ccc(Cl)cc3                                                          :     29.1825:     31.6500:     30.2405:      1.4095:      5.1537:     YES     : 122
+:O=C(N(CCOc1c(Cl)cc(Cl)cc1Cl)C(C)C)n2ccnc2                                                     :     30.4416:     33.0700:     31.5397:      1.5303:      7.1474:     YES     : 123
+:CCOP(=S)(OCC)Oc1ccc2c(c1)OC(=O)C(Cl)=C2C                                                      :     28.9352:     33.2200:     29.9853:      3.2347:      5.1577:     YES     : 124
+:COP(=O)(OC)O\C=C(\Cl)Cl                                                                       :     10.1938:      7.8000:     10.6465:     -2.8465:     13.0745:     YES     : 126
+:O=C(SCCC)N(CCC)CCC                                                                            :     15.1131:      9.8200:     15.7226:     -5.9026:      0.0960:     YES     : 127
+:Nc1cc(Cl)cc(Cl)c1                                                                             :     12.9616:     11.2000:     13.5026:     -2.3026:      1.0433:     YES     : 128
+:Oc2ccccc2c1ccccc1                                                                             :     16.5640:     12.4700:     17.2197:     -4.7497:      2.0522:     YES     : 130
+:O=C1NC(=O)[C@@H]2CC=CC[C@H]12                                                                 :     16.7942:     13.3900:     17.4573:     -4.0673:      9.0964:     YES     : 131
+:O=C(Oc1ccccc1C(C)CC)NC                                                                        :     17.2613:     14.6000:     17.9393:     -3.3393:      0.0834:     YES     : 132
+:Cc2cc(C)nc(Nc1ccccc1)n2                                                                       :     20.5935:     17.2800:     21.3777:     -4.0977:      7.0923:     YES     : 136
+:CC(C)OP(=O)(SCc1ccccc1)OC(C)C                                                                 :     20.1880:     18.4400:     20.9592:     -2.5192:      3.1102:     YES     : 137
+:Cl[C@@H]1[C@H](Cl)[C@H](Cl)[C@H](Cl)[C@@H](Cl)[C@H]1Cl                                        :     20.5386:     20.7800:     21.3210:     -0.5410:      4.1010:     YES     : 146
+:Clc2ccc(OS(=O)(=O)c1ccccc1)cc2                                                                :     24.1696:     22.5400:     25.0678:     -2.5278:      4.0980:     YES     : 151
+:Fc3ccc(NC(=O)c2cccnc2Oc1cccc(c1)C(F)(F)F)c(F)c3                                               :     26.5180:     28.4500:     27.4911:      0.9589:     13.2237:     YES     : 166
+:CCC\C(=N\OCC)C1=C(O)CC(CC(C)SCC)CC1=O                                                         :     20.2411:     29.6300:     21.0141:      8.6159:     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                           :     31.4047:     33.3500:     32.5335:      0.8165:     23.2145:     NO      : 177
+:O=S(CCSP(=S)(OCC)OCC)CC                                                                       :     20.1815:      8.4100:     20.9526:    -12.5426:      4.1018:     YES     : 182
+:Clc1cc(Cl)c(Cl)c(Cl)c1Cl                                                                      :     17.0506:     11.1100:     17.7219:     -6.6119:      0.0535:     YES     : 183
+:Cc1cc(OC(=O)NC)cc(C)c1Br                                                                      :     16.5755:     13.2500:     17.2316:     -3.9816:      3.0849:     YES     : 186
+:S=P(Oc1cnccn1)(OCC)OCC                                                                        :     14.2839:     14.0400:     14.8670:     -0.8270:      9.0886:     YES     : 188
+:COP1(=S)Oc2ccccc2CO1                                                                          :     15.2688:     16.1400:     15.8832:      0.2568:     10.0674:     YES     : 192
+:CN(C)C(=O)NC1CCCCCCC1                                                                         :     16.3708:     17.9500:     17.0204:      0.9296:      2.1191:     YES     : 198
+:Nc1nc(NC(C)CC)nc(Cl)n1                                                                        :     12.4181:     18.3200:     12.9417:      5.3783:      5.1078:     YES     : 201
+:Clc1c(N)cc(Cl)c(Cl)c1Cl                                                                       :     20.8637:     18.5500:     21.6565:     -3.1065:      0.0629:     YES     : 202
+:Cc1cc(ccc1S(=O)(C)=O)OP(=O)(NC(C)C)OCC                                                        :     29.6334:     31.3400:     30.7057:      0.6343:      5.1420:     YES     : 211
+:Clc4ccc(N1C(=O)c3cc(F)ccc3N=C1n2cncn2)c(Cl)c4                                                 :     26.0265:     32.6200:     26.9839:      5.6361:     29.1718:     NO      : 213
+:Clc3ccc(CCC(Cn1cncn1)(C#N)c2ccccc2)cc3                                                        :     28.5164:     34.0200:     29.5531:      4.4669:     12.1950:     YES     : 214
+:Oc1ccc(CC(C)NC)cc1                                                                            :     18.5328:     21.0100:     19.2513:      1.7587:      0.0633:     YES     : 216
+:CC(C)(C)C1=NN=C(SC)N(/N=C/C(C)C)C1=O                                                          :     17.5011:     21.0600:     18.1867:      2.8733:     24.1460:     NO      : 217
+:Cc3cc(C)nn3c1nc2ccccc2n1                                                                      :     15.3875:     21.7300:     16.0057:      5.7243:     12.1052:     YES     : 220
+:Clc1cc(C)c(OCC(=O)OCCOCCCC)cc1                                                                :     21.8425:     22.6100:     22.6665:     -0.0565:      0.1304:     YES     : 225
+:OC(C)(c1ccc(Cl)cc1)c2ccc(Cl)cc2                                                               :     20.6332:     23.2900:     21.4186:      1.8714:      0.0985:     YES     : 228
+:CCCCSP(=O)(SCCCC)SCCCC                                                                        :     24.8845:     24.0800:     25.8055:     -1.7255:      3.1283:     YES     : 230
+:CCOP(=S)(OCC)N2C(=O)c1ccccc1C2=O                                                              :     23.6936:     24.8200:     24.5766:      0.2434:      8.1142:     YES     : 234
+:Clc1ccc(cc1)C2SC(=O)N(C2C)C(=O)NC3CCCCC3                                                      :     25.1014:     26.4800:     26.0292:      0.4508:     12.1567:     YES     : 239
+:Clc2ccc(c1cc(Cl)c(Cl)cc1Cl)c(Cl)c2Cl                                                          :     24.0622:     26.8400:     24.9570:      1.8830:      2.0982:     YES     : 240
+:FC(F)(F)c1cc(ccc1)C(c2ccccc2)(c3ccccc3)n4cncn4                                                :     25.5832:     28.3900:     26.5264:      1.8636:     18.2040:     NO      : 246
+:Clc1c(cc(Cl)c(Cl)c1Cl)c2cc(Cl)c(Cl)cc2Cl                                                      :     26.2766:     29.0500:     27.2420:      1.8080:      2.1124:     YES     : 249
+:O=C1C=3CCCC=3NC(=O)N1C2CCCCC2                                                                 :     23.7873:     29.7000:     24.6733:      5.0267:     16.1582:     NO      : 252
+:O=[N+]([O-])c1c(C)c(C)c(C)c(c1C(C)(C)C)[N+]([O-])=O                                           :     20.4650:     20.4000:     21.2451:     -0.8451:      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                        :     10.9704:     19.6700:     11.4478:      8.2222:     33.1141:     NO      : 265
+:O=C1N(C(=O)OC1(C)C=C)c2cc(Cl)cc(Cl)c2                                                         :     22.1594:     20.2900:     22.9935:     -2.7035:      3.1645:     YES     : 267
+:Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@@H](Cl)[C@@H](Cl)[C@H]1Cl                                       :     18.9539:     21.1600:     19.6858:      1.4742:      4.0991:     YES     : 269
+:[O-][N+](=O)c1c(C)c(C)cc([N+]([O-])=O)c1NC(CC)CC                                              :     22.0970:     22.5900:     22.9291:     -0.3391:      2.1265:     YES     : 274
+:O=C(Nc1ccccc1)C=2SCCOC=2C                                                                     :     21.9522:     26.2300:     22.7797:      3.4503:     11.0947:     YES     : 281
+:COP(=S)(OC)SCN2C(=O)c1ccccc1C2=O                                                              :     25.8667:     30.4600:     26.8190:      3.6410:      9.1157:     YES     : 292
+:O=C(OCC)c1cn2nc(cc2nc1C)OP(=S)(OCC)OCC                                                        :     26.9493:     31.6000:     27.9361:      3.6639:     10.1600:     YES     : 293
+:ClC1=C(OP(=O)(OC)OC)[C@H]2CC=C[C@@H]12                                                        :     17.1154:     13.7800:     17.7887:     -4.0087:      8.1396:     YES     : 298
+:CCCN(CC1CC1)c2c(cc(cc2[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O                                      :     21.6760:     17.3600:     22.4947:     -5.1347:      6.2341:     YES     : 303
+:Clc1ccc(NC(=O)CC)cc1Cl                                                                        :     22.1608:     22.6800:     22.9950:     -0.3150:      0.0756:     YES     : 310
+:ClCC(=O)N(COCCCC)c1c(cccc1CC)CC                                                               :     24.1895:     23.8200:     25.0883:     -1.2683:      1.1322:     YES     : 313
+:Clc2ccccc2C(C(Cl)Cl)c1ccc(Cl)cc1                                                              :     22.7744:     24.9400:     23.6281:      1.3119:      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              :     14.8481:     25.1500:     15.4492:      9.7008:     32.1292:     NO      : 316
+:Fc1ccc(cc1Cl)N(C(=O)c2ccccc2)[C@@H](C)C(=O)OC                                                 :     25.9988:     25.9000:     26.9553:     -1.0553:      4.1609:     YES     : 318
+:S=P(OCC)(Oc1ccc(C#N)cc1)c2ccccc2                                                              :     31.7562:     28.4300:     32.8962:     -4.4662:      6.1449:     YES     : 320
+:O=C(SCC)N1CCCCCC1                                                                             :     16.7282:     11.9200:     17.3892:     -5.4692:      1.1261:     YES     : 326
+:[O-][N+](=O)c1ccc(cc1)Oc2ccc(cc2[N+]([O-])=O)C(F)(F)F                                         :     24.5971:     26.5900:     25.5089:      1.0811:      4.1683:     YES     : 337
+:N#Cc3cncc3c1cccc2OC(F)(F)Oc12                                                                 :     24.5357:     28.9300:     25.4455:      3.4845:     12.1754:     YES     : 340
+:Clc1ccc(cc1)[C@H](C(C)C)C(=O)O[C@H](C#N)c3cccc(Oc2ccccc2)c3                                   :     41.2917:     34.6500:     42.7357:     -8.0857:      9.2302:     YES     : 344
+:CC(C)(C)C(=O)N(Cc1ccccc1)C(C)C                                                                :     16.3272:     15.3000:     16.9754:     -1.6754:      2.1123:     YES     : 346
+:Clc2cc(Cl)ccc2c1ccc(Cl)cc1                                                                    :     19.0547:     18.1500:     19.7898:     -1.6398:      1.0708:     YES     : 348
+:Cc1csc(C)c1N(C(C)COC)C(=O)CCl                                                                 :     18.1008:     19.5500:     18.8055:      0.7445:      9.1231:     YES     : 351
+:O=P(N(C)C)(N(C)C)n1nc(nc1N)c2ccccc2                                                           :     21.9545:     27.0200:     22.7821:      4.2379:     12.1651:     YES     : 363
+:Cc1cc(ccc1S(=O)C)OP(=O)(NC(C)C)OCC                                                            :     27.4096:     31.0300:     28.4111:      2.6189:      5.1316:     YES     : 368
-:CC(C)OC(=O)Nc1ccccc1                                                                          :     14.8004:     11.3600:     15.3999:     -4.0399:      2.0723:     YES     : 15
-:CCN(C(=O)SCC)C1CCCCC1                                                                         :     17.3138:     13.5600:     17.9935:     -4.4335:      3.1094:     YES     : 16
-:CCOP(=S)(OCC)Oc1cnc2ccccc2n1                                                                  :     22.3493:     23.1000:     23.1894:     -0.0894:      5.1162:     YES     : 29
-:S=P(SCSP(=S)(OCC)OCC)(OCC)OCC                                                                 :     22.6468:     26.6900:     23.4964:      3.1936:      8.1269:     YES     : 41
-:COc1ccc(cc1)C(c2ccc(OC)cc2)C(Cl)(Cl)Cl                                                        :     26.5675:     29.3800:     27.5421:      1.8379:      4.1278:     YES     : 48
-:FC(F)(F)c1cc(ccc1)N2N=CC(NC)=C(Cl)C2=O                                                        :     21.0261:     29.9900:     21.8240:      8.1660:     18.1400:     NO      : 50
-:O=C(SCCC)N(CCCC)CC                                                                            :     15.1131:     10.1800:     15.7226:     -5.5426:      0.0960:     YES     : 58
-:COc1cc(Cl)c(cc1Cl)OC                                                                          :     17.1687:     11.8500:     17.8438:     -5.9938:      2.0584:     YES     : 60
-:Clc1c([N+]([O-])=O)c(Cl)c(Cl)cc1Cl                                                            :     16.2742:     13.5400:     16.9207:     -3.3807:      0.0740:     YES     : 61
-:[O-][N+](=O)c1cc(cc([N+]([O-])=O)c1N(CCC)CCC)C(F)(F)F                                         :     20.0368:     15.2300:     20.8033:     -5.5733:      2.2119:     YES     : 65
-:CCOP(=S)(OCC)OP(=S)(OCC)OCC                                                                   :     21.1311:     15.5500:     21.9324:     -6.3824:      0.1324:     YES     : 67
-:CSc1nc(NC)nc(NC(C)C)n1                                                                        :     16.7192:     19.6400:     17.3799:      2.2601:      6.1073:     YES     : 76
-:CCN(CC)c1nc(C)cc(OP(=S)(OC)OC)n1                                                              :     19.1706:     20.3000:     19.9094:      0.3906:      3.1510:     YES     : 79
-:OC(c1ccc(Cl)cc1)(c2ccc(Cl)cc2)C(Cl)(Cl)Cl                                                     :     24.5434:     21.3300:     25.4534:     -4.1234:      3.1132:     YES     : 82
-:CCN(CC)c1nc(C)cc(OP(=S)(OCC)OCC)n1                                                            :     19.4043:     21.5900:     20.1505:      1.4395:      3.1563:     YES     : 84
-:CN(C)S(=O)(=O)N(SC(Cl)(Cl)F)c1ccc(C)cc1                                                       :     22.9708:     23.4500:     23.8308:     -0.3808:      6.1265:     YES     : 92
-:CC1(OC(=O)N(C1=O)c2cc(Cl)cc(Cl)c2)C(=O)OCC                                                    :     25.1848:     23.8300:     26.1154:     -2.2854:      4.1643:     YES     : 93
-:Clc1cc(I)c(Cl)cc1OP(=S)(OC)OC                                                                 :     23.0067:     24.3300:     23.8678:      0.4622:      9.0903:     YES     : 95
-:Brc1cc(Cl)c(OP(=O)(OCC)SCCC)cc1                                                               :     23.6818:     24.6500:     24.5644:      0.0856:      3.1109:     YES     : 97
-:CC(C)(C)/N=C2\SCN(c1ccccc1)C(=O)N2C(C)C                                                       :     23.6275:     24.8700:     24.5084:      0.3616:     21.1215:     NO      : 99
-:Clc1ccc(cc1)S(=O)(=O)Oc2ccc(Cl)cc2                                                            :     25.6366:     25.0500:     26.5816:     -1.5316:      5.0974:     YES     : 101
-:CSc1nc(NCCCOC)nc(NC(C)C)n1                                                                    :     20.1380:     25.6300:     20.9076:      4.7224:      8.1332:     YES     : 103
-:Clc1cc(OCCOC(=O)C(C)(Cl)Cl)c(Cl)cc1Cl                                                         :     24.9100:     25.6800:     25.8318:     -0.1518:      1.1263:     YES     : 104
-:Clc1ccc(cc1)C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl                                                        :     25.4834:     27.2200:     26.4235:      0.7965:      3.1105:     YES     : 111
-:O=P(Sc1ccccc1)(Sc2ccccc2)OCC                                                                  :     21.5904:     27.9400:     22.4064:      5.5336:     12.0842:     YES     : 114
-:ClC2=C(Cl)[C@]3(Cl)C1COS(=O)(=O)OCC1[C@@]2(Cl)C3(Cl)Cl                                        :     17.4387:     29.0500:     18.1223:     10.9277:     27.1173:     NO      : 116
-:OC(c1ccc(Br)cc1)(c2ccc(Br)cc2)C(=O)OC(C)C                                                     :     22.9547:     29.3000:     23.8142:      5.4858:     14.1257:     YES     : 117
-:COP(=S)(OC)SCN1N=Nc2ccccc2C1=O                                                                :     27.2049:     31.4100:     28.1998:      3.2102:     12.1496:     YES     : 121
-:[O-][N+](=O)c1cc(cc([N+]([O-])=O)c1N(CCCC)CC)C(F)(F)F                                         :     16.3304:     15.2300:     16.9787:     -1.7487:      3.2031:     YES     : 133
-:CC(C)n1nc(OP(=S)(OCC)OCC)nc1Cl                                                                :     15.5065:     18.5400:     16.1285:      2.4115:      4.1483:     YES     : 138
-:C[C@@H]2CN(CC(C)Cc1ccc(cc1)C(C)(C)C)C[C@H](C)O2                                               :     19.5181:     19.2200:     20.2680:     -1.0480:      7.1563:     YES     : 139
-:ClCC(=O)N(CCOCCC)c1c(cccc1CC)CC                                                               :     23.5211:     24.6700:     24.3986:      0.2714:      1.1262:     YES     : 160
-:O=C(OC)\C(=N\OC)c2ccccc2COc1ccccc1C                                                           :     24.4655:     25.0400:     25.3731:     -0.3331:     17.1091:     NO      : 161
-:CCCc1cc2OCOc2cc1COCCOCCOCCCC                                                                  :     23.5333:     27.4600:     24.4112:      3.0488:      9.1475:     YES     : 164
-:CC(C)Oc1cccc(c1)NC(=O)c2ccccc2C                                                               :     25.3403:     27.9100:     26.2758:      1.6342:      3.1129:     YES     : 165
-:O=C(OCC)NCCOc1ccc(cc1)Oc2ccccc2                                                               :     26.5458:     29.5700:     27.5198:      2.0502:      4.1102:     YES     : 169
-:Clc1ccc(cc1)N(C(C)C)C(=O)CSP(=S)(OC)OC                                                        :     29.3495:     30.6800:     30.4128:      0.2672:      6.1374:     YES     : 171
-:CN(c1ccccc1)C(=O)COc2nc3ccccc3s2                                                              :     28.2497:     31.2900:     29.2780:      2.0120:     11.1142:     YES     : 172
-:Clc1ccc(cc1)Oc2ccc(c(Cl)c2)C4(Cn3ncnc3)OCC(C)O4                                               :     26.0004:     35.4000:     26.9569:      8.4431:     25.1422:     NO      : 178
-:O=C4C=1CCCCC=1C(=O)N4c2cc3c(cc2F)OCC(=O)N3CC#C                                                :     29.2395:     35.5000:     30.2992:      5.2008:     26.2281:     NO      : 179
-:O=C(OCCCCC)COc1cc(c(F)cc1Cl)N3C(=O)C=2CCCCC=2C3=O                                             :     28.0844:     36.3400:     29.1074:      7.2326:     21.2050:     NO      : 180
-:CN(C)P(F)(=O)N(C)C                                                                            :      8.4488:      5.6200:      8.8458:     -3.2258:      3.0848:     YES     : 181
-:Clc1ccc(C[C@@H](Cl)C(=O)OC)cc1                                                                :     16.6156:     13.5700:     17.2730:     -3.7030:      0.0789:     YES     : 187
-:CNC(=O)N(C)c1nc2ccccc2s1                                                                      :     16.7880:     16.3400:     17.4509:     -1.1109:      8.0863:     YES     : 193
-:Clc2ccc(Cl)cc2c1ccc(Cl)cc1                                                                    :     19.0547:     18.1900:     19.7898:     -1.5998:      1.0708:     YES     : 200
-:Clc2ccc(Cl)cc2c1cc(Cl)ccc1Cl                                                                  :     20.6909:     19.4800:     21.4782:     -1.9982:      1.0781:     YES     : 207
-:O=C1NCCN1C(=O)NCC(C)C                                                                         :     19.8763:     19.2400:     20.6376:     -1.3976:      7.0991:     YES     : 208
-:O=S(C)(=O)c1cc(c(c(c1)[N+]([O-])=O)N(CCC)CCC)[N+]([O-])=O                                     :     25.4195:     30.9200:     26.3575:      4.5625:      4.1677:     YES     : 210
-:Clc1cccc(c1Cl)c2cncc2C#N                                                                      :     24.3547:     32.3700:     25.2588:      7.1112:      5.1178:     YES     : 212
-:Cc1cc(OP(=S)(OCC)OCC)nc(n1)N(C)C                                                              :     20.4899:     20.5900:     21.2708:     -0.6808:      5.1455:     YES     : 215
-:CCOP(=S)(OCC)SCS(=O)(=O)CC                                                                    :     22.4570:     23.1500:     23.3006:     -0.1506:      2.1075:     YES     : 227
-:FC(F)(F)c1cccc(c1)N2CC(CCl)C(Cl)C2=O                                                          :     18.5272:     24.3100:     19.2455:      5.0645:     15.1287:     YES     : 231
-:ClC(Cl)C(c1ccc(CC)cc1)c2ccc(cc2)CC                                                            :     26.8289:     24.8100:     27.8119:     -3.0019:      2.1172:     YES     : 233
-:O=S(=O)(CCSP(=S)(OCC)OCC)CC                                                                   :     24.4768:     26.1600:     25.3848:      0.7752:      5.1107:     YES     : 238
-:Cc1cc(ccc1S(=O)C)OP(=S)(OC)OC                                                                 :     24.2850:     28.0600:     25.1869:      2.8731:      4.1140:     YES     : 245
-:O=C(O)COc1nc(F)c(Cl)c(N)c1Cl                                                                  :     18.4683:     28.4500:     19.1847:      9.2653:      5.1111:     YES     : 247
-:O=C1C(=NN=C(C)N1N)c2ccccc2                                                                    :     23.8174:     28.6300:     24.7043:      3.9257:     10.1478:     YES     : 248
-:Clc2c(C(=O)NCc1ccc(cc1)C(C)(C)C)n(C)nc2CC                                                     :     24.7323:     29.3200:     25.6484:      3.6716:      7.1718:     YES     : 251
-:[O-][N+](=O)c1cc2c(c(c1C)[N+]([O-])=O)C(C)(C)CC2(C)C                                          :     21.1961:     19.4600:     21.9995:     -2.5395:      5.1480:     YES     : 253
-:ClCC(=O)N(CC=C)CC=C                                                                           :      8.7211:      8.7800:      9.1269:     -0.3469:      4.0824:     YES     : 259
-:ClC(Cl)(Cl)c1nc(OCC)sn1                                                                       :     10.6047:     10.4200:     11.0705:     -0.6505:      8.0790:     YES     : 260
-:CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n2cncn2                                                          :     22.9268:     22.2200:     23.7854:     -1.5654:      8.1213:     YES     : 272
-:CN(C)C(=O)SCCCCOc1ccccc1                                                                      :     22.0233:     23.7900:     22.8531:      0.9369:      2.0939:     YES     : 276
-:CC(C)(C)c1ccc(OCC(C)OS(=O)OCCCl)cc1                                                           :     22.0739:     25.6000:     22.9053:      2.6947:      7.1185:     YES     : 279
-:Clc1ccc(cc1)C(C(Cl)Cl)c2ccc(Cl)cc2                                                            :     23.3517:     26.5900:     24.2238:      2.3662:      1.1086:     YES     : 282
-:CSc1ccc(OP(=S)(OCC)SCCC)cc1                                                                   :     25.1231:     26.8700:     26.0516:      0.8184:      3.1155:     YES     : 283
-:Clc1ccc(c(Cl)c1)[C@]3(Cn2ncnc2)OC[C@@H](CC)O3                                                 :     19.4001:     26.8100:     20.1463:      6.6637:     19.1113:     NO      : 284
-:O=S(C)c1ccc(OP(=S)(OCC)OCC)cc1                                                                :     24.2531:     27.9400:     25.1539:      2.7861:      1.1211:     YES     : 286
-:CCCN(CCC)C(=O)SCC                                                                             :     12.8522:      8.5400:     13.3896:     -4.8496:      2.0777:     YES     : 295
-:N#Cc1c(Cl)cccc1Cl                                                                             :     15.9556:      9.7500:     16.5919:     -6.8419:      1.0784:     YES     : 296
-:Clc1cc(NC(=O)N(C)OC)ccc1Br                                                                    :     22.1217:     24.3700:     22.9546:      1.4154:      3.0873:     YES     : 314
-:Clc2ccccc2C(c1ccc(Cl)cc1)C(Cl)(Cl)Cl                                                          :     24.0150:     25.5600:     24.9082:      0.6518:      3.1007:     YES     : 317
-:CCOP(=S)(OCC)Oc1ncn(n1)c2ccccc2                                                               :     20.6005:     28.2300:     21.3849:      6.8451:      6.1423:     YES     : 319
-:S=P(OCC)(Oc1ccc(cc1)[N+]([O-])=O)c2ccccc2                                                     :     24.4403:     30.0600:     25.3471:      4.7129:      5.1228:     YES     : 322
-:CN(C)C2=NC(=O)N(C1CCCCC1)C(=O)N2C                                                             :     25.4226:     30.1400:     26.3607:      3.7793:     11.1462:     YES     : 323
-:c1cc(ccc1)c2ccccc2                                                                            :     16.0924:      9.0000:     16.7331:     -7.7331:      0.0636:     YES     : 325
-:Cl[C@@H]1[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@H](Cl)[C@@H]1Cl                                       :     18.9539:     17.4800:     19.6858:     -2.2058:      4.0991:     YES     : 327
-:ClC2=C(Cl)C3(Cl)C1C=CC(Cl)C1C2(Cl)C3(Cl)Cl                                                    :     14.3060:     18.4900:     14.8898:      3.6002:     19.1313:     NO      : 330
-:COP(=S)(OC)SCC(=O)N(C)C=O                                                                     :     21.2364:     21.4200:     22.0411:     -0.6211:      0.1173:     YES     : 332
-:Cc2ccc(/N=C/N(C)/C=N/c1ccc(C)cc1C)c(C)c2                                                      :     21.4705:     30.2900:     22.2827:      8.0073:     29.1076:     NO      : 341
-:CCC\C(=N\OCC)C=1C(=O)CC(CC=1O)C2CCCSC2                                                        :     23.4014:     33.0500:     24.2751:      8.7749:     25.1470:     NO      : 343
-:Clc1c(OC)c(Cl)c(Cl)c(Cl)c1Cl                                                                  :     17.8500:     15.1900:     18.5467:     -3.3567:      0.0777:     YES     : 345
-:n1c3ccccc3nc1c2ccco2                                                                          :     14.5601:     22.1000:     15.1520:      6.9480:     12.0752:     YES     : 357
-:O=C(c1ccc(Br)cc1)c2ccc(Br)cc2                                                                 :     22.0826:     25.3000:     22.9142:      2.3858:     12.0772:     YES     : 359
-:CC1CS\C(=N/P(=O)(OCC)OCC)S1                                                                   :     17.4903:     25.2900:     18.1756:      7.1144:     18.0901:     NO      : 360
-:Cc1cc(ccc1S(=O)(C)=O)OP(=S)(OC)OC                                                             :     26.5088:     28.5500:     27.4815:      1.0685:      4.1244:     YES     : 365
-:BrC2CC(Cn1cncn1)(OC2)c3ccc(Cl)cc3Cl                                                           :     16.7067:     29.9000:     17.3670:     12.5330:     19.1218:     NO      : 367
#:Clc1nc(NCC)nc(NCC)n1                                                                          :     15.1822:     17.8500:     15.7939:      2.0561:      5.0964:     YES     : 2
#:COP(=S)(NCC)OC(\C)=C/C(=O)OC(C)C                                                              :     17.7728:     17.9700:     18.4671:     -0.4971:     16.1173:     NO      : 3
#:Clc1cc(Cl)ccc1OP(=S)(OCC)OCC                                                                  :     23.0813:     18.8000:     23.9448:     -5.1448:      3.0952:     YES     : 4
#:Clc2nc(NC1CC1)nc(NC(C)C)n2                                                                    :     21.9242:     20.1800:     22.7508:     -2.5708:     11.1272:     YES     : 6
#:O=C2c1ccccc1C(=O)c3ccccc23                                                                    :     21.3115:     21.4900:     22.1186:     -0.6286:      6.0905:     YES     : 10
#:ClC(Cl)C(=O)N(CC=C)CC=C                                                                       :     10.6815:      9.7400:     11.1497:     -1.4097:      3.0976:     YES     : 13
#:CSc1nc(NC(C)C)nc(NC(C)C)n1                                                                    :     17.3130:     20.1300:     17.9926:      2.1374:      6.1313:     YES     : 19
#:CCSCSP(=S)(OCC)OCC                                                                            :     19.7204:     15.4600:     20.4768:     -5.0168:      5.0769:     YES     : 21
#:Nc1nc(NC(C)C)nc(Cl)n1                                                                         :     11.1238:     16.7600:     11.6062:      5.1538:      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                         :     18.2226:     23.2900:     18.9312:      4.3588:     23.1126:     NO      : 30
#:O=C(OCC)C(SP(=S)(OC)OC)c1ccccc1                                                               :     24.8011:     23.3000:     25.7194:     -2.4194:      3.1212:     YES     : 31
#:Clc1cc(Cl)ccc1OP(=S)(OCC)SCCC                                                                 :     27.0939:     24.0400:     28.0853:     -4.0453:      3.1082:     YES     : 33
#:Clc1cc(cc(Cl)c1)N2C(=O)C3(C)CC3(C)C2=O                                                        :     19.3130:     24.3600:     20.0564:      4.3036:     18.1099:     NO      : 36
#:O=C1SC(=NN1CSP(=S)(OC)OC)OC                                                                   :     22.5506:     24.4900:     23.3972:      1.0928:     14.1141:     YES     : 37
#:Clc2cc(Cl)ccc2Oc1ccc(OC(C)C(=O)OC)cc1                                                         :     27.7222:     28.0800:     28.7336:     -0.6536:      3.1323:     YES     : 43
#:Cl\C(Cl)=C/[C@@H]3[C@@H](C(=O)OCc2cccc(Oc1ccccc1)c2)C3(C)C                                    :     23.5863:     31.6800:     24.4659:      7.2141:     22.1631:     NO      : 54
#:Cl\C=C(\Cl)CSC(=O)N(C(C)C)C(C)C                                                               :     10.6441:     15.2900:     11.1111:      4.1789:     16.0997:     NO      : 64
#:Clc1cc(NC(=O)OC(C)C)ccc1                                                                      :     21.1380:     15.4900:     21.9395:     -6.4495:      0.0868:     YES     : 66
#:CC(C)(C)SCSP(=S)(OCC)OCC                                                                      :     19.5864:     16.8300:     20.3385:     -3.5085:      4.1045:     YES     : 69
#:Clc1nc(NC(C)C)nc(NC(C)C)n1                                                                    :     17.7642:     17.6700:     18.4582:     -0.7882:      3.1341:     YES     : 71
#:S=P(Oc1ccc(cc1)C#N)(OC)OC                                                                     :     22.8357:     18.7300:     23.6914:     -4.9614:      7.1137:     YES     : 74
#:Clc1cc(Cl)c(Cl)nc1OP(=S)(OC)OC                                                                :     21.4083:     19.3800:     22.2185:     -2.8385:      6.0989:     YES     : 75
#:ClCC(=O)N(CCOC)c1c(C)cccc1C                                                                   :     19.3916:     19.8000:     20.1374:     -0.3374:      1.0945:     YES     : 77
#:ClCC(=O)N(COC)c1c(cccc1CC)CC                                                                  :     22.5023:     20.0300:     23.3473:     -3.3173:      1.1121:     YES     : 78
#:CCCOP(=S)(OP(=S)(OCCC)OCCC)OCCC                                                               :     24.2719:     20.6200:     25.1733:     -4.5533:      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                :     17.3372:     21.6300:     18.0175:      3.6125:     28.1265:     NO      : 83
#:Clc1cc(ccc1OP(=O)(NC)OC)C(C)(C)C                                                              :     25.4817:     22.9300:     26.4217:     -3.4917:      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                          :     19.8073:     23.5500:     20.5664:      2.9836:     23.1145:     NO      : 91
#:O=P(OC)(OC)OC(\C)=C\C(=O)OC(C)c1ccccc1                                                        :     21.8170:     23.9400:     22.6402:      1.2998:     18.1247:     NO      : 94
#:Clc1cc(C(=C\Cl)\OP(=O)(OOC)OOC)c(Cl)cc1Cl                                                     :     28.1822:     24.3600:     29.2083:     -4.8483:     19.1045:     NO      : 96
#:OC(CCCC)(Cn1cncn1)c2ccc(Cl)cc2Cl                                                              :     16.4792:     24.9200:     17.1323:      7.7877:     10.1269:     YES     : 100
#:O[C@H]([C@H](Cc1ccc(Cl)cc1)n2cncn2)C(C)(C)C                                                   :     21.0211:     25.2100:     21.8190:      3.3910:     11.1286:     YES     : 102
#:OC(c1ccc(Cl)cc1)(c2ccc(Cl)cc2)C(=O)OC(C)C                                                     :     24.5672:     25.8500:     25.4780:      0.3720:      2.1348:     YES     : 105
#:Clc1ccc(cc1Cl)N(C(=O)c2ccccc2)[C@@H](C)C(=O)OCC                                               :     30.3523:     29.4000:     31.4476:     -2.0476:      2.1685:     YES     : 118
#:COP(=S)(OC)O\C=C(/C)C(=O)OC                                                                   :     13.0571:     11.8600:     13.6011:     -1.7411:     12.1090:     YES     : 129
#:Cl/C(Cl)=C(/Cl)CSC(=O)N(C(C)C)C(C)C                                                           :     13.8232:     17.1200:     14.3915:      2.7285:     18.0967:     NO      : 135
#:CSc1nc(NCC)nc(NC(C)C)n1                                                                       :     16.0249:     20.1100:     16.6635:      3.4465:      7.1082:     YES     : 143
#:O=[N+]([O-])c1ccc(cc1Cl)OP(=S)(OC)OC                                                          :     24.2216:     22.8600:     25.1214:     -2.2614:      1.1142:     YES     : 153
#:O=C2CC(OC(=O)C1C(/C=C(\C)C)C1(C)C)C(C)=C2CC#C                                                 :     23.9931:     23.1100:     24.8857:     -1.7757:     25.1738:     NO      : 154
#:CCOP(=S)(OCC)SCC(=O)N(C)C(=O)OCC                                                              :     24.3926:     23.4600:     25.2978:     -1.8378:      0.1460:     YES     : 156
#:FC(F)C(F)(F)OCC(Cn1cncn1)c2ccc(Cl)cc2Cl                                                       :     15.1730:     23.3500:     15.7844:      7.5656:     13.1824:     YES     : 157
#:Clc2cccc(F)c2CN(CC)c1c(cc(cc1[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O                               :     22.4885:     24.1000:     23.3331:      0.7669:      6.2329:     YES     : 158
#:CC(C)(C)C(O)C(Oc1ccc(Cl)cc1)n2cncn2                                                           :     21.3644:     24.2200:     22.1732:      2.0468:      9.1219:     YES     : 159
#:C[Si](Cn1cncn1)(c2ccc(F)cc2)c3ccc(F)cc3                                                       :     11.6541:     26.1900:     12.1533:     14.0367:     16.1560:     NO      : 163
#:CC(C)(C)c1ccc(cc1)CCOc3ncnc2ccccc23                                                           :     24.4861:     28.9700:     25.3943:      3.5757:      9.1352:     YES     : 167
#:CC(C)(C)N2N=CC(SCc1ccc(cc1)C(C)(C)C)=C(Cl)C2=O                                                :     24.9323:     31.8600:     25.8548:      6.0052:     15.1625:     YES     : 174
#:Clc2cc(ccc2Oc1cc(C(=O)OCC(=O)OCC)c(cc1)[N+]([O-])=O)C(F)(F)F                                  :     29.6273:     32.0100:     30.6994:      1.3106:      6.2174:     YES     : 175
#:CC(C)COP(=O)(OCC(C)C)OCC(C)C                                                                  :     12.0864:     11.6500:     12.5994:     -0.9494:      1.1176:     YES     : 184
#:Nc1c(Cl)c(C)cc(Cl)c1Cl                                                                        :     15.4211:     14.2200:     16.0404:     -1.8204:      1.0618:     YES     : 189
#:COc1nc(NCC)nc(NCC)n1                                                                          :     16.6300:     16.6900:     17.2878:     -0.5978:      6.0976:     YES     : 194
#:COc1nc(NCC)nc(NC(C)C)n1                                                                       :     17.9238:     16.7000:     18.6229:     -1.9229:      5.1121:     YES     : 195
#:Clc1nc(NCC)nc(n1)N(CC)CC                                                                      :     15.1957:     17.5300:     15.8078:      1.7222:      7.1049:     YES     : 197
#:O=[N+]([O-])c1cc(cc(c1)C(=O)OC(C)C)C(=O)OC(C)C                                                :     21.5730:     21.6900:     22.3884:     -0.6984:      1.1551:     YES     : 219
#:CC(C)NP(=O)(OCC)Oc1ccccc1C(=O)OC(C)C                                                          :     25.8385:     22.0400:     26.7899:     -4.7499:      3.1324:     YES     : 221
#:Clc1cc(ccc1OP(=S)(OC)OC)[N+]([O-])=O                                                          :     24.5990:     22.4400:     25.5109:     -3.0709:      3.1089:     YES     : 224
#:S=P(N)(Oc1ccccc1C(=O)OC(C)C)OC                                                                :     22.1349:     22.8700:     22.9682:     -0.0982:      5.1072:     YES     : 226
#:Clc1cc(Cl)ccc1C(/OP(=O)(OCC)OCC)=C\Br                                                         :     23.4585:     24.6200:     24.3340:      0.2860:     13.1056:     YES     : 232
#:OC(Cn1cncn1)(c2ccccc2F)c3ccc(F)cc3                                                            :     13.3834:     25.3100:     13.9378:     11.3722:     15.1514:     YES     : 236
#:O=C(OCc2cc(Cc1ccccc1)oc2)[C@@H]3[C@H](/C=C(\C)C)C3(C)C                                        :     19.6186:     27.2600:     20.3717:      6.8883:     30.1566:     NO      : 241
#:O=C(OCC#C)[C@@H](C)Oc1ccc(cc1)Oc2ncc(Cl)cc2F                                                  :     26.0190:     27.7400:     26.9762:      0.7638:     11.1385:     YES     : 244
#:[O-][N+](=O)c1ccc(OP(=O)(OC)OC)cc1                                                            :     23.2578:     19.8300:     24.1270:     -4.2970:      0.1052:     YES     : 256
#:COc1nc(NCC)nc(N[C@H](C)CC)n1                                                                  :     18.9882:     18.3600:     19.7212:     -1.3612:      5.1255:     YES     : 263
#:O=C(Oc1cc(C)c(c(C)c1)N(C)C)NC                                                                 :     22.2233:     18.8300:     23.0594:     -4.2294:      1.1033:     YES     : 264
#:Cc1cc(ccc1SC)OP(=S)(OC)OC                                                                     :     20.8258:     21.5300:     21.6174:     -0.0874:      4.0991:     YES     : 270
#:[O-][N+](=O)c1ccc(OP(=O)(OCC)OCC)cc1                                                          :     23.4915:     21.5700:     24.3681:     -2.7981:      0.1106:     YES     : 271
#:S=P(Oc1ccc(cc1)[N+]([O-])=O)(OCC)OCC                                                          :     20.4414:     22.3200:     21.2208:      1.0992:      5.0972:     YES     : 273
#:CCN(CC)C(=O)C(C)Oc2cccc1ccccc12                                                               :     22.4658:     24.8400:     23.3097:      1.5303:      5.1025:     YES     : 277
#:CCCCN(CCCC)SN(C)C(=O)Oc1cccc2CC(C)(C)Oc12                                                     :     29.7598:     28.7000:     30.8362:     -2.1362:      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~~:     12.0449:     28.7200:     12.5566:     16.1634:     49.0829:     NO      : 288
#:CCOP(=S)(OCC)OC=1C=CC(=O)N(N=1)c2ccccc2                                                       :     27.3161:     30.1700:     28.3146:      1.8554:      8.1838:     YES     : 291
#:O=P(OC)(OC)OC(/C)=C/C(=O)OC                                                                   :     13.5644:     11.2300:     14.1245:     -2.8945:     17.0932:     NO      : 297
#:CCCSP(=O)(SCCC)OCC                                                                            :     18.5163:     14.4000:     19.2343:     -4.8343:      3.0892:     YES     : 299
#:CSc1nc(NCC)nc(NC(C)(C)C)n1                                                                    :     16.8063:     20.6100:     17.4698:      3.1402:      7.1224:     YES     : 306
#:Clc2cc(OP(=S)(OC)c1ccccc1)c(Cl)cc2Br                                                          :     29.7659:     30.1900:     30.8425:     -0.6525:      3.1290:     YES     : 321
#:CCOP(=S)(OCC)SCN1N=Nc2ccccc2C1=O                                                              :     28.2484:     32.0100:     29.2766:      2.7334:     12.1570:     YES     : 324
#:O=C1C(=NN=C(SC)N1N)C(C)(C)C                                                                   :     19.2704:     20.3300:     20.0124:      0.3176:     12.1485:     YES     : 331
#:O=C2CC(OC(=O)[C@@H]1[C@@H](/C=C(\C)C)C1(C)C)C(C)=C2CC=C                                       :     17.6626:     22.2900:     18.3534:      3.9366:     25.1688:     NO      : 333
#:Clc2ccccc2/C(=C(/Cl)Cl)c1ccc(Cl)cc1                                                           :     21.5973:     22.6400:     22.4135:      0.2265:     14.0807:     YES     : 334
#:OC(c1ccc(Cl)cc1)(c2ccc(Cl)cc2)C(=O)OCC                                                        :     24.1762:     25.9000:     25.0746:      0.8254:      2.1191:     YES     : 336
#:OC(\C(=C/c1ccc(Cl)cc1Cl)n2cncn2)C(C)(C)C                                                      :     21.0234:     27.0300:     21.8213:      5.2087:     23.1228:     NO      : 338
#:COc1c(cc(c(C)c1[N+]([O-])=O)[N+]([O-])=O)C(C)(C)C                                             :     21.8251:     18.6200:     22.6486:     -4.0286:      2.1365:     YES     : 349
#:CCCN(CCC)C(=O)SCc1ccccc1                                                                      :     18.0868:     19.5100:     18.7911:      0.7189:      3.0889:     YES     : 350
#:Clc1ccc(NC(=O)C(C)(C)CCC)cc1                                                                  :     22.2830:     20.0200:     23.1210:     -3.1010:      1.1001:     YES     : 352
#:ClC2=C(Cl)[C@@]3(Cl)C1C(C(Cl)OC1Cl)[C@]2(Cl)C3(Cl)Cl                                          :     14.8965:     20.5500:     15.4991:      5.0509:     24.1107:     NO      : 353
#:Clc1cc(OP(=S)(CC)OCC)c(Cl)cc1Cl                                                               :     24.6329:     21.1000:     25.5458:     -4.4458:      0.1149:     YES     : 354
#:Clc1c(C(=O)OC)c(Cl)c(Cl)c(C(=O)OC)c1Cl                                                        :     24.5164:     21.2500:     25.4256:     -4.1756:      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                :     19.6789:     23.6200:     20.4339:      3.1861:     24.1217:     NO      : 358
#:Clc2cc(c1cc(Cl)c(Cl)cc1Cl)c(Cl)cc2Cl                                                          :     25.1658:     25.6400:     26.0957:     -0.4557:      2.0974:     YES     : 361
#:OC(C(Cc1ccc(Cl)cc1Cl)n2cncn2)C(C)(C)C                                                         :     19.0619:     25.9500:     19.7973:      6.1527:     13.1274:     YES     : 362
#:O=P(Oc1ccccc1)(Oc2ccccc2)Oc3ccccc3                                                            :     31.0375:     28.6500:     32.1546:     -3.5046:      8.1222:     YES     : 366
