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=2
The number of active SMILES attributes (ASA) =227

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%) =94

Defect of Split = 373.96

Intercept (c0) and slope (c1) calculated for each set individually:
Training set   : c0=  -3.18914 c1=   1.27216
InvTraining set: c0=  -5.42014 c1=   1.40738
Calibration set: c0=   8.20022 c1=   0.68072

Slope and intesept calculated with training set give the model:

Endpoint =  -3.1891405 ( 0.3502899) +    1.2721552 ( 0.0161054) * DCW(2,15)

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          =    0.3085
r02         =    0.1252
rr02        =    0.1144
(r2-r02)/r2 =    0.5943 should be < 0.1 [1]
(r2-rr02)/r2=    0.6290 should be < 0.1 [1]
k           =    1.0107 should be 0.85 <  k < 1.15 [1]
kk          =    0.9496 should be 0.85 < kk < 1.15 [1]
Rm2(test)   =    0.1764 should be > 0.5 [2]

n           =      90
r2          =    0.3085
r02         =    0.1144
rr02        =    0.1252
(r2-r02)/r2 =    0.6290 should be < 0.1 [1]
(r2-rr02)/r2=    0.5943 should be < 0.1 [1]
k           =    0.9496 should be 0.85 <  k < 1.15 [1]
kk          =    1.0107 should be 0.85 < kk < 1.15 [1]
R*m2(test)  =    0.1726 should be > 0.5 [2]

Average Rm2 = 0.1745 should be larger 0.5 [3]
Delta Rm2 = 0.0038 should be lower 0.2 [3]
$$$
        :  n :  R2   :  CCC  :  IIC  :  CII  :  Q2   : 5-fold:  Q2F1 :  Q2F2 :  Q2F3 : <Rm2> :  RMSE  :    MAE :  F     
       A:  92: 0.6482: 0.7865: 0.5416: 0.7997: 0.6221: 0.6126:       :       :       :       :    4.14:    2.98:      166
       P:  87: 0.6340: 0.7522: 0.6162: 0.7717: 0.6138: 0.6080:       :       :       :       :    4.28:    3.25:      147
       C:  90: 0.3085: 0.5496: 0.4626: 0.7421: 0.2777: 0.2680: 0.0707: 0.0550: 0.5449: 0.1745:    4.72:    3.86:       39

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 ] =       8.7088
 AD = Applicability domain

 :SMILES                                                                                        :   DCW(2,15):        Expr:        Calc:   Expr-Calc:DefectSMILES:     AD      : ID 
+:CCc1nc(OCC)cc(OP(=S)(OC)OC)n1                                                                 :     13.5837:     17.9200:     14.0914:      3.8286:      1.1620:     YES     : 1
+:Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@@H]1Cl                                        :     19.7539:     20.3100:     21.9409:     -1.6309:      2.1186:     YES     : 7
+:CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC                                                              :     19.3295:     21.5400:     21.4009:      0.1391:      1.1484:     YES     : 11
+:CCOP(=S)(OCC)SCCl                                                                             :     13.7079:     10.5300:     14.2494:     -3.7194:      1.0755:     YES     : 14
+:c1ccccc1Nc2ccccc2                                                                             :     16.2579:     14.5500:     17.4934:     -2.9434:      3.0657:     YES     : 17
+:[O-][N+](=O)c1cc(cc([N+]([O-])=O)c1N(CC(=C)C)CC)C(F)(F)F                                      :     16.3654:     15.0000:     17.6302:     -2.6302:      2.2272:     YES     : 20
+:Clc2ccccc2CN1OCC(C)(C)C1=O                                                                    :     17.6571:     17.0000:     19.2734:     -2.2734:      3.1435:     YES     : 24
+:Cc1cc(OP(=S)(OCC)OCC)nc(n1)C(C)C                                                              :     19.0634:     17.1400:     21.0625:     -3.9225:      1.1683:     YES     : 25
+:Clc1ccc(NC(=O)N(C)OC)cc1Cl                                                                    :     22.5932:     22.4400:     25.5530:     -3.1130:      0.0945:     YES     : 27
+:O=C2OC(=NN2c1cc(OC(C)C)c(Cl)cc1Cl)C(C)(C)C                                                    :     22.1535:     25.0600:     24.9936:      0.0664:      7.1875:     YES     : 38
+:O=C(Nc1ccccc1)c2ccccc2I                                                                       :     23.2478:     29.1400:     26.3857:      2.7543:      4.0944:     YES     : 46
+:OC(Cn1cncn1)(CCc2ccc(Cl)cc2)C(C)(C)C                                                          :     17.1167:     29.5100:     18.5860:     10.9240:      5.1706:     YES     : 49
+:CC=1OCCS(=O)(=O)C=1C(=O)Nc2ccccc2                                                             :     27.2470:     31.0000:     31.4733:     -0.4733:      5.1602:     YES     : 52
+:Cl\C(Cl)=C/C3C(C(=O)OC(C#N)c2cccc(Oc1ccccc1)c2)C3(C)C                                         :     22.1165:     33.1900:     24.9465:      8.2435:      9.3614:     NO      : 55
+:CC(C)CN(CC(C)C)C(=O)SCC                                                                       :     12.8668:      9.4900:     13.1795:     -3.6895:      1.1108:     YES     : 57
+:ClC(Cl)(Cl)c1cccc(Cl)n1                                                                       :     13.8990:     10.8900:     14.4925:     -3.6025:      2.0636:     YES     : 59
+:Clc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl                                                                  :     15.9595:     14.6900:     17.1138:     -2.4238:      0.0616:     YES     : 62
+:S=P(SC1OCCOC1SP(=S)(OCC)OCC)(OCC)OCC                                                          :     17.5133:     17.5100:     19.0905:     -1.5805:      6.1954:     YES     : 70
+:Clc1cc(cc(Cl)c1N)[N+]([O-])=O                                                                 :     17.8485:     17.8900:     19.5169:     -1.6269:      1.0938:     YES     : 72
+:CC(C)OC(=O)\C=C(/C)\C=C\C[C@@H](C)CCCC(C)(C)OC                                                :     18.7135:     21.7100:     20.6173:      1.0927:     14.2550:     NO      : 85
+:CN(C)S(=O)(=O)N(SC(Cl)(Cl)F)c1ccccc1                                                          :     19.8243:     21.6800:     22.0305:     -0.3505:      4.1274:     YES     : 87
+:CS(=O)(=O)Oc1cc2c(cc1)OC(OCC)C2(C)C                                                           :     20.8645:     21.8400:     23.3537:     -1.5137:      2.1570:     YES     : 88
+:Clc2cc(Cl)ccc2Oc1ccc(cc1)[N+]([O-])=O                                                         :     22.6945:     26.1200:     25.6817:      0.4383:      1.1077:     YES     : 106
+:CSc1cc(Cl)c(cc1Cl)OP(=O)(OCC)OCC                                                              :     22.6837:     26.5200:     25.6680:      0.8520:      4.1064:     YES     : 108
+:Fc1ccc(cc1Cl)N(C(=O)c2ccccc2)[C@@H](C)C(=O)OC(C)C                                             :     25.4808:     26.7000:     29.2264:     -2.5264:      4.1889:     YES     : 110
+:Clc1ccc(SCSP(=S)(OCC)OCC)cc1                                                                  :     24.3906:     27.1900:     27.8395:     -0.6495:      2.1083:     YES     : 112
+:O=S(=O)(Cc1ccc(Cl)cc1)c2ccc(Cl)cc2                                                            :     23.1889:     28.8800:     26.3108:      2.5692:      3.1015:     YES     : 115
+:CCOP(=S)(OCC)SCN1c2ccc(Cl)cc2OC1=O                                                            :     25.6322:     31.2200:     29.4190:      1.8010:      3.1921:     YES     : 120
+:OC(c1ccccc1Cl)(c2cncnc2)c3ccc(Cl)cc3                                                          :     27.2104:     31.6500:     31.4267:      0.2233:      0.1793:     YES     : 122
+:O=C(N(CCOc1c(Cl)cc(Cl)cc1Cl)C(C)C)n2ccnc2                                                     :     27.9714:     33.0700:     32.3949:      0.6751:      3.1678:     YES     : 123
+:CCOP(=S)(OCC)Oc1ccc2c(c1)OC(=O)C(Cl)=C2C                                                      :     28.4200:     33.2200:     32.9655:      0.2545:      0.2008:     YES     : 124
+:COP(=O)(OC)O\C=C(\Cl)Cl                                                                       :     15.1759:      7.8000:     16.1169:     -8.3169:      8.1171:     YES     : 126
+:O=C(SCCC)N(CCC)CCC                                                                            :     14.4872:      9.8200:     15.2408:     -5.4208:      0.0960:     YES     : 127
+:Nc1cc(Cl)cc(Cl)c1                                                                             :     14.2644:     11.2000:     14.9575:     -3.7575:      0.0540:     YES     : 128
+:Oc2ccccc2c1ccccc1                                                                             :     15.4539:     12.4700:     16.4707:     -4.0007:      0.0644:     YES     : 130
+:O=C1NC(=O)[C@@H]2CC=CC[C@H]12                                                                 :     15.7327:     13.3900:     16.8253:     -3.4353:      3.1411:     YES     : 131
+:O=C(Oc1ccccc1C(C)CC)NC                                                                        :     15.2016:     14.6000:     16.1497:     -1.5497:      0.0834:     YES     : 132
+:Cc2cc(C)nc(Nc1ccccc1)n2                                                                       :     20.8347:     17.2800:     23.3158:     -6.0358:      4.1139:     YES     : 136
+:CC(C)OP(=O)(SCc1ccccc1)OC(C)C                                                                 :     18.7622:     18.4400:     20.6793:     -2.2393:      1.1223:     YES     : 137
+:Cl[C@@H]1[C@H](Cl)[C@H](Cl)[C@H](Cl)[C@@H](Cl)[C@H]1Cl                                        :     19.7539:     20.7800:     21.9409:     -1.1609:      2.1186:     YES     : 146
+:Clc2ccc(OS(=O)(=O)c1ccccc1)cc2                                                                :     21.4175:     22.5400:     24.0573:     -1.5173:      4.0980:     YES     : 151
+:Fc3ccc(NC(=O)c2cccnc2Oc1cccc(c1)C(F)(F)F)c(F)c3                                               :     23.8601:     28.4500:     27.1646:      1.2854:      3.2797:     YES     : 166
+:CCC\C(=N\OCC)C1=C(O)CC(CC(C)SCC)CC1=O                                                         :     24.4557:     29.6300:     27.9223:      1.7077:      8.2390:     YES     : 170
+:Cl\C(Cl)=C/[C@@H]3[C@H](C(=O)O[C@@H](C#N)c2cccc(Oc1ccccc1)c2)C3(C)C                           :     30.2018:     33.3500:     35.2322:     -1.8822:      8.3693:     YES     : 177
+:O=S(CCSP(=S)(OCC)OCC)CC                                                                       :     15.7758:      8.4100:     16.8801:     -8.4701:      1.1106:     YES     : 182
+:Clc1cc(Cl)c(Cl)c(Cl)c1Cl                                                                      :     15.0723:     11.1100:     15.9851:     -4.8751:      0.0535:     YES     : 183
+:Cc1cc(OC(=O)NC)cc(C)c1Br                                                                      :     14.4310:     13.2500:     15.1694:     -1.9194:      3.0849:     YES     : 186
+:S=P(Oc1cnccn1)(OCC)OCC                                                                        :     15.0055:     14.0400:     15.9002:     -1.8602:      1.1321:     YES     : 188
+:COP1(=S)Oc2ccccc2CO1                                                                          :     15.5059:     16.1400:     16.5368:     -0.3968:      7.0829:     YES     : 192
+:CN(C)C(=O)NC1CCCCCCC1                                                                         :     16.8325:     17.9500:     18.2245:     -0.2745:      1.1247:     YES     : 198
+:Nc1nc(NC(C)CC)nc(Cl)n1                                                                        :     18.9587:     18.3200:     20.9293:     -2.6093:      1.1389:     YES     : 201
+:Clc1c(N)cc(Cl)c(Cl)c1Cl                                                                       :     17.8917:     18.5500:     19.5719:     -1.0219:      0.0629:     YES     : 202
+:Cc1cc(ccc1S(=O)(C)=O)OP(=O)(NC(C)C)OCC                                                        :     20.9909:     31.3400:     23.5146:      7.8254:      3.1562:     YES     : 211
+:Clc4ccc(N1C(=O)c3cc(F)ccc3N=C1n2cncn2)c(Cl)c4                                                 :     24.4112:     32.6200:     27.8658:      4.7542:     15.2510:     NO      : 213
+:Clc3ccc(CCC(Cn1cncn1)(C#N)c2ccccc2)cc3                                                        :     24.4404:     34.0200:     27.9029:      6.1171:      4.2607:     YES     : 214
+:Oc1ccc(CC(C)NC)cc1                                                                            :     18.2989:     21.0100:     20.0899:      0.9201:      0.0633:     YES     : 216
+:CC(C)(C)C1=NN=C(SC)N(/N=C/C(C)C)C1=O                                                          :     19.3199:     21.0600:     21.3888:     -0.3288:     13.2434:     NO      : 217
+:Cc3cc(C)nn3c1nc2ccccc2n1                                                                      :     11.7498:     21.7300:     11.7585:      9.9715:      8.1217:     YES     : 220
+:Clc1cc(C)c(OCC(=O)OCCOCCCC)cc1                                                                :     20.8622:     22.6100:     23.3509:     -0.7409:      0.1304:     YES     : 225
+:OC(C)(c1ccc(Cl)cc1)c2ccc(Cl)cc2                                                               :     19.9490:     23.2900:     22.1891:      1.1009:      0.0985:     YES     : 228
+:CCCCSP(=O)(SCCCC)SCCCC                                                                        :     21.0528:     24.0800:     23.5933:      0.4867:      0.1372:     YES     : 230
+:CCOP(=S)(OCC)N2C(=O)c1ccccc1C2=O                                                              :     20.1496:     24.8200:     22.4443:      2.3757:      3.1456:     YES     : 234
+:Clc1ccc(cc1)C2SC(=O)N(C2C)C(=O)NC3CCCCC3                                                      :     22.0393:     26.4800:     24.8483:      1.6317:      7.1895:     YES     : 239
+:Clc2ccc(c1cc(Cl)c(Cl)cc1Cl)c(Cl)c2Cl                                                          :     20.6196:     26.8400:     23.0422:      3.7978:      2.0982:     YES     : 240
+:FC(F)(F)c1cc(ccc1)C(c2ccccc2)(c3ccccc3)n4cncn4                                                :     21.7361:     28.3900:     24.4626:      3.9274:     11.2539:     NO      : 246
+:Clc1c(cc(Cl)c(Cl)c1Cl)c2cc(Cl)c(Cl)cc2Cl                                                      :     24.6200:     29.0500:     28.1314:      0.9186:      2.1124:     YES     : 249
+:O=C1C=3CCCC=3NC(=O)N1C2CCCCC2                                                                 :     19.0698:     29.7000:     21.0706:      8.6294:      9.2058:     NO      : 252
+:O=[N+]([O-])c1c(C)c(C)c(C)c(c1C(C)(C)C)[N+]([O-])=O                                           :     20.5939:     20.4000:     23.0095:     -2.6095:      0.1324:     YES     : 257
+:ClC3=C(Cl)[C@@]4(Cl)[C@@H]2[C@@H]([C@@H]1C[C@H]2C=C1)[C@]3(Cl)C4(Cl)Cl                        :      6.3691:     19.6700:      4.9133:     14.7567:     22.1843:     NO      : 265
+:O=C1N(C(=O)OC1(C)C=C)c2cc(Cl)cc(Cl)c2                                                         :     20.4043:     20.2900:     22.7683:     -2.4783:      0.1905:     YES     : 267
+:Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@@H](Cl)[C@@H](Cl)[C@H]1Cl                                       :     19.7213:     21.1600:     21.8994:     -0.7394:      2.1167:     YES     : 269
+:[O-][N+](=O)c1c(C)c(C)cc([N+]([O-])=O)c1NC(CC)CC                                              :     21.4038:     22.5900:     24.0398:     -1.4498:      1.1358:     YES     : 274
+:O=C(Nc1ccccc1)C=2SCCOC=2C                                                                     :     26.7749:     26.2300:     30.8727:     -4.6427:      7.1200:     YES     : 281
+:COP(=S)(OC)SCN2C(=O)c1ccccc1C2=O                                                              :     21.7566:     30.4600:     24.4886:      5.9714:      4.1471:     YES     : 292
+:O=C(OCC)c1cn2nc(cc2nc1C)OP(=S)(OCC)OCC                                                        :     28.0545:     31.6000:     32.5005:     -0.9005:      4.1759:     YES     : 293
+:ClC1=C(OP(=O)(OC)OC)[C@H]2CC=C[C@@H]12                                                        :     18.4832:     13.7800:     20.3243:     -6.5443:      3.1683:     YES     : 298
+:CCCN(CC1CC1)c2c(cc(cc2[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O                                      :     18.6329:     17.3600:     20.5148:     -3.1548:      2.2696:     YES     : 303
+:Clc1ccc(NC(=O)CC)cc1Cl                                                                        :     20.9114:     22.6800:     23.4134:     -0.7334:      0.0756:     YES     : 310
+:ClCC(=O)N(COCCCC)c1c(cccc1CC)CC                                                               :     22.4793:     23.8200:     25.4080:     -1.5880:      1.1322:     YES     : 313
+:Clc2ccccc2C(C(Cl)Cl)c1ccc(Cl)cc1                                                              :     22.7291:     24.9400:     25.7258:     -0.7858:      0.1098:     YES     : 315
+:ClC1=C(Cl)[C@@]2(Cl)C(Cl)(Cl)[C@]1(Cl)[C@H]3[C@@H]2[C@H]4C[C@@H]3[C@@H]5O[C@H]45              :     17.7446:     25.1500:     19.3847:      5.7653:     25.1761:     NO      : 316
+:Fc1ccc(cc1Cl)N(C(=O)c2ccccc2)[C@@H](C)C(=O)OC                                                 :     24.8350:     25.9000:     28.4048:     -2.5048:      3.1791:     YES     : 318
+:S=P(OCC)(Oc1ccc(C#N)cc1)c2ccccc2                                                              :     24.4223:     28.4300:     27.8798:      0.5502:      1.1910:     YES     : 320
+:O=C(SCC)N1CCCCCC1                                                                             :     13.7633:     11.9200:     14.3199:     -2.3999:      0.1385:     YES     : 326
+:[O-][N+](=O)c1ccc(cc1)Oc2ccc(cc2[N+]([O-])=O)C(F)(F)F                                         :     22.7523:     26.5900:     25.7553:      0.8347:      0.2005:     YES     : 337
+:N#Cc3cncc3c1cccc2OC(F)(F)Oc12                                                                 :     17.4655:     28.9300:     19.0297:      9.9003:      7.2196:     YES     : 340
+:Clc1ccc(cc1)[C@H](C(C)C)C(=O)O[C@H](C#N)c3cccc(Oc2ccccc2)c3                                   :     30.2723:     34.6500:     35.3220:     -0.6720:      1.3044:     YES     : 344
+:CC(C)(C)C(=O)N(Cc1ccccc1)C(C)C                                                                :     14.0244:     15.3000:     14.6520:      0.6480:      2.1123:     YES     : 346
+:Clc2cc(Cl)ccc2c1ccc(Cl)cc1                                                                    :     18.4048:     18.1500:     20.2246:     -2.0746:      0.0789:     YES     : 348
+:Cc1csc(C)c1N(C(C)COC)C(=O)CCl                                                                 :     18.5212:     19.5500:     20.3728:     -0.8228:      8.1266:     YES     : 351
+:O=P(N(C)C)(N(C)C)n1nc(nc1N)c2ccccc2                                                           :     25.5796:     27.0200:     29.3521:     -2.3321:      6.2008:     YES     : 363
+:Cc1cc(ccc1S(=O)C)OP(=O)(NC(C)C)OCC                                                            :     19.6849:     31.0300:     21.8532:      9.1768:      3.1458:     YES     : 368
-:CC(C)OC(=O)Nc1ccccc1                                                                          :     15.9302:     11.3600:     17.0765:     -5.7165:      1.0830:     YES     : 15
-:CCN(C(=O)SCC)C1CCCCC1                                                                         :     17.3056:     13.5600:     18.8262:     -5.2662:      2.1149:     YES     : 16
-:CCOP(=S)(OCC)Oc1cnc2ccccc2n1                                                                  :     22.0733:     23.1000:     24.8915:     -1.7915:      1.1271:     YES     : 29
-:S=P(SCSP(=S)(OCC)OCC)(OCC)OCC                                                                 :     22.2686:     26.6900:     25.1400:      1.5500:      2.1483:     YES     : 41
-:COc1ccc(cc1)C(c2ccc(OC)cc2)C(Cl)(Cl)Cl                                                        :     24.1181:     29.3800:     27.4928:      1.8872:      1.1460:     YES     : 48
-:FC(F)(F)c1cc(ccc1)N2N=CC(NC)=C(Cl)C2=O                                                        :     21.2986:     29.9900:     23.9060:      6.0840:      8.2035:     YES     : 50
-:O=C(SCCC)N(CCCC)CC                                                                            :     14.4872:     10.1800:     15.2408:     -5.0608:      0.0960:     YES     : 58
-:COc1cc(Cl)c(cc1Cl)OC                                                                          :     15.6718:     11.8500:     16.7478:     -4.8978:      2.0584:     YES     : 60
-:Clc1c([N+]([O-])=O)c(Cl)c(Cl)cc1Cl                                                            :     15.9565:     13.5400:     17.1100:     -3.5700:      0.0740:     YES     : 61
-:[O-][N+](=O)c1cc(cc([N+]([O-])=O)c1N(CCC)CCC)C(F)(F)F                                         :     18.3777:     15.2300:     20.1902:     -4.9602:      1.2172:     YES     : 65
-:CCOP(=S)(OCC)OP(=S)(OCC)OCC                                                                   :     18.4039:     15.5500:     20.2235:     -4.6735:      0.1324:     YES     : 67
-:CSc1nc(NC)nc(NC(C)C)n1                                                                        :     18.0746:     19.6400:     19.8046:     -0.1646:      3.1276:     YES     : 76
-:CCN(CC)c1nc(C)cc(OP(=S)(OC)OC)n1                                                              :     20.9053:     20.3000:     23.4057:     -3.1057:      1.1631:     YES     : 79
-:OC(c1ccc(Cl)cc1)(c2ccc(Cl)cc2)C(Cl)(Cl)Cl                                                     :     22.1344:     21.3300:     24.9692:     -3.6392:      0.1287:     YES     : 82
-:CCN(CC)c1nc(C)cc(OP(=S)(OCC)OCC)n1                                                            :     20.2961:     21.5900:     22.6307:     -1.0407:      1.1685:     YES     : 84
-:CN(C)S(=O)(=O)N(SC(Cl)(Cl)F)c1ccc(C)cc1                                                       :     21.8156:     23.4500:     24.5637:     -1.1137:      4.1371:     YES     : 92
-:CC1(OC(=O)N(C1=O)c2cc(Cl)cc(Cl)c2)C(=O)OCC                                                    :     21.9079:     23.8300:     24.6811:     -0.8511:      0.1887:     YES     : 93
-:Clc1cc(I)c(Cl)cc1OP(=S)(OC)OC                                                                 :     20.3121:     24.3300:     22.6511:      1.6789:      8.0962:     YES     : 95
-:Brc1cc(Cl)c(OP(=O)(OCC)SCCC)cc1                                                               :     21.8431:     24.6500:     24.5986:      0.0514:      3.1109:     YES     : 97
-:CC(C)(C)/N=C2\SCN(c1ccccc1)C(=O)N2C(C)C                                                       :     20.1603:     24.8700:     22.4579:      2.4121:     14.1716:     NO      : 99
-:Clc1ccc(cc1)S(=O)(=O)Oc2ccc(Cl)cc2                                                            :     23.3055:     25.0500:     26.4591:     -1.4091:      3.1088:     YES     : 101
-:CSc1nc(NCCCOC)nc(NC(C)C)n1                                                                    :     22.8342:     25.6300:     25.8596:     -0.2296:      4.1609:     YES     : 103
-:Clc1cc(OCCOC(=O)C(C)(Cl)Cl)c(Cl)cc1Cl                                                         :     23.7527:     25.6800:     27.0280:     -1.3480:      0.1333:     YES     : 104
-:Clc1ccc(cc1)C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl                                                        :     23.0698:     27.2200:     26.1592:      1.0608:      0.1288:     YES     : 111
-:O=P(Sc1ccccc1)(Sc2ccccc2)OCC                                                                  :     21.6100:     27.9400:     24.3021:      3.6379:      9.0987:     NO      : 114
-:ClC2=C(Cl)[C@]3(Cl)C1COS(=O)(=O)OCC1[C@@]2(Cl)C3(Cl)Cl                                        :     15.1402:     29.0500:     16.0716:     12.9784:     17.1819:     NO      : 116
-:OC(c1ccc(Br)cc1)(c2ccc(Br)cc2)C(=O)OC(C)C                                                     :     21.7428:     29.3000:     24.4710:      4.8290:     12.1342:     NO      : 117
-:COP(=S)(OC)SCN1N=Nc2ccccc2C1=O                                                                :     24.1496:     31.4100:     27.5329:      3.8771:      6.1962:     YES     : 121
-:[O-][N+](=O)c1cc(cc([N+]([O-])=O)c1N(CCCC)CC)C(F)(F)F                                         :     15.4262:     15.2300:     16.4353:     -1.2053:      2.2084:     YES     : 133
-:CC(C)n1nc(OP(=S)(OCC)OCC)nc1Cl                                                                :     17.7730:     18.5400:     19.4208:     -0.8808:      1.1630:     YES     : 138
-:C[C@@H]2CN(CC(C)Cc1ccc(cc1)C(C)(C)C)C[C@H](C)O2                                               :     17.1388:     19.2200:     18.6141:      0.6059:      5.1682:     YES     : 139
-:ClCC(=O)N(CCOCCC)c1c(cccc1CC)CC                                                               :     21.4757:     24.6700:     24.1313:      0.5387:      1.1262:     YES     : 160
-:O=C(OC)\C(=N\OC)c2ccccc2COc1ccccc1C                                                           :     27.6574:     25.0400:     31.9954:     -6.9554:     11.1521:     NO      : 161
-:CCCc1cc2OCOc2cc1COCCOCCOCCCC                                                                  :     17.5900:     27.4600:     19.1881:      8.2719:      5.1749:     YES     : 164
-:CC(C)Oc1cccc(c1)NC(=O)c2ccccc2C                                                               :     24.4539:     27.9100:     27.9200:     -0.0100:      1.1259:     YES     : 165
-:O=C(OCC)NCCOc1ccc(cc1)Oc2ccccc2                                                               :     25.5864:     29.5700:     29.3608:      0.2092:      2.1190:     YES     : 169
-:Clc1ccc(cc1)N(C(C)C)C(=O)CSP(=S)(OC)OC                                                        :     25.0681:     30.6800:     28.7013:      1.9787:      1.1562:     YES     : 171
-:CN(c1ccccc1)C(=O)COc2nc3ccccc3s2                                                              :     25.5385:     31.2900:     29.2998:      1.9902:      8.1259:     YES     : 172
-:Clc1ccc(cc1)Oc2ccc(c(Cl)c2)C4(Cn3ncnc3)OCC(C)O4                                               :     21.5332:     35.4000:     24.2044:     11.1956:     18.1763:     NO      : 178
-:O=C4C=1CCCCC=1C(=O)N4c2cc3c(cc2F)OCC(=O)N3CC#C                                                :     24.5248:     35.5000:     28.0103:      7.4897:     20.2593:     NO      : 179
-:O=C(OCCCCC)COc1cc(c(F)cc1Cl)N3C(=O)C=2CCCCC=2C3=O                                             :     30.4997:     36.3400:     35.6112:      0.7288:     12.2495:     NO      : 180
-:CN(C)P(F)(=O)N(C)C                                                                            :     10.3456:      5.6200:      9.9721:     -4.3521:      3.0848:     YES     : 181
-:Clc1ccc(C[C@@H](Cl)C(=O)OC)cc1                                                                :     15.8601:     13.5700:     16.9874:     -3.4174:      0.0789:     YES     : 187
-:CNC(=O)N(C)c1nc2ccccc2s1                                                                      :     16.6180:     16.3400:     17.9515:     -1.6115:      6.0951:     YES     : 193
-:Clc2ccc(Cl)cc2c1ccc(Cl)cc1                                                                    :     18.4048:     18.1900:     20.2246:     -2.0346:      0.0789:     YES     : 200
-:Clc2ccc(Cl)cc2c1cc(Cl)ccc1Cl                                                                  :     19.5966:     19.4800:     21.7408:     -2.2608:      0.0862:     YES     : 207
-:O=C1NCCN1C(=O)NCC(C)C                                                                         :     19.3362:     19.2400:     21.4095:     -2.1695:      3.1423:     YES     : 208
-:O=S(C)(=O)c1cc(c(c(c1)[N+]([O-])=O)N(CCC)CCC)[N+]([O-])=O                                     :     23.5376:     30.9200:     26.7543:      4.1657:      2.1758:     YES     : 210
-:Clc1cccc(c1Cl)c2cncc2C#N                                                                      :     26.0256:     32.3700:     29.9194:      2.4506:      1.1433:     YES     : 212
-:Cc1cc(OP(=S)(OCC)OCC)nc(n1)N(C)C                                                              :     20.9199:     20.5900:     23.4242:     -2.8342:      2.1623:     YES     : 215
-:CCOP(=S)(OCC)SCS(=O)(=O)CC                                                                    :     20.4603:     23.1500:     22.8395:      0.3105:      2.1075:     YES     : 227
-:FC(F)(F)c1cccc(c1)N2CC(CCl)C(Cl)C2=O                                                          :     17.0517:     24.3100:     18.5032:      5.8068:      8.1683:     YES     : 231
-:ClC(Cl)C(c1ccc(CC)cc1)c2ccc(cc2)CC                                                            :     23.4547:     24.8100:     26.6489:     -1.8389:      1.1211:     YES     : 233
-:O=S(=O)(CCSP(=S)(OCC)OCC)CC                                                                   :     19.9576:     26.1600:     22.2000:      3.9600:      2.1196:     YES     : 238
-:Cc1cc(ccc1S(=O)C)OP(=S)(OC)OC                                                                 :     16.8264:     28.0600:     18.2166:      9.8434:      3.1170:     YES     : 245
-:O=C(O)COc1nc(F)c(Cl)c(N)c1Cl                                                                  :     24.2254:     28.4500:     27.6294:      0.8206:      1.1347:     YES     : 247
-:O=C1C(=NN=C(C)N1N)c2ccccc2                                                                    :     23.3188:     28.6300:     26.4760:      2.1540:      6.1741:     YES     : 248
-:Clc2c(C(=O)NCc1ccc(cc1)C(C)(C)C)n(C)nc2CC                                                     :     24.5738:     29.3200:     28.0726:      1.2474:      2.1970:     YES     : 251
-:[O-][N+](=O)c1cc2c(c(c1C)[N+]([O-])=O)C(C)(C)CC2(C)C                                          :     18.6341:     19.4600:     20.5164:     -1.0564:      3.1580:     YES     : 253
-:ClCC(=O)N(CC=C)CC=C                                                                           :     13.1233:      8.7800:     13.5057:     -4.7257:      1.0970:     YES     : 259
-:ClC(Cl)(Cl)c1nc(OCC)sn1                                                                       :     12.0593:     10.4200:     12.1522:     -1.7322:      7.0860:     YES     : 260
-:CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n2cncn2                                                          :     23.5718:     22.2200:     26.7979:     -4.5779:      3.1384:     YES     : 272
-:CN(C)C(=O)SCCCCOc1ccccc1                                                                      :     22.4143:     23.7900:     25.3254:     -1.5354:      2.0939:     YES     : 276
-:CC(C)(C)c1ccc(OCC(C)OS(=O)OCCCl)cc1                                                           :     21.3244:     25.6000:     23.9389:      1.6611:      6.1259:     YES     : 279
-:Clc1ccc(cc1)C(C(Cl)Cl)c2ccc(Cl)cc2                                                            :     22.9546:     26.5900:     26.0127:      0.5773:      0.1156:     YES     : 282
-:CSc1ccc(OP(=S)(OCC)SCCC)cc1                                                                   :     22.9873:     26.8700:     26.0543:      0.8157:      3.1155:     YES     : 283
-:Clc1ccc(c(Cl)c1)[C@]3(Cn2ncnc2)OC[C@@H](CC)O3                                                 :     19.4773:     26.8100:     21.5890:      5.2210:     12.1390:     NO      : 284
-:O=S(C)c1ccc(OP(=S)(OCC)OCC)cc1                                                                :     21.4087:     27.9400:     24.0461:      3.8939:      1.1211:     YES     : 286
-:CCCN(CCC)C(=O)SCC                                                                             :     12.8489:      8.5400:     13.1566:     -4.6166:      2.0777:     YES     : 295
-:N#Cc1c(Cl)cccc1Cl                                                                             :     13.7518:      9.7500:     14.3053:     -4.5553:      1.0784:     YES     : 296
-:Clc1cc(NC(=O)N(C)OC)ccc1Br                                                                    :     21.4014:     24.3700:     24.0367:      0.3333:      3.0873:     YES     : 314
-:Clc2ccccc2C(c1ccc(Cl)cc1)C(Cl)(Cl)Cl                                                          :     23.7053:     25.5600:     26.9676:     -1.4076:      0.1205:     YES     : 317
-:CCOP(=S)(OCC)Oc1ncn(n1)c2ccccc2                                                               :     23.9086:     28.2300:     27.2263:      1.0037:      1.1709:     YES     : 319
-:S=P(OCC)(Oc1ccc(cc1)[N+]([O-])=O)c2ccccc2                                                     :     24.3444:     30.0600:     27.7807:      2.2793:      1.1399:     YES     : 322
-:CN(C)C2=NC(=O)N(C1CCCCC1)C(=O)N2C                                                             :     23.6749:     30.1400:     26.9290:      3.2110:      4.1871:     YES     : 323
-:c1cc(ccc1)c2ccccc2                                                                            :     14.3325:      9.0000:     15.0440:     -6.0440:      0.0636:     YES     : 325
-:Cl[C@@H]1[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@H](Cl)[C@@H]1Cl                                       :     19.7213:     17.4800:     21.8994:     -4.4194:      2.1167:     YES     : 327
-:ClC2=C(Cl)C3(Cl)C1C=CC(Cl)C1C2(Cl)C3(Cl)Cl                                                    :     17.0334:     18.4900:     18.4800:      0.0100:     10.1841:     NO      : 330
-:COP(=S)(OC)SCC(=O)N(C)C=O                                                                     :     20.3289:     21.4200:     22.6723:     -1.2523:      0.1173:     YES     : 332
-:Cc2ccc(/N=C/N(C)/C=N/c1ccc(C)cc1C)c(C)c2                                                      :     27.7200:     30.2900:     32.0750:     -1.7850:     19.2106:     NO      : 341
-:CCC\C(=N\OCC)C=1C(=O)CC(CC=1O)C2CCCSC2                                                        :     24.3483:     33.0500:     27.7857:      5.2643:     12.2318:     NO      : 343
-:Clc1c(OC)c(Cl)c(Cl)c(Cl)c1Cl                                                                  :     16.3671:     15.1900:     17.6324:     -2.4424:      0.0777:     YES     : 345
-:n1c3ccccc3nc1c2ccco2                                                                          :     12.6902:     22.1000:     12.9547:      9.1453:      9.0917:     NO      : 357
-:O=C(c1ccc(Br)cc1)c2ccc(Br)cc2                                                                 :     21.2615:     25.3000:     23.8588:      1.4412:     12.0772:     NO      : 359
-:CC1CS\C(=N/P(=O)(OCC)OCC)S1                                                                   :     15.4274:     25.2900:     16.4370:      8.8530:     11.1383:     NO      : 360
-:Cc1cc(ccc1S(=O)(C)=O)OP(=S)(OC)OC                                                             :     18.1323:     28.5500:     19.8780:      8.6720:      3.1275:     YES     : 365
-:BrC2CC(Cn1cncn1)(OC2)c3ccc(Cl)cc3Cl                                                           :     19.7614:     29.9000:     21.9505:      7.9495:     10.1709:     NO      : 367
#:Clc1nc(NCC)nc(NCC)n1                                                                          :     16.9392:     17.8500:     18.3602:     -0.5102:      2.1167:     YES     : 2
#:COP(=S)(NCC)OC(\C)=C/C(=O)OC(C)C                                                              :     22.2424:     17.9700:     25.1066:     -7.1366:      6.2215:     YES     : 3
#:Clc1cc(Cl)ccc1OP(=S)(OCC)OCC                                                                  :     20.5652:     18.8000:     22.9730:     -4.1730:      2.1012:     YES     : 4
#:Clc2nc(NC1CC1)nc(NC(C)C)n2                                                                    :     22.8516:     20.1800:     25.8816:     -5.7016:      4.1653:     YES     : 6
#:O=C2c1ccccc1C(=O)c3ccccc23                                                                    :     18.1817:     21.4900:     19.9408:      1.5492:      2.1167:     YES     : 10
#:ClC(Cl)C(=O)N(CC=C)CC=C                                                                       :     14.5173:      9.7400:     15.2791:     -5.5391:      1.1049:     YES     : 13
#:CSc1nc(NC(C)C)nc(NC(C)C)n1                                                                    :     18.1067:     20.1300:     19.8454:      0.2846:      3.1516:     YES     : 19
#:CCSCSP(=S)(OCC)OCC                                                                            :     16.7186:     15.4600:     18.0796:     -2.6196:      2.0858:     YES     : 21
#:Nc1nc(NC(C)C)nc(Cl)n1                                                                         :     16.3365:     16.7600:     17.5934:     -0.8334:      1.1297:     YES     : 23
#:ClC2=C(Cl)[C@]3(Cl)[C@H]1C[C@@H](Cl)[C@H](Cl)[C@H]1[C@@]2(Cl)C3(Cl)Cl                         :     15.9854:     23.2900:     17.1467:      6.1433:     13.1812:     NO      : 30
#:O=C(OCC)C(SP(=S)(OC)OC)c1ccccc1                                                               :     22.5894:     23.3000:     25.5481:     -2.2481:      1.1277:     YES     : 31
#:Clc1cc(Cl)ccc1OP(=S)(OCC)SCCC                                                                 :     23.8710:     24.0400:     27.1785:     -3.1385:      2.1141:     YES     : 33
#:Clc1cc(cc(Cl)c1)N2C(=O)C3(C)CC3(C)C2=O                                                        :     17.7680:     24.3600:     19.4145:      4.9455:     10.1586:     NO      : 36
#:O=C1SC(=NN1CSP(=S)(OC)OC)OC                                                                   :     13.6223:     24.4900:     14.1405:     10.3495:      7.1515:     YES     : 37
#:Clc2cc(Cl)ccc2Oc1ccc(OC(C)C(=O)OC)cc1                                                         :     26.2212:     28.0800:     30.1683:     -2.0883:      1.1486:     YES     : 43
#:Cl\C(Cl)=C/[C@@H]3[C@@H](C(=O)OCc2cccc(Oc1ccccc1)c2)C3(C)C                                    :     21.1821:     31.6800:     23.7578:      7.9222:     10.2756:     NO      : 54
#:Cl\C=C(\Cl)CSC(=O)N(C(C)C)C(C)C                                                               :      9.0450:     15.2900:      8.3175:      6.9725:      9.1595:     NO      : 64
#:Clc1cc(NC(=O)OC(C)C)ccc1                                                                      :     19.6742:     15.4900:     21.8395:     -6.3495:      0.0868:     YES     : 66
#:CC(C)(C)SCSP(=S)(OCC)OCC                                                                      :     16.3152:     16.8300:     17.5663:     -0.7363:      1.1134:     YES     : 69
#:Clc1nc(NC(C)C)nc(NC(C)C)n1                                                                    :     18.7040:     17.6700:     20.6052:     -2.9352:      0.1544:     YES     : 71
#:S=P(Oc1ccc(cc1)C#N)(OC)OC                                                                     :     18.4737:     18.7300:     20.3122:     -1.5822:      1.1709:     YES     : 74
#:Clc1cc(Cl)c(Cl)nc1OP(=S)(OC)OC                                                                :     22.5334:     19.3800:     25.4769:     -6.0969:      3.1143:     YES     : 75
#:ClCC(=O)N(CCOC)c1c(C)cccc1C                                                                   :     20.1482:     19.8000:     22.4425:     -2.6425:      1.0945:     YES     : 77
#:ClCC(=O)N(COC)c1c(cccc1CC)CC                                                                  :     21.3860:     20.0300:     24.0171:     -3.9871:      1.1121:     YES     : 78
#:CCCOP(=S)(OP(=S)(OCCC)OCCC)OCCC                                                               :     21.1998:     20.6200:     23.7803:     -3.1603:      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                :     17.3812:     21.6300:     18.9225:      2.7075:     21.1721:     NO      : 83
#:Clc1cc(ccc1OP(=O)(NC)OC)C(C)(C)C                                                              :     24.1635:     22.9300:     27.5505:     -4.6205:      2.1364:     YES     : 89
#:ClC2=C(Cl)[C@]3(Cl)[C@H]1C[C@H](Cl)[C@H](Cl)[C@H]1[C@@]2(Cl)C3(Cl)Cl                          :     16.0180:     23.5500:     17.1883:      6.3617:     13.1832:     NO      : 91
#:O=P(OC)(OC)OC(\C)=C\C(=O)OC(C)c1ccccc1                                                        :     24.6088:     23.9400:     28.1171:     -4.1771:      7.2116:     YES     : 94
#:Clc1cc(C(=C\Cl)\OP(=O)(OOC)OOC)c(Cl)cc1Cl                                                     :     27.1953:     24.3600:     31.4075:     -7.0475:     14.1545:     NO      : 96
#:OC(CCCC)(Cn1cncn1)c2ccc(Cl)cc2Cl                                                              :     21.0688:     24.9200:     23.6137:      1.3063:      5.1509:     YES     : 100
#:O[C@H]([C@H](Cc1ccc(Cl)cc1)n2cncn2)C(C)(C)C                                                   :     19.9510:     25.2100:     22.1917:      3.0183:      5.1497:     YES     : 102
#:OC(c1ccc(Cl)cc1)(c2ccc(Cl)cc2)C(=O)OC(C)C                                                     :     23.7796:     25.8500:     27.0621:     -1.2121:      0.1433:     YES     : 105
#:Clc1ccc(cc1Cl)N(C(=O)c2ccccc2)[C@@H](C)C(=O)OCC                                               :     28.7743:     29.4000:     33.4162:     -4.0162:      1.1866:     YES     : 118
#:COP(=S)(OC)O\C=C(/C)C(=O)OC                                                                   :     17.0238:     11.8600:     18.4678:     -6.6078:      8.1489:     YES     : 129
#:Cl/C(Cl)=C(/Cl)CSC(=O)N(C(C)C)C(C)C                                                           :     11.9941:     17.1200:     12.0692:      5.0508:     11.1699:     NO      : 135
#:CSc1nc(NCC)nc(NC(C)C)n1                                                                       :     17.4227:     20.1100:     18.9753:      1.1347:      4.1285:     YES     : 143
#:O=[N+]([O-])c1ccc(cc1Cl)OP(=S)(OC)OC                                                          :     24.0059:     22.8600:     27.3501:     -4.4901:      1.1142:     YES     : 153
#:O=C2CC(OC(=O)C1C(/C=C(\C)C)C1(C)C)C(C)=C2CC#C                                                 :     23.9616:     23.1100:     27.2938:     -4.1838:     10.2924:     NO      : 154
#:CCOP(=S)(OCC)SCC(=O)N(C)C(=O)OCC                                                              :     22.0866:     23.4600:     24.9084:     -1.4484:      0.1460:     YES     : 156
#:FC(F)C(F)(F)OCC(Cn1cncn1)c2ccc(Cl)cc2Cl                                                       :     15.0450:     23.3500:     15.9504:      7.3996:      8.2064:     YES     : 157
#:Clc2cccc(F)c2CN(CC)c1c(cc(cc1[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O                               :     26.2692:     24.1000:     30.2294:     -6.1294:      1.2565:     YES     : 158
#:CC(C)(C)C(O)C(Oc1ccc(Cl)cc1)n2cncn2                                                           :     28.1771:     24.2200:     32.6565:     -8.4365:      3.1476:     YES     : 159
#:C[Si](Cn1cncn1)(c2ccc(F)cc2)c3ccc(F)cc3                                                       :     17.8030:     26.1900:     19.4590:      6.7310:      4.2178:     YES     : 163
#:CC(C)(C)c1ccc(cc1)CCOc3ncnc2ccccc23                                                           :     24.1696:     28.9700:     27.5583:      1.4117:      7.1418:     YES     : 167
#:CC(C)(C)N2N=CC(SCc1ccc(cc1)C(C)(C)C)=C(Cl)C2=O                                                :     22.7632:     31.8600:     25.7692:      6.0908:      7.2145:     YES     : 174
#:Clc2cc(ccc2Oc1cc(C(=O)OCC(=O)OCC)c(cc1)[N+]([O-])=O)C(F)(F)F                                  :     27.0887:     32.0100:     31.2719:      0.7381:      2.2436:     YES     : 175
#:CC(C)COP(=O)(OCC(C)C)OCC(C)C                                                                  :     11.5180:     11.6500:     11.4635:      0.1865:      0.1211:     YES     : 184
#:Nc1c(Cl)c(C)cc(Cl)c1Cl                                                                        :     16.5188:     14.2200:     17.8253:     -3.6053:      0.0725:     YES     : 189
#:COc1nc(NCC)nc(NCC)n1                                                                          :     17.5799:     16.6900:     19.1752:     -2.4852:      3.1179:     YES     : 194
#:COc1nc(NCC)nc(NC(C)C)n1                                                                       :     18.6607:     16.7000:     20.5501:     -3.8501:      2.1324:     YES     : 195
#:Clc1nc(NCC)nc(n1)N(CC)CC                                                                      :     19.4984:     17.5300:     21.6158:     -4.0858:      3.1287:     YES     : 197
#:O=[N+]([O-])c1cc(cc(c1)C(=O)OC(C)C)C(=O)OC(C)C                                                :     20.2571:     21.6900:     22.5811:     -0.8911:      1.1551:     YES     : 219
#:CC(C)NP(=O)(OCC)Oc1ccccc1C(=O)OC(C)C                                                          :     20.6646:     22.0400:     23.0994:     -1.0594:      3.1324:     YES     : 221
#:Clc1cc(ccc1OP(=S)(OC)OC)[N+]([O-])=O                                                          :     23.4935:     22.4400:     26.6982:     -4.2582:      2.1148:     YES     : 224
#:S=P(N)(Oc1ccccc1C(=O)OC(C)C)OC                                                                :     20.9807:     22.8700:     23.5016:     -0.6316:      1.1308:     YES     : 226
#:Clc1cc(Cl)ccc1C(/OP(=O)(OCC)OCC)=C\Br                                                         :     22.8930:     24.6200:     25.9343:     -1.3143:      9.1465:     NO      : 232
#:OC(Cn1cncn1)(c2ccccc2F)c3ccc(F)cc3                                                            :     18.9781:     25.3100:     20.9540:      4.3560:      6.1909:     YES     : 236
#:O=C(OCc2cc(Cc1ccccc1)oc2)[C@@H]3[C@H](/C=C(\C)C)C3(C)C                                        :     18.4204:     27.2600:     20.2444:      7.0156:     20.2363:     NO      : 241
#:O=C(OCC#C)[C@@H](C)Oc1ccc(cc1)Oc2ncc(Cl)cc2F                                                  :     24.3619:     27.7400:     27.8030:     -0.0630:      5.1813:     YES     : 244
#:[O-][N+](=O)c1ccc(OP(=O)(OC)OC)cc1                                                            :     21.9471:     19.8300:     24.7310:     -4.9010:      0.1052:     YES     : 256
#:COc1nc(NCC)nc(N[C@H](C)CC)n1                                                                  :     20.5487:     18.3600:     22.9520:     -4.5920:      2.1458:     YES     : 263
#:O=C(Oc1cc(C)c(c(C)c1)N(C)C)NC                                                                 :     21.3919:     18.8300:     24.0247:     -5.1947:      1.1033:     YES     : 264
#:Cc1cc(ccc1SC)OP(=S)(OC)OC                                                                     :     13.1625:     21.5300:     13.5555:      7.9745:      2.1086:     YES     : 270
#:[O-][N+](=O)c1ccc(OP(=O)(OCC)OCC)cc1                                                          :     21.3379:     21.5700:     23.9560:     -2.3860:      0.1106:     YES     : 271
#:S=P(Oc1ccc(cc1)[N+]([O-])=O)(OCC)OCC                                                          :     21.0457:     22.3200:     23.5842:     -1.2642:      1.1143:     YES     : 273
#:CCN(CC)C(=O)C(C)Oc2cccc1ccccc12                                                               :     17.3993:     24.8400:     18.9455:      5.8945:      2.1236:     YES     : 277
#:CCCCN(CCCC)SN(C)C(=O)Oc1cccc2CC(C)(C)Oc12                                                     :     25.8796:     28.7000:     29.7338:     -1.0338:      5.1993:     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~~:     15.8885:     28.7200:     17.0235:     11.6965:     41.1390:     NO      : 288
#:CCOP(=S)(OCC)OC=1C=CC(=O)N(N=1)c2ccccc2                                                       :     26.1890:     30.1700:     30.1274:      0.0426:      5.1994:     YES     : 291
#:O=P(OC)(OC)OC(/C)=C/C(=O)OC                                                                   :     21.1592:     11.2300:     23.7286:    -12.4986:      8.1889:     YES     : 297
#:CCCSP(=O)(SCCC)OCC                                                                            :     15.6501:     14.4000:     16.7202:     -2.3202:      0.0980:     YES     : 299
#:CSc1nc(NCC)nc(NC(C)(C)C)n1                                                                    :     18.9461:     20.6100:     20.9133:     -0.3033:      4.1427:     YES     : 306
#:Clc2cc(OP(=S)(OC)c1ccccc1)c(Cl)cc2Br                                                          :     26.2313:     30.1900:     30.1811:      0.0089:      3.1290:     YES     : 321
#:CCOP(=S)(OCC)SCN1N=Nc2ccccc2C1=O                                                              :     24.5390:     32.0100:     28.0283:      3.9817:      6.2036:     YES     : 324
#:O=C1C(=NN=C(SC)N1N)C(C)(C)C                                                                   :     19.0135:     20.3300:     20.9989:     -0.6689:      7.1813:     YES     : 331
#:O=C2CC(OC(=O)[C@@H]1[C@@H](/C=C(\C)C)C1(C)C)C(C)=C2CC=C                                       :     21.6096:     22.2900:     24.3017:     -2.0117:      9.2902:     NO      : 333
#:Clc2ccccc2/C(=C(/Cl)Cl)c1ccc(Cl)cc1                                                           :     25.0030:     22.6400:     28.6185:     -5.9785:      9.1348:     NO      : 334
#:OC(c1ccc(Cl)cc1)(c2ccc(Cl)cc2)C(=O)OCC                                                        :     22.1364:     25.9000:     24.9717:      0.9283:      0.1276:     YES     : 336
#:OC(\C(=C/c1ccc(Cl)cc1Cl)n2cncn2)C(C)(C)C                                                      :     26.9601:     27.0300:     31.1083:     -4.0783:     10.2164:     NO      : 338
#:COc1c(cc(c(C)c1[N+]([O-])=O)[N+]([O-])=O)C(C)(C)C                                             :     22.3537:     18.6200:     25.2482:     -6.6282:      1.1411:     YES     : 349
#:CCCN(CCC)C(=O)SCc1ccccc1                                                                      :     15.7015:     19.5100:     16.7856:      2.7244:      3.0889:     YES     : 350
#:Clc1ccc(NC(=O)C(C)(C)CCC)cc1                                                                  :     20.4337:     20.0200:     22.8057:     -2.7857:      1.1001:     YES     : 352
#:ClC2=C(Cl)[C@@]3(Cl)C1C(C(Cl)OC1Cl)[C@]2(Cl)C3(Cl)Cl                                          :     15.6284:     20.5500:     16.6926:      3.8574:     15.1617:     NO      : 353
#:Clc1cc(OP(=S)(CC)OCC)c(Cl)cc1Cl                                                               :     22.6427:     21.1000:     25.6158:     -4.5158:      0.1149:     YES     : 354
#:Clc1c(C(=O)OC)c(Cl)c(Cl)c(C(=O)OC)c1Cl                                                        :     23.8737:     21.2500:     27.1819:     -5.9319:      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                :     22.2861:     23.6200:     25.1623:     -1.5423:     14.1926:     NO      : 358
#:Clc2cc(c1cc(Cl)c(Cl)cc1Cl)c(Cl)cc2Cl                                                          :     20.9625:     25.6400:     23.4784:      2.1616:      2.0974:     YES     : 361
#:OC(C(Cc1ccc(Cl)cc1Cl)n2cncn2)C(C)(C)C                                                         :     18.6156:     25.9500:     20.4928:      5.4572:      7.1485:     YES     : 362
#:O=P(Oc1ccccc1)(Oc2ccccc2)Oc3ccccc3                                                            :     20.3772:     28.6500:     22.7338:      5.9162:      4.1407:     YES     : 366
