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=6
The number of active SMILES attributes (ASA) =135

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 = 459.37

Intercept (c0) and slope (c1) calculated for each set individually:
Training set   : c0=  -1.60605 c1=   1.28110
InvTraining set: c0=  -3.37022 c1=   1.39987
Calibration set: c0=   7.41889 c1=   0.79495

Slope and intesept calculated with training set give the model:

Endpoint =  -1.6060537 ( 0.2131377) +    1.2811029 ( 0.0100225) * DCW(6,15)

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          =    0.3267
r02         =    0.0764
rr02        =    0.2081
(r2-r02)/r2 =    0.7661 should be < 0.1 [1]
(r2-rr02)/r2=    0.3631 should be < 0.1 [1]
k           =    0.9766 should be 0.85 <  k < 1.15 [1]
kk          =    0.9870 should be 0.85 < kk < 1.15 [1]
Rm2(test)   =    0.1633 should be > 0.5 [2]

n           =      90
r2          =    0.3267
r02         =    0.2081
rr02        =    0.0764
(r2-r02)/r2 =    0.3631 should be < 0.1 [1]
(r2-rr02)/r2=    0.7661 should be < 0.1 [1]
k           =    0.9870 should be 0.85 <  k < 1.15 [1]
kk          =    0.9766 should be 0.85 < kk < 1.15 [1]
R*m2(test)  =    0.2142 should be > 0.5 [2]

Average Rm2 = 0.1887 should be larger 0.5 [3]
Delta Rm2 = 0.0509 should be lower 0.2 [3]
$$$
        :  n :  R2   :  CCC  :  IIC  :  CII  :  Q2   : 5-fold:  Q2F1 :  Q2F2 :  Q2F3 : <Rm2> :  RMSE  :    MAE :  F     
       A:  92: 0.6264: 0.7703: 0.7255: 0.7999: 0.6111: 0.6045:       :       :       :       :    4.27:    3.24:      151
       P:  87: 0.5925: 0.7223: 0.7472: 0.7836: 0.5754: 0.5723:       :       :       :       :    4.49:    3.51:      124
       C:  90: 0.3267: 0.5696: 0.4879: 0.6928: 0.2826: 0.2689: 0.2177: 0.2044: 0.6169: 0.1887:    4.33:    3.43:       43

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 ] =      18.0547
 AD = Applicability domain

 :SMILES                                                                                        :   DCW(6,15):        Expr:        Calc:   Expr-Calc:DefectSMILES:     AD      : ID 
+:CCc1nc(OCC)cc(OP(=S)(OC)OC)n1                                                                 :     17.0406:     17.9200:     20.2247:     -2.3047:      4.1453:     YES     : 1
+:Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@@H]1Cl                                        :     18.5252:     20.3100:     22.1267:     -1.8167:      4.1010:     YES     : 7
+:CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC                                                              :     17.1127:     21.5400:     20.3171:      1.2229:      4.1348:     YES     : 11
+:CCOP(=S)(OCC)SCCl                                                                             :     13.6901:     10.5300:     15.9324:     -5.4024:      1.0755:     YES     : 14
+:c1ccccc1Nc2ccccc2                                                                             :     16.2296:     14.5500:     19.1857:     -4.6357:      3.0657:     YES     : 17
+:[O-][N+](=O)c1cc(cc([N+]([O-])=O)c1N(CC(=C)C)CC)C(F)(F)F                                      :     13.6693:     15.0000:     15.9057:     -0.9057:     10.1874:     YES     : 20
+:Clc2ccccc2CN1OCC(C)(C)C1=O                                                                    :     13.7276:     17.0000:     15.9804:      1.0196:      8.1097:     YES     : 24
+:Cc1cc(OP(=S)(OCC)OCC)nc(n1)C(C)C                                                              :     17.4136:     17.1400:     20.7025:     -3.5625:      5.1469:     YES     : 25
+:Clc1ccc(NC(=O)N(C)OC)cc1Cl                                                                    :     21.3404:     22.4400:     25.7332:     -3.2932:      0.0945:     YES     : 27
+:O=C2OC(=NN2c1cc(OC(C)C)c(Cl)cc1Cl)C(C)(C)C                                                    :     21.6690:     25.0600:     26.1541:     -1.0941:     12.1541:     YES     : 38
+:O=C(Nc1ccccc1)c2ccccc2I                                                                       :     20.4923:     29.1400:     24.6467:      4.4933:      5.0837:     YES     : 46
+:OC(Cn1cncn1)(CCc2ccc(Cl)cc2)C(C)(C)C                                                          :     20.2257:     29.5100:     24.3052:      5.2048:     11.1454:     YES     : 49
+:CC=1OCCS(=O)(=O)C=1C(=O)Nc2ccccc2                                                             :     24.1989:     31.0000:     29.3952:      1.6048:      9.1400:     YES     : 52
+:Cl\C(Cl)=C/C3C(C(=O)OC(C#N)c2cccc(Oc1ccccc1)c2)C3(C)C                                         :     22.1726:     33.1900:     26.7994:      6.3906:     30.1620:     NO      : 55
+:CC(C)CN(CC(C)C)C(=O)SCC                                                                       :     13.0899:      9.4900:     15.1635:     -5.6735:      1.1108:     YES     : 57
+:ClC(Cl)(Cl)c1cccc(Cl)n1                                                                       :     12.7743:     10.8900:     14.7592:     -3.8692:      3.0584:     YES     : 59
+:Clc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl                                                                  :     16.4085:     14.6900:     19.4149:     -4.7249:      0.0616:     YES     : 62
+:S=P(SC1OCCOC1SP(=S)(OCC)OCC)(OCC)OCC                                                          :     18.9217:     17.5100:     22.6346:     -5.1246:     15.1531:     YES     : 70
+:Clc1cc(cc(Cl)c1N)[N+]([O-])=O                                                                 :     17.3391:     17.8900:     20.6071:     -2.7171:      3.0811:     YES     : 72
+:CC(C)OC(=O)\C=C(/C)\C=C\C[C@@H](C)CCCC(C)(C)OC                                                :     11.2801:     21.7100:     12.8449:      8.8651:     27.1478:     NO      : 85
+:CN(C)S(=O)(=O)N(SC(Cl)(Cl)F)c1ccccc1                                                          :     19.9304:     21.6800:     23.9269:     -2.2469:      6.1169:     YES     : 87
+:CS(=O)(=O)Oc1cc2c(cc1)OC(OCC)C2(C)C                                                           :     19.5262:     21.8400:     23.4090:     -1.5690:      5.1411:     YES     : 88
+:Clc2cc(Cl)ccc2Oc1ccc(cc1)[N+]([O-])=O                                                         :     21.9966:     26.1200:     26.5739:     -0.4539:      6.0815:     YES     : 106
+:CSc1cc(Cl)c(cc1Cl)OP(=O)(OCC)OCC                                                              :     21.7856:     26.5200:     26.3036:      0.2164:      4.1064:     YES     : 108
+:Fc1ccc(cc1Cl)N(C(=O)c2ccccc2)[C@@H](C)C(=O)OC(C)C                                             :     23.2495:     26.7000:     28.1790:     -1.4790:      5.1707:     YES     : 110
+:Clc1ccc(SCSP(=S)(OCC)OCC)cc1                                                                  :     21.6868:     27.1900:     26.1770:      1.0130:      5.0994:     YES     : 112
+:O=S(=O)(Cc1ccc(Cl)cc1)c2ccc(Cl)cc2                                                            :     24.9842:     28.8800:     30.4013:     -1.5213:      3.1015:     YES     : 115
+:CCOP(=S)(OCC)SCN1c2ccc(Cl)cc2OC1=O                                                            :     23.8775:     31.2200:     28.9835:      2.2365:      9.1421:     YES     : 120
+:OC(c1ccccc1Cl)(c2cncnc2)c3ccc(Cl)cc3                                                          :     25.3415:     31.6500:     30.8590:      0.7910:      6.1527:     YES     : 122
+:O=C(N(CCOc1c(Cl)cc(Cl)cc1Cl)C(C)C)n2ccnc2                                                     :     26.4088:     33.0700:     32.2263:      0.8437:      7.1474:     YES     : 123
+:CCOP(=S)(OCC)Oc1ccc2c(c1)OC(=O)C(Cl)=C2C                                                      :     27.6673:     33.2200:     33.8386:     -0.6186:      5.1577:     YES     : 124
+:COP(=O)(OC)O\C=C(\Cl)Cl                                                                       :      9.9828:      7.8000:     11.1830:     -3.3830:     14.0672:     YES     : 126
+:O=C(SCCC)N(CCC)CCC                                                                            :     14.4006:      9.8200:     16.8426:     -7.0226:      0.0960:     YES     : 127
+:Nc1cc(Cl)cc(Cl)c1                                                                             :     13.6939:     11.2000:     15.9373:     -4.7373:      1.0433:     YES     : 128
+:Oc2ccccc2c1ccccc1                                                                             :     13.5355:     12.4700:     15.7343:     -3.2643:      2.0522:     YES     : 130
+:O=C1NC(=O)[C@@H]2CC=CC[C@H]12                                                                 :     10.5892:     13.3900:     11.9597:      1.4303:     12.0760:     YES     : 131
+:O=C(Oc1ccccc1C(C)CC)NC                                                                        :     16.8388:     14.6000:     19.9662:     -5.3662:      1.0823:     YES     : 132
+:Cc2cc(C)nc(Nc1ccccc1)n2                                                                       :     18.1209:     17.2800:     21.6086:     -4.3286:      8.0877:     YES     : 136
+:CC(C)OP(=O)(SCc1ccccc1)OC(C)C                                                                 :     19.4105:     18.4400:     23.2607:     -4.8207:      3.1102:     YES     : 137
+:Cl[C@@H]1[C@H](Cl)[C@H](Cl)[C@H](Cl)[C@@H](Cl)[C@H]1Cl                                        :     18.5252:     20.7800:     22.1267:     -1.3467:      4.1010:     YES     : 146
+:Clc2ccc(OS(=O)(=O)c1ccccc1)cc2                                                                :     19.5145:     22.5400:     23.3940:     -0.8540:      5.0943:     YES     : 151
+:Fc3ccc(NC(=O)c2cccnc2Oc1cccc(c1)C(F)(F)F)c(F)c3                                               :     19.6252:     28.4500:     23.5359:      4.9141:     16.2097:     YES     : 166
+:CCC\C(=N\OCC)C1=C(O)CC(CC(C)SCC)CC1=O                                                         :     18.2783:     29.6300:     21.8104:      7.8196:     18.1615:     NO      : 170
+:Cl\C(Cl)=C/[C@@H]3[C@H](C(=O)O[C@@H](C#N)c2cccc(Oc1ccccc1)c2)C3(C)C                           :     22.4444:     33.3500:     27.1475:      6.2025:     28.1761:     NO      : 177
+:O=S(CCSP(=S)(OCC)OCC)CC                                                                       :     16.8123:      8.4100:     19.9322:    -11.5222:      4.1018:     YES     : 182
+:Clc1cc(Cl)c(Cl)c(Cl)c1Cl                                                                      :     15.5044:     11.1100:     18.2566:     -7.1466:      0.0535:     YES     : 183
+:Cc1cc(OC(=O)NC)cc(C)c1Br                                                                      :     15.6728:     13.2500:     18.4724:     -5.2224:      3.0849:     YES     : 186
+:S=P(Oc1cnccn1)(OCC)OCC                                                                        :     14.4383:     14.0400:     16.8909:     -2.8509:      9.0886:     YES     : 188
+:COP1(=S)Oc2ccccc2CO1                                                                          :     13.5035:     16.1400:     15.6933:      0.4467:     10.0674:     YES     : 192
+:CN(C)C(=O)NC1CCCCCCC1                                                                         :     12.0602:     17.9500:     13.8443:      4.1057:      4.1036:     YES     : 198
+:Nc1nc(NC(C)CC)nc(Cl)n1                                                                        :     17.4547:     18.3200:     20.7552:     -2.4352:      7.0987:     YES     : 201
+:Clc1c(N)cc(Cl)c(Cl)c1Cl                                                                       :     18.0622:     18.5500:     21.5335:     -2.9835:      0.0629:     YES     : 202
+:Cc1cc(ccc1S(=O)(C)=O)OP(=O)(NC(C)C)OCC                                                        :     26.5497:     31.3400:     32.4068:     -1.0668:      5.1420:     YES     : 211
+:Clc4ccc(N1C(=O)c3cc(F)ccc3N=C1n2cncn2)c(Cl)c4                                                 :     18.1553:     32.6200:     21.6527:     10.9673:     30.1664:     NO      : 213
+:Clc3ccc(CCC(Cn1cncn1)(C#N)c2ccccc2)cc3                                                        :     25.5988:     34.0200:     31.1886:      2.8314:     16.1603:     YES     : 214
+:Oc1ccc(CC(C)NC)cc1                                                                            :     17.3767:     21.0100:     20.6552:      0.3548:      0.0633:     YES     : 216
+:CC(C)(C)C1=NN=C(SC)N(/N=C/C(C)C)C1=O                                                          :     15.8651:     21.0600:     18.7188:      2.3412:     24.1460:     NO      : 217
+:Cc3cc(C)nn3c1nc2ccccc2n1                                                                      :     18.7880:     21.7300:     22.4633:     -0.7333:     12.1052:     YES     : 220
+:Clc1cc(C)c(OCC(=O)OCCOCCCC)cc1                                                                :     18.4393:     22.6100:     22.0166:      0.5934:      1.1233:     YES     : 225
+:OC(C)(c1ccc(Cl)cc1)c2ccc(Cl)cc2                                                               :     18.9569:     23.2900:     22.6797:      0.6103:      1.0974:     YES     : 228
+:CCCCSP(=O)(SCCCC)SCCCC                                                                        :     20.0360:     24.0800:     24.0621:      0.0179:      3.1283:     YES     : 230
+:CCOP(=S)(OCC)N2C(=O)c1ccccc1C2=O                                                              :     21.5635:     24.8200:     26.0190:     -1.1990:      9.1131:     YES     : 234
+:Clc1ccc(cc1)C2SC(=O)N(C2C)C(=O)NC3CCCCC3                                                      :     26.1110:     26.4800:     31.8448:     -5.3648:     15.1455:     YES     : 239
+:Clc2ccc(c1cc(Cl)c(Cl)cc1Cl)c(Cl)c2Cl                                                          :     20.4890:     26.8400:     24.6424:      2.1976:      3.0945:     YES     : 240
+:FC(F)(F)c1cc(ccc1)C(c2ccccc2)(c3ccccc3)n4cncn4                                                :     16.8390:     28.3900:     19.9664:      8.4236:     22.1890:     NO      : 246
+:Clc1c(cc(Cl)c(Cl)c1Cl)c2cc(Cl)c(Cl)cc2Cl                                                      :     25.0447:     29.0500:     30.4788:     -1.4288:      2.1124:     YES     : 249
+:O=C1C=3CCCC=3NC(=O)N1C2CCCCC2                                                                 :     17.0015:     29.7000:     20.1747:      9.5253:     19.1438:     NO      : 252
+:O=[N+]([O-])c1c(C)c(C)c(C)c(c1C(C)(C)C)[N+]([O-])=O                                           :     21.8208:     20.4000:     26.3487:     -5.9487:      3.1287:     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                        :     10.9970:     19.6700:     12.4822:      7.1878:     36.0978:     NO      : 265
+:O=C1N(C(=O)OC1(C)C=C)c2cc(Cl)cc(Cl)c2                                                         :     17.9732:     20.2900:     21.4194:     -1.1294:      5.1519:     YES     : 267
+:Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@@H](Cl)[C@@H](Cl)[C@H]1Cl                                       :     18.1532:     21.1600:     21.6501:     -0.4901:      4.0991:     YES     : 269
+:[O-][N+](=O)c1c(C)c(C)cc([N+]([O-])=O)c1NC(CC)CC                                              :     21.1194:     22.5900:     25.4500:     -2.8600:      4.1238:     YES     : 274
+:O=C(Nc1ccccc1)C=2SCCOC=2C                                                                     :     19.4171:     26.2300:     23.2693:      2.9607:     12.0876:     YES     : 281
+:COP(=S)(OC)SCN2C(=O)c1ccccc1C2=O                                                              :     23.4756:     30.4600:     28.4686:      1.9914:     10.1146:     YES     : 292
+:O=C(OCC)c1cn2nc(cc2nc1C)OP(=S)(OCC)OCC                                                        :     25.4983:     31.6000:     31.0599:      0.5401:     12.1543:     YES     : 293
+:ClC1=C(OP(=O)(OC)OC)[C@H]2CC=C[C@@H]12                                                        :     11.7455:     13.7800:     13.4412:      0.3388:     10.1269:     YES     : 298
+:CCCN(CC1CC1)c2c(cc(cc2[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O                                      :     10.4969:     17.3600:     11.8415:      5.5185:     14.1907:     YES     : 303
+:Clc1ccc(NC(=O)CC)cc1Cl                                                                        :     21.3473:     22.6800:     25.7420:     -3.0620:      0.0756:     YES     : 310
+:ClCC(=O)N(COCCCC)c1c(cccc1CC)CC                                                               :     19.3647:     23.8200:     23.2021:      0.6179:      4.1162:     YES     : 313
+:Clc2ccccc2C(C(Cl)Cl)c1ccc(Cl)cc1                                                              :     18.8005:     24.9400:     22.4793:      2.4607:      4.0863:     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              :     14.7357:     25.1500:     17.2719:      7.8781:     33.1255:     NO      : 316
+:Fc1ccc(cc1Cl)N(C(=O)c2ccccc2)[C@@H](C)C(=O)OC                                                 :     22.2981:     25.9000:     26.9601:     -1.0601:      4.1609:     YES     : 318
+:S=P(OCC)(Oc1ccc(C#N)cc1)c2ccccc2                                                              :     21.7169:     28.4300:     26.2155:      2.2145:     10.1102:     YES     : 320
+:O=C(SCC)N1CCCCCC1                                                                             :     12.9325:     11.9200:     14.9618:     -3.0418:      3.1106:     YES     : 326
+:[O-][N+](=O)c1ccc(cc1)Oc2ccc(cc2[N+]([O-])=O)C(F)(F)F                                         :     16.3984:     26.5900:     19.4020:      7.1880:      7.1543:     YES     : 337
+:N#Cc3cncc3c1cccc2OC(F)(F)Oc12                                                                 :     15.5739:     28.9300:     18.3458:     10.5842:     19.1267:     NO      : 340
+:Clc1ccc(cc1)[C@H](C(C)C)C(=O)O[C@H](C#N)c3cccc(Oc2ccccc2)c3                                   :     27.3539:     34.6500:     33.4370:      1.2130:     13.1955:     YES     : 344
+:CC(C)(C)C(=O)N(Cc1ccccc1)C(C)C                                                                :     14.0261:     15.3000:     16.3628:     -1.0628:      2.1123:     YES     : 346
+:Clc2cc(Cl)ccc2c1ccc(Cl)cc1                                                                    :     15.1405:     18.1500:     17.7905:      0.3595:      2.0671:     YES     : 348
+:Cc1csc(C)c1N(C(C)COC)C(=O)CCl                                                                 :     15.7939:     19.5500:     18.6275:      0.9225:     10.1159:     YES     : 351
+:O=P(N(C)C)(N(C)C)n1nc(nc1N)c2ccccc2                                                           :     22.0312:     27.0200:     26.6182:      0.4018:     13.1606:     YES     : 363
+:Cc1cc(ccc1S(=O)C)OP(=O)(NC(C)C)OCC                                                            :     25.7216:     31.0300:     31.3459:     -0.3159:      5.1316:     YES     : 368
-:CC(C)OC(=O)Nc1ccccc1                                                                          :     14.6380:     11.3600:     17.1467:     -5.7867:      2.0723:     YES     : 15
-:CCN(C(=O)SCC)C1CCCCC1                                                                         :     12.4081:     13.5600:     14.2900:     -0.7300:      5.0938:     YES     : 16
-:CCOP(=S)(OCC)Oc1cnc2ccccc2n1                                                                  :     21.1704:     23.1000:     25.5154:     -2.4154:      5.1162:     YES     : 29
-:S=P(SCSP(=S)(OCC)OCC)(OCC)OCC                                                                 :     17.6018:     26.6900:     20.9436:      5.7464:      8.1269:     YES     : 41
-:COc1ccc(cc1)C(c2ccc(OC)cc2)C(Cl)(Cl)Cl                                                        :     22.8611:     29.3800:     27.6814:      1.6986:      4.1278:     YES     : 48
-:FC(F)(F)c1cc(ccc1)N2N=CC(NC)=C(Cl)C2=O                                                        :     15.9652:     29.9900:     18.8470:     11.1430:     21.1260:     NO      : 50
-:O=C(SCCC)N(CCCC)CC                                                                            :     14.4006:     10.1800:     16.8426:     -6.6626:      0.0960:     YES     : 58
-:COc1cc(Cl)c(cc1Cl)OC                                                                          :     16.1012:     11.8500:     19.0213:     -7.1713:      2.0584:     YES     : 60
-:Clc1c([N+]([O-])=O)c(Cl)c(Cl)cc1Cl                                                            :     17.8114:     13.5400:     21.2122:     -7.6722:      2.0714:     YES     : 61
-:[O-][N+](=O)c1cc(cc([N+]([O-])=O)c1N(CCC)CCC)C(F)(F)F                                         :     16.7376:     15.2300:     19.8365:     -4.6065:      7.1952:     YES     : 65
-:CCOP(=S)(OCC)OP(=S)(OCC)OCC                                                                   :     18.4278:     15.5500:     22.0019:     -6.4519:      0.1324:     YES     : 67
-:CSc1nc(NC)nc(NC(C)C)n1                                                                        :     19.5788:     19.6400:     23.4764:     -3.8364:      8.0982:     YES     : 76
-:CCN(CC)c1nc(C)cc(OP(=S)(OC)OC)n1                                                              :     19.3855:     20.3000:     23.2288:     -2.9288:      4.1464:     YES     : 79
-:OC(c1ccc(Cl)cc1)(c2ccc(Cl)cc2)C(Cl)(Cl)Cl                                                     :     21.9076:     21.3300:     26.4598:     -5.1298:      4.1121:     YES     : 82
-:CCN(CC)c1nc(C)cc(OP(=S)(OCC)OCC)n1                                                            :     20.5651:     21.5900:     24.7400:     -3.1500:      4.1518:     YES     : 84
-:CN(C)S(=O)(=O)N(SC(Cl)(Cl)F)c1ccc(C)cc1                                                       :     20.8490:     23.4500:     25.1037:     -1.6537:      6.1265:     YES     : 92
-:CC1(OC(=O)N(C1=O)c2cc(Cl)cc(Cl)c2)C(=O)OCC                                                    :     19.7142:     23.8300:     23.6498:      0.1802:      5.1565:     YES     : 93
-:Clc1cc(I)c(Cl)cc1OP(=S)(OC)OC                                                                 :     19.5676:     24.3300:     23.4621:      0.8679:      9.0903:     YES     : 95
-:Brc1cc(Cl)c(OP(=O)(OCC)SCCC)cc1                                                               :     20.4393:     24.6500:     24.5788:      0.0712:      3.1109:     YES     : 97
-:CC(C)(C)/N=C2\SCN(c1ccccc1)C(=O)N2C(C)C                                                       :     20.5409:     24.8700:     24.7089:      0.1611:     21.1215:     NO      : 99
-:Clc1ccc(cc1)S(=O)(=O)Oc2ccc(Cl)cc2                                                            :     23.0314:     25.0500:     27.8995:     -2.8495:      5.0974:     YES     : 101
-:CSc1nc(NCCCOC)nc(NC(C)C)n1                                                                    :     20.8993:     25.6300:     25.1680:      0.4620:     11.1169:     YES     : 103
-:Clc1cc(OCCOC(=O)C(C)(Cl)Cl)c(Cl)cc1Cl                                                         :     20.6591:     25.6800:     24.8604:      0.8196:      2.1191:     YES     : 104
-:Clc1ccc(cc1)C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl                                                        :     22.4891:     27.2200:     27.2048:      0.0152:      3.1105:     YES     : 111
-:O=P(Sc1ccccc1)(Sc2ccccc2)OCC                                                                  :     20.1557:     27.9400:     24.2155:      3.7245:     12.0842:     YES     : 114
-:ClC2=C(Cl)[C@]3(Cl)C1COS(=O)(=O)OCC1[C@@]2(Cl)C3(Cl)Cl                                        :     16.8448:     29.0500:     19.9739:      9.0761:     29.1058:     NO      : 116
-:OC(c1ccc(Br)cc1)(c2ccc(Br)cc2)C(=O)OC(C)C                                                     :     20.1401:     29.3000:     24.1955:      5.1045:     15.1246:     YES     : 117
-:COP(=S)(OC)SCN1N=Nc2ccccc2C1=O                                                                :     23.0547:     31.4100:     27.9293:      3.4807:     12.1496:     YES     : 121
-:[O-][N+](=O)c1cc(cc([N+]([O-])=O)c1N(CCCC)CC)C(F)(F)F                                         :     13.5627:     15.2300:     15.7691:     -0.5391:      8.1864:     YES     : 133
-:CC(C)n1nc(OP(=S)(OCC)OCC)nc1Cl                                                                :     17.3816:     18.5400:     20.6616:     -2.1216:      5.1438:     YES     : 138
-:C[C@@H]2CN(CC(C)Cc1ccc(cc1)C(C)(C)C)C[C@H](C)O2                                               :     17.0475:     19.2200:     20.2336:     -1.0136:      7.1563:     YES     : 139
-:ClCC(=O)N(CCOCCC)c1c(cccc1CC)CC                                                               :     19.2965:     24.6700:     23.1147:      1.5553:      4.1102:     YES     : 160
-:O=C(OC)\C(=N\OC)c2ccccc2COc1ccccc1C                                                           :     22.9300:     25.0400:     27.7696:     -2.7296:     18.1081:     NO      : 161
-:CCCc1cc2OCOc2cc1COCCOCCOCCCC                                                                  :     18.2490:     27.4600:     21.7728:      5.6872:     13.1249:     YES     : 164
-:CC(C)Oc1cccc(c1)NC(=O)c2ccccc2C                                                               :     23.1852:     27.9100:     28.0966:     -0.1866:      3.1129:     YES     : 165
-:O=C(OCC)NCCOc1ccc(cc1)Oc2ccccc2                                                               :     23.2938:     29.5700:     28.2357:      1.3343:      4.1102:     YES     : 169
-:Clc1ccc(cc1)N(C(C)C)C(=O)CSP(=S)(OC)OC                                                        :     24.4492:     30.6800:     29.7159:      0.9641:      6.1374:     YES     : 171
-:CN(c1ccccc1)C(=O)COc2nc3ccccc3s2                                                              :     23.1639:     31.2900:     28.0693:      3.2207:     11.1142:     YES     : 172
-:Clc1ccc(cc1)Oc2ccc(c(Cl)c2)C4(Cn3ncnc3)OCC(C)O4                                               :     22.4749:     35.4000:     27.1866:      8.2134:     25.1422:     NO      : 178
-:O=C4C=1CCCCC=1C(=O)N4c2cc3c(cc2F)OCC(=O)N3CC#C                                                :     24.9320:     35.5000:     30.3344:      5.1656:     31.2007:     NO      : 179
-:O=C(OCCCCC)COc1cc(c(F)cc1Cl)N3C(=O)C=2CCCCC=2C3=O                                             :     29.1369:     36.3400:     35.7214:      0.6186:     23.1975:     NO      : 180
-:CN(C)P(F)(=O)N(C)C                                                                            :      6.3288:      5.6200:      6.5018:     -0.8818:      4.0803:     YES     : 181
-:Clc1ccc(C[C@@H](Cl)C(=O)OC)cc1                                                                :     15.9073:     13.5700:     18.7729:     -5.2029:      0.0789:     YES     : 187
-:CNC(=O)N(C)c1nc2ccccc2s1                                                                      :     18.6775:     16.3400:     22.3217:     -5.9817:      8.0863:     YES     : 193
-:Clc2ccc(Cl)cc2c1ccc(Cl)cc1                                                                    :     15.1405:     18.1900:     17.7905:      0.3995:      2.0671:     YES     : 200
-:Clc2ccc(Cl)cc2c1cc(Cl)ccc1Cl                                                                  :     16.1125:     19.4800:     19.0357:      0.4443:      2.0743:     YES     : 207
-:O=C1NCCN1C(=O)NCC(C)C                                                                         :     13.0273:     19.2400:     15.0832:      4.1568:      8.0938:     YES     : 208
-:O=S(C)(=O)c1cc(c(c(c1)[N+]([O-])=O)N(CCC)CCC)[N+]([O-])=O                                     :     27.5569:     30.9200:     33.6971:     -2.7771:      6.1646:     YES     : 210
-:Clc1cccc(c1Cl)c2cncc2C#N                                                                      :     19.9944:     32.3700:     24.0088:      8.3612:      9.0831:     YES     : 212
-:Cc1cc(OP(=S)(OCC)OCC)nc(n1)N(C)C                                                              :     18.9314:     20.5900:     22.6471:     -2.0571:      6.1409:     YES     : 215
-:CCOP(=S)(OCC)SCS(=O)(=O)CC                                                                    :     19.6028:     23.1500:     23.5071:     -0.3571:      2.1075:     YES     : 227
-:FC(F)(F)c1cccc(c1)N2CC(CCl)C(Cl)C2=O                                                          :     13.2235:     24.3100:     15.3346:      8.9754:     18.1147:     NO      : 231
-:ClC(Cl)C(c1ccc(CC)cc1)c2ccc(cc2)CC                                                            :     23.4388:     24.8100:     28.4214:     -3.6114:      2.1172:     YES     : 233
-:O=S(=O)(CCSP(=S)(OCC)OCC)CC                                                                   :     20.1600:     26.1600:     24.2210:      1.9390:      5.1107:     YES     : 238
-:Cc1cc(ccc1S(=O)C)OP(=S)(OC)OC                                                                 :     23.1303:     28.0600:     28.0262:      0.0338:      4.1140:     YES     : 245
-:O=C(O)COc1nc(F)c(Cl)c(N)c1Cl                                                                  :     20.1079:     28.4500:     24.1543:      4.2957:      6.1065:     YES     : 247
-:O=C1C(=NN=C(C)N1N)c2ccccc2                                                                    :     18.7498:     28.6300:     22.4144:      6.2156:     11.1425:     YES     : 248
-:Clc2c(C(=O)NCc1ccc(cc1)C(C)(C)C)n(C)nc2CC                                                     :     19.6788:     29.3200:     23.6045:      5.7155:      8.1681:     YES     : 251
-:[O-][N+](=O)c1cc2c(c(c1C)[N+]([O-])=O)C(C)(C)CC2(C)C                                          :     21.6978:     19.4600:     26.1911:     -6.7311:      7.1453:     YES     : 253
-:ClCC(=O)N(CC=C)CC=C                                                                           :     10.1934:      8.7800:     11.4527:     -2.6727:      6.0678:     YES     : 259
-:ClC(Cl)(Cl)c1nc(OCC)sn1                                                                       :     13.5885:     10.4200:     15.8022:     -5.3822:      9.0744:     YES     : 260
-:CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n2cncn2                                                          :     20.0658:     22.2200:     24.1003:     -1.8803:      8.1213:     YES     : 272
-:CN(C)C(=O)SCCCCOc1ccccc1                                                                      :     19.7627:     23.7900:     23.7119:      0.0781:      2.0939:     YES     : 276
-:CC(C)(C)c1ccc(OCC(C)OS(=O)OCCCl)cc1                                                           :     19.9174:     25.6000:     23.9102:      1.6898:      7.1185:     YES     : 279
-:Clc1ccc(cc1)C(C(Cl)Cl)c2ccc(Cl)cc2                                                            :     21.0028:     26.5900:     25.3007:      1.2893:      1.1086:     YES     : 282
-:CSc1ccc(OP(=S)(OCC)SCCC)cc1                                                                   :     22.0700:     26.8700:     26.6679:      0.2021:      3.1155:     YES     : 283
-:Clc1ccc(c(Cl)c1)[C@]3(Cn2ncnc2)OC[C@@H](CC)O3                                                 :     18.5905:     26.8100:     22.2103:      4.5997:     19.1113:     NO      : 284
-:O=S(C)c1ccc(OP(=S)(OCC)OCC)cc1                                                                :     21.5613:     27.9400:     26.0162:      1.9238:      1.1211:     YES     : 286
-:CCCN(CCC)C(=O)SCC                                                                             :     11.6161:      8.5400:     13.2754:     -4.7354:      2.0777:     YES     : 295
-:N#Cc1c(Cl)cccc1Cl                                                                             :     11.3532:      9.7500:     12.9385:     -3.1885:      5.0437:     YES     : 296
-:Clc1cc(NC(=O)N(C)OC)ccc1Br                                                                    :     20.3685:     24.3700:     24.4880:     -0.1180:      3.0873:     YES     : 314
-:Clc2ccccc2C(c1ccc(Cl)cc1)C(Cl)(Cl)Cl                                                          :     18.5551:     25.5600:     22.1649:      3.3951:      4.0970:     YES     : 317
-:CCOP(=S)(OCC)Oc1ncn(n1)c2ccccc2                                                               :     21.7592:     28.2300:     26.2698:      1.9602:      6.1423:     YES     : 319
-:S=P(OCC)(Oc1ccc(cc1)[N+]([O-])=O)c2ccccc2                                                     :     22.8543:     30.0600:     27.6727:      2.3873:      6.1213:     YES     : 322
-:CN(C)C2=NC(=O)N(C1CCCCC1)C(=O)N2C                                                             :     18.1044:     30.1400:     21.5875:      8.5525:     13.1307:     YES     : 323
-:c1cc(ccc1)c2ccccc2                                                                            :     14.7923:      9.0000:     17.3444:     -8.3444:      0.0636:     YES     : 325
-:Cl[C@@H]1[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@H](Cl)[C@@H]1Cl                                       :     18.1532:     17.4800:     21.6501:     -4.1701:      4.0991:     YES     : 327
-:ClC2=C(Cl)C3(Cl)C1C=CC(Cl)C1C2(Cl)C3(Cl)Cl                                                    :     14.8084:     18.4900:     17.3650:      1.1250:     23.1112:     NO      : 330
-:COP(=S)(OC)SCC(=O)N(C)C=O                                                                     :     19.0148:     21.4200:     22.7539:     -1.3339:      0.1173:     YES     : 332
-:Cc2ccc(/N=C/N(C)/C=N/c1ccc(C)cc1C)c(C)c2                                                      :     18.2298:     30.2900:     21.7481:      8.5419:     30.1065:     NO      : 341
-:CCC\C(=N\OCC)C=1C(=O)CC(CC=1O)C2CCCSC2                                                        :     21.7740:     33.0500:     26.2886:      6.7614:     25.1470:     NO      : 343
-:Clc1c(OC)c(Cl)c(Cl)c(Cl)c1Cl                                                                  :     15.7815:     15.1900:     18.6117:     -3.4217:      0.0777:     YES     : 345
-:n1c3ccccc3nc1c2ccco2                                                                          :     15.1192:     22.1000:     17.7632:      4.3368:     12.0752:     YES     : 357
-:O=C(c1ccc(Br)cc1)c2ccc(Br)cc2                                                                 :     19.7059:     25.3000:     23.6393:      1.6607:     12.0772:     YES     : 359
-:CC1CS\C(=N/P(=O)(OCC)OCC)S1                                                                   :     14.5710:     25.2900:     17.0608:      8.2292:     19.0824:     NO      : 360
-:Cc1cc(ccc1S(=O)(C)=O)OP(=S)(OC)OC                                                             :     23.9584:     28.5500:     29.0871:     -0.5371:      4.1244:     YES     : 365
-:BrC2CC(Cn1cncn1)(OC2)c3ccc(Cl)cc3Cl                                                           :     18.7629:     29.9000:     22.4312:      7.4688:     19.1218:     NO      : 367
#:Clc1nc(NCC)nc(NCC)n1                                                                          :     18.2315:     17.8500:     21.7503:     -3.9003:      7.0873:     YES     : 2
#:COP(=S)(NCC)OC(\C)=C/C(=O)OC(C)C                                                              :     15.3823:     17.9700:     18.1002:     -0.1302:     16.1173:     YES     : 3
#:Clc1cc(Cl)ccc1OP(=S)(OCC)OCC                                                                  :     19.7618:     18.8000:     23.7109:     -4.9109:      3.0952:     YES     : 4
#:Clc2nc(NC1CC1)nc(NC(C)C)n2                                                                    :     14.8021:     20.1800:     17.3570:      2.8230:     16.0988:     YES     : 6
#:O=C2c1ccccc1C(=O)c3ccccc23                                                                    :     20.5775:     21.4900:     24.7559:     -3.2659:      7.0894:     YES     : 10
#:ClC(Cl)C(=O)N(CC=C)CC=C                                                                       :     12.5653:      9.7400:     14.4914:     -4.7514:      5.0830:     YES     : 13
#:CSc1nc(NC(C)C)nc(NC(C)C)n1                                                                    :     19.8201:     20.1300:     23.7856:     -3.6556:      8.1222:     YES     : 19
#:CCSCSP(=S)(OCC)OCC                                                                            :     15.3437:     15.4600:     18.0508:     -2.5908:      5.0769:     YES     : 21
#:Nc1nc(NC(C)C)nc(Cl)n1                                                                         :     15.7401:     16.7600:     18.5587:     -1.7987:      7.0895:     YES     : 23
#:ClC2=C(Cl)[C@]3(Cl)[C@H]1C[C@@H](Cl)[C@H](Cl)[C@H]1[C@@]2(Cl)C3(Cl)Cl                         :     17.1319:     23.2900:     20.3417:      2.9483:     24.1089:     NO      : 30
#:O=C(OCC)C(SP(=S)(OC)OC)c1ccccc1                                                               :     21.0036:     23.3000:     25.3017:     -2.0017:      3.1212:     YES     : 31
#:Clc1cc(Cl)ccc1OP(=S)(OCC)SCCC                                                                 :     22.6030:     24.0400:     27.3508:     -3.3108:      3.1082:     YES     : 33
#:Clc1cc(cc(Cl)c1)N2C(=O)C3(C)CC3(C)C2=O                                                        :     20.6663:     24.3600:     24.8696:     -0.5096:     20.1024:     NO      : 36
#:O=C1SC(=NN1CSP(=S)(OC)OC)OC                                                                   :     16.9345:     24.4900:     20.0888:      4.4012:     15.1088:     YES     : 37
#:Clc2cc(Cl)ccc2Oc1ccc(OC(C)C(=O)OC)cc1                                                         :     21.5046:     28.0800:     25.9435:      2.1365:      4.1285:     YES     : 43
#:Cl\C(Cl)=C/[C@@H]3[C@@H](C(=O)OCc2cccc(Oc1ccccc1)c2)C3(C)C                                    :     20.9453:     31.6800:     25.2270:      6.4530:     23.1593:     NO      : 54
#:Cl\C=C(\Cl)CSC(=O)N(C(C)C)C(C)C                                                               :     11.5205:     15.2900:     13.1529:      2.1371:     17.0924:     YES     : 64
#:Clc1cc(NC(=O)OC(C)C)ccc1                                                                      :     18.9466:     15.4900:     22.6665:     -7.1765:      0.0868:     YES     : 66
#:CC(C)(C)SCSP(=S)(OCC)OCC                                                                      :     15.0702:     16.8300:     17.7005:     -0.8705:      4.1045:     YES     : 69
#:Clc1nc(NC(C)C)nc(NC(C)C)n1                                                                    :     20.1009:     17.6700:     24.1453:     -6.4753:      5.1250:     YES     : 71
#:S=P(Oc1ccc(cc1)C#N)(OC)OC                                                                     :     13.4348:     18.7300:     15.6053:      3.1247:     11.0790:     YES     : 74
#:Clc1cc(Cl)c(Cl)nc1OP(=S)(OC)OC                                                                :     18.1548:     19.3800:     21.6522:     -2.2722:      6.0989:     YES     : 75
#:ClCC(=O)N(CCOC)c1c(C)cccc1C                                                                   :     15.5922:     19.8000:     18.3691:      1.4309:      3.0862:     YES     : 77
#:ClCC(=O)N(COC)c1c(cccc1CC)CC                                                                  :     17.4588:     20.0300:     20.7605:     -0.7305:      4.0961:     YES     : 78
#:CCCOP(=S)(OP(=S)(OCCC)OCCC)OCCC                                                               :     21.0600:     20.6200:     25.3740:     -4.7540:      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                :     14.7028:     21.6300:     17.2298:      4.4002:     28.1265:     NO      : 83
#:Clc1cc(ccc1OP(=O)(NC)OC)C(C)(C)C                                                              :     22.3624:     22.9300:     27.0425:     -4.1125:      4.1193:     YES     : 89
#:ClC2=C(Cl)[C@]3(Cl)[C@H]1C[C@H](Cl)[C@H](Cl)[C@H]1[C@@]2(Cl)C3(Cl)Cl                          :     17.5039:     23.5500:     20.8183:      2.7317:     24.1108:     NO      : 91
#:O=P(OC)(OC)OC(\C)=C\C(=O)OC(C)c1ccccc1                                                        :     17.5658:     23.9400:     20.8976:      3.0424:     18.1247:     NO      : 94
#:Clc1cc(C(=C\Cl)\OP(=O)(OOC)OOC)c(Cl)cc1Cl                                                     :     21.7518:     24.3600:     26.2602:     -1.9002:     19.1045:     NO      : 96
#:OC(CCCC)(Cn1cncn1)c2ccc(Cl)cc2Cl                                                              :     21.4231:     24.9200:     25.8391:     -0.9191:     10.1269:     YES     : 100
#:O[C@H]([C@H](Cc1ccc(Cl)cc1)n2cncn2)C(C)(C)C                                                   :     15.9243:     25.2100:     18.7946:      6.4154:     11.1286:     YES     : 102
#:OC(c1ccc(Cl)cc1)(c2ccc(Cl)cc2)C(=O)OC(C)C                                                     :     21.4258:     25.8500:     25.8426:      0.0074:      3.1337:     YES     : 105
#:Clc1ccc(cc1Cl)N(C(=O)c2ccccc2)[C@@H](C)C(=O)OCC                                               :     25.8065:     29.4000:     31.4547:     -2.0547:      2.1685:     YES     : 118
#:COP(=S)(OC)O\C=C(/C)C(=O)OC                                                                   :     11.1500:     11.8600:     12.6782:     -0.8182:     13.1017:     YES     : 129
#:Cl/C(Cl)=C(/Cl)CSC(=O)N(C(C)C)C(C)C                                                           :     13.6278:     17.1200:     15.8525:      1.2675:     18.0967:     NO      : 135
#:CSc1nc(NCC)nc(NC(C)C)n1                                                                       :     18.7354:     20.1100:     22.3959:     -2.2859:      9.0991:     YES     : 143
#:O=[N+]([O-])c1ccc(cc1Cl)OP(=S)(OC)OC                                                          :     22.7011:     22.8600:     27.4764:     -4.6164:      2.1132:     YES     : 153
#:O=C2CC(OC(=O)C1C(/C=C(\C)C)C1(C)C)C(C)=C2CC#C                                                 :     16.2070:     23.1100:     19.1567:      3.9533:     29.1506:     NO      : 154
#:CCOP(=S)(OCC)SCC(=O)N(C)C(=O)OCC                                                              :     19.7895:     23.4600:     23.7464:     -0.2864:      0.1460:     YES     : 156
#:FC(F)C(F)(F)OCC(Cn1cncn1)c2ccc(Cl)cc2Cl                                                       :      9.7752:     23.3500:     10.9170:     12.4330:     18.1585:     NO      : 157
#:Clc2cccc(F)c2CN(CC)c1c(cc(cc1[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O                               :     15.2882:     24.1000:     17.9797:      6.1203:     12.2090:     YES     : 158
#:CC(C)(C)C(O)C(Oc1ccc(Cl)cc1)n2cncn2                                                           :     17.9624:     24.2200:     21.4056:      2.8144:      9.1219:     YES     : 159
#:C[Si](Cn1cncn1)(c2ccc(F)cc2)c3ccc(F)cc3                                                       :     17.8789:     26.1900:     21.2987:      4.8913:     17.1550:     YES     : 163
#:CC(C)(C)c1ccc(cc1)CCOc3ncnc2ccccc23                                                           :     21.4973:     28.9700:     25.9342:      3.0358:      9.1352:     YES     : 167
#:CC(C)(C)N2N=CC(SCc1ccc(cc1)C(C)(C)C)=C(Cl)C2=O                                                :     23.7976:     31.8600:     28.8811:      2.9789:     15.1625:     YES     : 174
#:Clc2cc(ccc2Oc1cc(C(=O)OCC(=O)OCC)c(cc1)[N+]([O-])=O)C(F)(F)F                                  :     22.0392:     32.0100:     26.6285:      5.3815:     11.1981:     YES     : 175
#:CC(C)COP(=O)(OCC(C)C)OCC(C)C                                                                  :     11.4522:     11.6500:     13.0654:     -1.4154:      1.1176:     YES     : 184
#:Nc1c(Cl)c(C)cc(Cl)c1Cl                                                                        :     15.0206:     14.2200:     17.6369:     -3.4169:      1.0618:     YES     : 189
#:COc1nc(NCC)nc(NCC)n1                                                                          :     19.2304:     16.6900:     23.0301:     -6.3401:      8.0884:     YES     : 194
#:COc1nc(NCC)nc(NC(C)C)n1                                                                       :     20.0151:     16.7000:     24.0354:     -7.3354:      7.1030:     YES     : 195
#:Clc1nc(NCC)nc(n1)N(CC)CC                                                                      :     17.7002:     17.5300:     21.0697:     -3.5397:      9.0958:     YES     : 197
#:O=[N+]([O-])c1cc(cc(c1)C(=O)OC(C)C)C(=O)OC(C)C                                                :     19.5936:     21.6900:     23.4954:     -1.8054:      2.1540:     YES     : 219
#:CC(C)NP(=O)(OCC)Oc1ccccc1C(=O)OC(C)C                                                          :     18.9186:     22.0400:     22.6306:     -0.5906:      4.1313:     YES     : 221
#:Clc1cc(ccc1OP(=S)(OC)OC)[N+]([O-])=O                                                          :     22.3588:     22.4400:     27.0379:     -4.5979:      4.1073:     YES     : 224
#:S=P(N)(Oc1ccccc1C(=O)OC(C)C)OC                                                                :     16.6757:     22.8700:     19.7572:      3.1128:      6.1061:     YES     : 226
#:Clc1cc(Cl)ccc1C(/OP(=O)(OCC)OCC)=C\Br                                                         :     20.2483:     24.6200:     24.3341:      0.2859:     14.1045:     YES     : 232
#:OC(Cn1cncn1)(c2ccccc2F)c3ccc(F)cc3                                                            :     19.7382:     25.3100:     23.6806:      1.6294:     16.1503:     YES     : 236
#:O=C(OCc2cc(Cc1ccccc1)oc2)[C@@H]3[C@H](/C=C(\C)C)C3(C)C                                        :     20.5740:     27.2600:     24.7514:      2.5086:     32.1456:     NO      : 241
#:O=C(OCC#C)[C@@H](C)Oc1ccc(cc1)Oc2ncc(Cl)cc2F                                                  :     20.4612:     27.7400:     24.6069:      3.1331:     14.1226:     YES     : 244
#:[O-][N+](=O)c1ccc(OP(=O)(OC)OC)cc1                                                            :     19.5645:     19.8300:     23.4580:     -3.6280:      0.1052:     YES     : 256
#:COc1nc(NCC)nc(N[C@H](C)CC)n1                                                                  :     20.6322:     18.3600:     24.8260:     -6.4660:      7.1164:     YES     : 263
#:O=C(Oc1cc(C)c(c(C)c1)N(C)C)NC                                                                 :     19.7706:     18.8300:     23.7221:     -4.8921:      1.1033:     YES     : 264
#:Cc1cc(ccc1SC)OP(=S)(OC)OC                                                                     :     19.7044:     21.5300:     23.6373:     -2.1073:      4.0991:     YES     : 270
#:[O-][N+](=O)c1ccc(OP(=O)(OCC)OCC)cc1                                                          :     20.7440:     21.5700:     24.9692:     -3.3992:      0.1106:     YES     : 271
#:S=P(Oc1ccc(cc1)[N+]([O-])=O)(OCC)OCC                                                          :     18.1577:     22.3200:     21.6558:      0.6642:      6.0956:     YES     : 273
#:CCN(CC)C(=O)C(C)Oc2cccc1ccccc12                                                               :     18.8810:     24.8400:     22.5824:      2.2576:      5.1025:     YES     : 277
#:CCCCN(CCCC)SN(C)C(=O)Oc1cccc2CC(C)(C)Oc12                                                     :     26.3888:     28.7000:     32.2007:     -3.5007:      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~~:     10.5687:     28.7200:     11.9336:     16.7864:     49.0829:     NO      : 288
#:CCOP(=S)(OCC)OC=1C=CC(=O)N(N=1)c2ccccc2                                                       :     22.7201:     30.1700:     27.5008:      2.6692:     10.1712:     YES     : 291
#:O=P(OC)(OC)OC(/C)=C/C(=O)OC                                                                   :     10.0396:     11.2300:     11.2557:     -0.0257:     17.0932:     YES     : 297
#:CCCSP(=O)(SCCC)OCC                                                                            :     15.2206:     14.4000:     17.8931:     -3.4931:      3.0892:     YES     : 299
#:CSc1nc(NCC)nc(NC(C)(C)C)n1                                                                    :     19.6834:     20.6100:     23.6105:     -3.0005:      9.1132:     YES     : 306
#:Clc2cc(OP(=S)(OC)c1ccccc1)c(Cl)cc2Br                                                          :     22.1992:     30.1900:     26.8334:      3.3566:      4.1252:     YES     : 321
#:CCOP(=S)(OCC)SCN1N=Nc2ccccc2C1=O                                                              :     24.1694:     32.0100:     29.3574:      2.6526:     12.1570:     YES     : 324
#:O=C1C(=NN=C(SC)N1N)C(C)(C)C                                                                   :     13.8387:     20.3300:     16.1227:      4.2073:     13.1432:     YES     : 331
#:O=C2CC(OC(=O)[C@@H]1[C@@H](/C=C(\C)C)C1(C)C)C(C)=C2CC=C                                       :     17.1565:     22.2900:     20.3732:      1.9168:     27.1542:     NO      : 333
#:Clc2ccccc2/C(=C(/Cl)Cl)c1ccc(Cl)cc1                                                           :     17.3736:     22.6400:     20.6513:      1.9887:     15.0770:     YES     : 334
#:OC(c1ccc(Cl)cc1)(c2ccc(Cl)cc2)C(=O)OCC                                                        :     20.6424:     25.9000:     24.8389:      1.0611:      3.1180:     YES     : 336
#:OC(\C(=C/c1ccc(Cl)cc1Cl)n2cncn2)C(C)(C)C                                                      :     16.4846:     27.0300:     19.5125:      7.5175:     23.1228:     NO      : 338
#:COc1c(cc(c(C)c1[N+]([O-])=O)[N+]([O-])=O)C(C)(C)C                                             :     22.1108:     18.6200:     26.7202:     -8.1002:      3.1350:     YES     : 349
#:CCCN(CCC)C(=O)SCc1ccccc1                                                                      :     17.3420:     19.5100:     20.6108:     -1.1008:      3.0889:     YES     : 350
#:Clc1ccc(NC(=O)C(C)(C)CCC)cc1                                                                  :     20.1851:     20.0200:     24.2531:     -4.2331:      1.1001:     YES     : 352
#:ClC2=C(Cl)[C@@]3(Cl)C1C(C(Cl)OC1Cl)[C@]2(Cl)C3(Cl)Cl                                          :     15.3431:     20.5500:     18.0500:      2.5000:     25.1070:     NO      : 353
#:Clc1cc(OP(=S)(CC)OCC)c(Cl)cc1Cl                                                               :     22.5955:     21.1000:     27.3411:     -6.2411:      0.1149:     YES     : 354
#:Clc1c(C(=O)OC)c(Cl)c(Cl)c(C(=O)OC)c1Cl                                                        :     20.0812:     21.2500:     24.1200:     -2.8700:      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                :     18.6387:     23.6200:     22.2721:      1.3479:     25.1180:     NO      : 358
#:Clc2cc(c1cc(Cl)c(Cl)cc1Cl)c(Cl)cc2Cl                                                          :     21.4731:     25.6400:     25.9032:     -0.2632:      3.0937:     YES     : 361
#:OC(C(Cc1ccc(Cl)cc1Cl)n2cncn2)C(C)(C)C                                                         :     15.1642:     25.9500:     17.8209:      8.1291:     13.1274:     YES     : 362
#:O=P(Oc1ccccc1)(Oc2ccccc2)Oc3ccccc3                                                            :     20.7952:     28.6500:     25.0348:      3.6152:      8.1222:     YES     : 366
