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=  -3.76282 c1=   1.43712
InvTraining set: c0=  -6.64777 c1=   1.62047
Calibration set: c0=   6.57275 c1=   0.84359

Slope and intesept calculated with training set give the model:

Endpoint =  -3.7628200 ( 0.3495351) +    1.4371215 ( 0.0178978) * 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          =    0.4103
r02         =    0.3240
rr02        =    0.2412
(r2-r02)/r2 =    0.2102 should be < 0.1 [1]
(r2-rr02)/r2=    0.4121 should be < 0.1 [1]
k           =    1.0120 should be 0.85 <  k < 1.15 [1]
kk          =    0.9541 should be 0.85 < kk < 1.15 [1]
Rm2(test)   =    0.2898 should be > 0.5 [2]

n           =      90
r2          =    0.4103
r02         =    0.2412
rr02        =    0.3240
(r2-r02)/r2 =    0.4121 should be < 0.1 [1]
(r2-rr02)/r2=    0.2102 should be < 0.1 [1]
k           =    0.9541 should be 0.85 <  k < 1.15 [1]
kk          =    1.0120 should be 0.85 < kk < 1.15 [1]
R*m2(test)  =    0.2416 should be > 0.5 [2]

Average Rm2 = 0.2657 should be larger 0.5 [3]
Delta Rm2 = 0.0482 should be lower 0.2 [3]
$$$
        :  n :  R2   :  CCC  :  IIC  :  CII  :  Q2   : 5-fold:  Q2F1 :  Q2F2 :  Q2F3 : <Rm2> :  RMSE  :    MAE :  F     
       A:  92: 0.6576: 0.7934: 0.5967: 0.8055: 0.6320: 0.6232:       :       :       :       :    4.09:    2.96:      173
       P:  87: 0.6626: 0.7700: 0.5750: 0.7891: 0.6449: 0.6413:       :       :       :       :    4.12:    3.09:      167
       C:  90: 0.4103: 0.6337: 0.6340: 0.7354: 0.3797: 0.3678: 0.2055: 0.1920: 0.6109: 0.2657:    4.36:    3.44:       61

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                                                                 :     13.1393:     17.9200:     15.1199:      2.8001:      1.1620:     YES     : 1
+:Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@@H]1Cl                                        :     18.1312:     20.3100:     22.2939:     -1.9839:      2.1186:     YES     : 7
+:CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC                                                              :     17.4428:     21.5400:     21.3046:      0.2354:      1.1484:     YES     : 11
+:CCOP(=S)(OCC)SCCl                                                                             :     12.7549:     10.5300:     14.5675:     -4.0375:      1.0755:     YES     : 14
+:c1ccccc1Nc2ccccc2                                                                             :     14.3298:     14.5500:     16.8309:     -2.2809:      3.0657:     YES     : 17
+:[O-][N+](=O)c1cc(cc([N+]([O-])=O)c1N(CC(=C)C)CC)C(F)(F)F                                      :     14.9942:     15.0000:     17.7857:     -2.7857:      2.2272:     YES     : 20
+:Clc2ccccc2CN1OCC(C)(C)C1=O                                                                    :     15.2366:     17.0000:     18.1340:     -1.1340:      3.1435:     YES     : 24
+:Cc1cc(OP(=S)(OCC)OCC)nc(n1)C(C)C                                                              :     15.0544:     17.1400:     17.8721:     -0.7321:      1.1683:     YES     : 25
+:Clc1ccc(NC(=O)N(C)OC)cc1Cl                                                                    :     20.4661:     22.4400:     25.6495:     -3.2095:      0.0945:     YES     : 27
+:O=C2OC(=NN2c1cc(OC(C)C)c(Cl)cc1Cl)C(C)(C)C                                                    :     19.4434:     25.0600:     24.1797:      0.8803:      7.1875:     YES     : 38
+:O=C(Nc1ccccc1)c2ccccc2I                                                                       :     20.7902:     29.1400:     26.1152:      3.0248:      4.0944:     YES     : 46
+:OC(Cn1cncn1)(CCc2ccc(Cl)cc2)C(C)(C)C                                                          :     17.7092:     29.5100:     21.6874:      7.8226:      5.1706:     YES     : 49
+:CC=1OCCS(=O)(=O)C=1C(=O)Nc2ccccc2                                                             :     23.7618:     31.0000:     30.3857:      0.6143:      5.1602:     YES     : 52
+:Cl\C(Cl)=C/C3C(C(=O)OC(C#N)c2cccc(Oc1ccccc1)c2)C3(C)C                                         :     21.7195:     33.1900:     27.4508:      5.7392:      9.3614:     NO      : 55
+:CC(C)CN(CC(C)C)C(=O)SCC                                                                       :     11.9922:      9.4900:     13.4714:     -3.9814:      1.1108:     YES     : 57
+:ClC(Cl)(Cl)c1cccc(Cl)n1                                                                       :     11.7722:     10.8900:     13.1552:     -2.2652:      2.0636:     YES     : 59
+:Clc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl                                                                  :     14.4209:     14.6900:     16.9617:     -2.2717:      0.0616:     YES     : 62
+:S=P(SC1OCCOC1SP(=S)(OCC)OCC)(OCC)OCC                                                          :     15.4622:     17.5100:     18.4582:     -0.9482:      6.1954:     YES     : 70
+:Clc1cc(cc(Cl)c1N)[N+]([O-])=O                                                                 :     16.1320:     17.8900:     19.4208:     -1.5308:      1.0938:     YES     : 72
+:CC(C)OC(=O)\C=C(/C)\C=C\C[C@@H](C)CCCC(C)(C)OC                                                :     15.4064:     21.7100:     18.3780:      3.3320:     14.2550:     NO      : 85
+:CN(C)S(=O)(=O)N(SC(Cl)(Cl)F)c1ccccc1                                                          :     17.7918:     21.6800:     21.8061:     -0.1261:      4.1274:     YES     : 87
+:CS(=O)(=O)Oc1cc2c(cc1)OC(OCC)C2(C)C                                                           :     19.1206:     21.8400:     23.7158:     -1.8758:      2.1570:     YES     : 88
+:Clc2cc(Cl)ccc2Oc1ccc(cc1)[N+]([O-])=O                                                         :     23.3552:     26.1200:     29.8015:     -3.6815:      1.1077:     YES     : 106
+:CSc1cc(Cl)c(cc1Cl)OP(=O)(OCC)OCC                                                              :     20.6798:     26.5200:     25.9565:      0.5635:      4.1064:     YES     : 108
+:Fc1ccc(cc1Cl)N(C(=O)c2ccccc2)[C@@H](C)C(=O)OC(C)C                                             :     24.3242:     26.7000:     31.1939:     -4.4939:      4.1889:     YES     : 110
+:Clc1ccc(SCSP(=S)(OCC)OCC)cc1                                                                  :     21.7241:     27.1900:     27.4573:     -0.2673:      2.1083:     YES     : 112
+:O=S(=O)(Cc1ccc(Cl)cc1)c2ccc(Cl)cc2                                                            :     22.6509:     28.8800:     28.7892:      0.0908:      3.1015:     YES     : 115
+:CCOP(=S)(OCC)SCN1c2ccc(Cl)cc2OC1=O                                                            :     23.0600:     31.2200:     29.3771:      1.8429:      3.1921:     YES     : 120
+:OC(c1ccccc1Cl)(c2cncnc2)c3ccc(Cl)cc3                                                          :     24.2632:     31.6500:     31.1064:      0.5436:      0.1793:     YES     : 122
+:O=C(N(CCOc1c(Cl)cc(Cl)cc1Cl)C(C)C)n2ccnc2                                                     :     24.3272:     33.0700:     31.1983:      1.8717:      3.1678:     YES     : 123
+:CCOP(=S)(OCC)Oc1ccc2c(c1)OC(=O)C(Cl)=C2C                                                      :     25.6332:     33.2200:     33.0752:      0.1448:      0.2008:     YES     : 124
+:COP(=O)(OC)O\C=C(\Cl)Cl                                                                       :     13.1331:      7.8000:     15.1111:     -7.3111:      8.1171:     YES     : 126
+:O=C(SCCC)N(CCC)CCC                                                                            :     13.2514:      9.8200:     15.2810:     -5.4610:      0.0960:     YES     : 127
+:Nc1cc(Cl)cc(Cl)c1                                                                             :     13.1044:     11.2000:     15.0698:     -3.8698:      0.0540:     YES     : 128
+:Oc2ccccc2c1ccccc1                                                                             :     13.6604:     12.4700:     15.8688:     -3.3988:      0.0644:     YES     : 130
+:O=C1NC(=O)[C@@H]2CC=CC[C@H]12                                                                 :     13.9937:     13.3900:     16.3478:     -2.9578:      3.1411:     YES     : 131
+:O=C(Oc1ccccc1C(C)CC)NC                                                                        :     14.2016:     14.6000:     16.6466:     -2.0466:      0.0834:     YES     : 132
+:Cc2cc(C)nc(Nc1ccccc1)n2                                                                       :     18.5042:     17.2800:     22.8299:     -5.5499:      4.1139:     YES     : 136
+:CC(C)OP(=O)(SCc1ccccc1)OC(C)C                                                                 :     16.6511:     18.4400:     20.1668:     -1.7268:      1.1223:     YES     : 137
+:Cl[C@@H]1[C@H](Cl)[C@H](Cl)[C@H](Cl)[C@@H](Cl)[C@H]1Cl                                        :     18.1312:     20.7800:     22.2939:     -1.5139:      2.1186:     YES     : 146
+:Clc2ccc(OS(=O)(=O)c1ccccc1)cc2                                                                :     19.7308:     22.5400:     24.5927:     -2.0527:      4.0980:     YES     : 151
+:Fc3ccc(NC(=O)c2cccnc2Oc1cccc(c1)C(F)(F)F)c(F)c3                                               :     24.4265:     28.4500:     31.3411:     -2.8911:      3.2797:     YES     : 166
+:CCC\C(=N\OCC)C1=C(O)CC(CC(C)SCC)CC1=O                                                         :     20.3344:     29.6300:     25.4603:      4.1697:      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                           :     25.7969:     33.3500:     33.3104:      0.0396:      8.3693:     YES     : 177
+:O=S(CCSP(=S)(OCC)OCC)CC                                                                       :     15.4560:      8.4100:     18.4494:    -10.0394:      1.1106:     YES     : 182
+:Clc1cc(Cl)c(Cl)c(Cl)c1Cl                                                                      :     13.9141:     11.1100:     16.2334:     -5.1234:      0.0535:     YES     : 183
+:Cc1cc(OC(=O)NC)cc(C)c1Br                                                                      :     13.2461:     13.2500:     15.2734:     -2.0234:      3.0849:     YES     : 186
+:S=P(Oc1cnccn1)(OCC)OCC                                                                        :     15.2149:     14.0400:     18.1029:     -4.0629:      1.1321:     YES     : 188
+:COP1(=S)Oc2ccccc2CO1                                                                          :     13.8821:     16.1400:     16.1875:     -0.0475:      7.0829:     YES     : 192
+:CN(C)C(=O)NC1CCCCCCC1                                                                         :     15.5212:     17.9500:     18.5431:     -0.5931:      1.1247:     YES     : 198
+:Nc1nc(NC(C)CC)nc(Cl)n1                                                                        :     16.0187:     18.3200:     19.2580:     -0.9380:      1.1389:     YES     : 201
+:Clc1c(N)cc(Cl)c(Cl)c1Cl                                                                       :     16.8867:     18.5500:     20.5055:     -1.9555:      0.0629:     YES     : 202
+:Cc1cc(ccc1S(=O)(C)=O)OP(=O)(NC(C)C)OCC                                                        :     18.7799:     31.3400:     23.2261:      8.1139:      3.1562:     YES     : 211
+:Clc4ccc(N1C(=O)c3cc(F)ccc3N=C1n2cncn2)c(Cl)c4                                                 :     21.0464:     32.6200:     26.4834:      6.1366:     15.2510:     NO      : 213
+:Clc3ccc(CCC(Cn1cncn1)(C#N)c2ccccc2)cc3                                                        :     23.4379:     34.0200:     29.9203:      4.0997:      4.2607:     YES     : 214
+:Oc1ccc(CC(C)NC)cc1                                                                            :     16.4652:     21.0100:     19.8997:      1.1103:      0.0633:     YES     : 216
+:CC(C)(C)C1=NN=C(SC)N(/N=C/C(C)C)C1=O                                                          :     16.8064:     21.0600:     20.3901:      0.6699:     13.2434:     NO      : 217
+:Cc3cc(C)nn3c1nc2ccccc2n1                                                                      :     10.8049:     21.7300:     11.7651:      9.9649:      8.1217:     YES     : 220
+:Clc1cc(C)c(OCC(=O)OCCOCCCC)cc1                                                                :     18.9638:     22.6100:     23.4905:     -0.8805:      0.1304:     YES     : 225
+:OC(C)(c1ccc(Cl)cc1)c2ccc(Cl)cc2                                                               :     17.9725:     23.2900:     22.0658:      1.2242:      0.0985:     YES     : 228
+:CCCCSP(=O)(SCCCC)SCCCC                                                                        :     19.1388:     24.0800:     23.7419:      0.3381:      0.1372:     YES     : 230
+:CCOP(=S)(OCC)N2C(=O)c1ccccc1C2=O                                                              :     19.1590:     24.8200:     23.7710:      1.0490:      3.1456:     YES     : 234
+:Clc1ccc(cc1)C2SC(=O)N(C2C)C(=O)NC3CCCCC3                                                      :     22.6858:     26.4800:     28.8394:     -2.3594:      7.1895:     YES     : 239
+:Clc2ccc(c1cc(Cl)c(Cl)cc1Cl)c(Cl)c2Cl                                                          :     18.5833:     26.8400:     22.9437:      3.8963:      2.0982:     YES     : 240
+:FC(F)(F)c1cc(ccc1)C(c2ccccc2)(c3ccccc3)n4cncn4                                                :     19.5187:     28.3900:     24.2879:      4.1021:     11.2539:     NO      : 246
+:Clc1c(cc(Cl)c(Cl)c1Cl)c2cc(Cl)c(Cl)cc2Cl                                                      :     22.5275:     29.0500:     28.6120:      0.4380:      2.1124:     YES     : 249
+:O=C1C=3CCCC=3NC(=O)N1C2CCCCC2                                                                 :     18.1732:     29.7000:     22.3542:      7.3458:      9.2058:     NO      : 252
+:O=[N+]([O-])c1c(C)c(C)c(C)c(c1C(C)(C)C)[N+]([O-])=O                                           :     18.9480:     20.4000:     23.4677:     -3.0677:      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                        :      6.0053:     19.6700:      4.8675:     14.8025:     22.1843:     NO      : 265
+:O=C1N(C(=O)OC1(C)C=C)c2cc(Cl)cc(Cl)c2                                                         :     17.9595:     20.2900:     22.0472:     -1.7572:      0.1905:     YES     : 267
+:Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@@H](Cl)[C@@H](Cl)[C@H]1Cl                                       :     17.6027:     21.1600:     21.5345:     -0.3745:      2.1167:     YES     : 269
+:[O-][N+](=O)c1c(C)c(C)cc([N+]([O-])=O)c1NC(CC)CC                                              :     19.2055:     22.5900:     23.8378:     -1.2478:      1.1358:     YES     : 274
+:O=C(Nc1ccccc1)C=2SCCOC=2C                                                                     :     23.1647:     26.2300:     29.5277:     -3.2977:      7.1200:     YES     : 281
+:COP(=S)(OC)SCN2C(=O)c1ccccc1C2=O                                                              :     19.4793:     30.4600:     24.2312:      6.2288:      4.1471:     YES     : 292
+:O=C(OCC)c1cn2nc(cc2nc1C)OP(=S)(OCC)OCC                                                        :     21.4031:     31.6000:     26.9961:      4.6039:      4.1759:     YES     : 293
+:ClC1=C(OP(=O)(OC)OC)[C@H]2CC=C[C@@H]12                                                        :     17.8509:     13.7800:     21.8910:     -8.1110:      3.1683:     YES     : 298
+:CCCN(CC1CC1)c2c(cc(cc2[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O                                      :     16.2244:     17.3600:     19.5537:     -2.1937:      2.2696:     YES     : 303
+:Clc1ccc(NC(=O)CC)cc1Cl                                                                        :     18.4829:     22.6800:     22.7993:     -0.1193:      0.0756:     YES     : 310
+:ClCC(=O)N(COCCCC)c1c(cccc1CC)CC                                                               :     20.5507:     23.8200:     25.7711:     -1.9511:      1.1322:     YES     : 313
+:Clc2ccccc2C(C(Cl)Cl)c1ccc(Cl)cc1                                                              :     20.9316:     24.9400:     26.3184:     -1.3784:      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              :     15.6975:     25.1500:     18.7963:      6.3537:     25.1761:     NO      : 316
+:Fc1ccc(cc1Cl)N(C(=O)c2ccccc2)[C@@H](C)C(=O)OC                                                 :     21.9172:     25.9000:     27.7349:     -1.8349:      3.1791:     YES     : 318
+:S=P(OCC)(Oc1ccc(C#N)cc1)c2ccccc2                                                              :     23.0407:     28.4300:     29.3495:     -0.9195:      1.1910:     YES     : 320
+:O=C(SCC)N1CCCCCC1                                                                             :     12.3907:     11.9200:     14.0441:     -2.1241:      0.1385:     YES     : 326
+:[O-][N+](=O)c1ccc(cc1)Oc2ccc(cc2[N+]([O-])=O)C(F)(F)F                                         :     20.1403:     26.5900:     25.1812:      1.4088:      0.2005:     YES     : 337
+:N#Cc3cncc3c1cccc2OC(F)(F)Oc12                                                                 :     16.2781:     28.9300:     19.6308:      9.2992:      7.2196:     YES     : 340
+:Clc1ccc(cc1)[C@H](C(C)C)C(=O)O[C@H](C#N)c3cccc(Oc2ccccc2)c3                                   :     27.5369:     34.6500:     35.8110:     -1.1610:      1.3044:     YES     : 344
+:CC(C)(C)C(=O)N(Cc1ccccc1)C(C)C                                                                :     12.9384:     15.3000:     14.8312:      0.4688:      2.1123:     YES     : 346
+:Clc2cc(Cl)ccc2c1ccc(Cl)cc1                                                                    :     16.7114:     18.1500:     20.2534:     -2.1034:      0.0789:     YES     : 348
+:Cc1csc(C)c1N(C(C)COC)C(=O)CCl                                                                 :     15.7825:     19.5500:     18.9185:      0.6315:      8.1266:     YES     : 351
+:O=P(N(C)C)(N(C)C)n1nc(nc1N)c2ccccc2                                                           :     21.2350:     27.0200:     26.7544:      0.2656:      6.2008:     YES     : 363
+:Cc1cc(ccc1S(=O)C)OP(=O)(NC(C)C)OCC                                                            :     17.4026:     31.0300:     21.2468:      9.7832:      3.1458:     YES     : 368
-:CC(C)OC(=O)Nc1ccccc1                                                                          :     14.9699:     11.3600:     17.7508:     -6.3908:      1.0830:     YES     : 15
-:CCN(C(=O)SCC)C1CCCCC1                                                                         :     15.0740:     13.5600:     17.9003:     -4.3403:      2.1149:     YES     : 16
-:CCOP(=S)(OCC)Oc1cnc2ccccc2n1                                                                  :     18.5665:     23.1000:     22.9194:      0.1806:      1.1271:     YES     : 29
-:S=P(SCSP(=S)(OCC)OCC)(OCC)OCC                                                                 :     20.0756:     26.6900:     25.0882:      1.6018:      2.1483:     YES     : 41
-:COc1ccc(cc1)C(c2ccc(OC)cc2)C(Cl)(Cl)Cl                                                        :     21.9390:     29.3800:     27.7662:      1.6138:      1.1460:     YES     : 48
-:FC(F)(F)c1cc(ccc1)N2N=CC(NC)=C(Cl)C2=O                                                        :     20.5880:     29.9900:     25.8246:      4.1654:      8.2035:     YES     : 50
-:O=C(SCCC)N(CCCC)CC                                                                            :     13.2514:     10.1800:     15.2810:     -5.1010:      0.0960:     YES     : 58
-:COc1cc(Cl)c(cc1Cl)OC                                                                          :     13.8756:     11.8500:     16.1781:     -4.3281:      2.0584:     YES     : 60
-:Clc1c([N+]([O-])=O)c(Cl)c(Cl)cc1Cl                                                            :     14.6461:     13.5400:     17.2854:     -3.7454:      0.0740:     YES     : 61
-:[O-][N+](=O)c1cc(cc([N+]([O-])=O)c1N(CCC)CCC)C(F)(F)F                                         :     16.3726:     15.2300:     19.7666:     -4.5366:      1.2172:     YES     : 65
-:CCOP(=S)(OCC)OP(=S)(OCC)OCC                                                                   :     16.5603:     15.5500:     20.0363:     -4.4863:      0.1324:     YES     : 67
-:CSc1nc(NC)nc(NC(C)C)n1                                                                        :     16.7222:     19.6400:     20.2690:     -0.6290:      3.1276:     YES     : 76
-:CCN(CC)c1nc(C)cc(OP(=S)(OC)OC)n1                                                              :     18.5182:     20.3000:     22.8501:     -2.5501:      1.1631:     YES     : 79
-:OC(c1ccc(Cl)cc1)(c2ccc(Cl)cc2)C(Cl)(Cl)Cl                                                     :     19.9625:     21.3300:     24.9257:     -3.5957:      0.1287:     YES     : 82
-:CCN(CC)c1nc(C)cc(OP(=S)(OCC)OCC)n1                                                            :     17.6518:     21.5900:     21.6049:     -0.0149:      1.1685:     YES     : 84
-:CN(C)S(=O)(=O)N(SC(Cl)(Cl)F)c1ccc(C)cc1                                                       :     19.8583:     23.4500:     24.7759:     -1.3259:      4.1371:     YES     : 92
-:CC1(OC(=O)N(C1=O)c2cc(Cl)cc(Cl)c2)C(=O)OCC                                                    :     20.0584:     23.8300:     25.0636:     -1.2336:      0.1887:     YES     : 93
-:Clc1cc(I)c(Cl)cc1OP(=S)(OC)OC                                                                 :     18.8839:     24.3300:     23.3756:      0.9544:      8.0962:     YES     : 95
-:Brc1cc(Cl)c(OP(=O)(OCC)SCCC)cc1                                                               :     19.7834:     24.6500:     24.6683:     -0.0183:      3.1109:     YES     : 97
-:CC(C)(C)/N=C2\SCN(c1ccccc1)C(=O)N2C(C)C                                                       :     16.7961:     24.8700:     20.3752:      4.4948:     14.1716:     NO      : 99
-:Clc1ccc(cc1)S(=O)(=O)Oc2ccc(Cl)cc2                                                            :     21.4394:     25.0500:     27.0482:     -1.9982:      3.1088:     YES     : 101
-:CSc1nc(NCCCOC)nc(NC(C)C)n1                                                                    :     20.6771:     25.6300:     25.9527:     -0.3227:      4.1609:     YES     : 103
-:Clc1cc(OCCOC(=O)C(C)(Cl)Cl)c(Cl)cc1Cl                                                         :     21.7431:     25.6800:     27.4847:     -1.8047:      0.1333:     YES     : 104
-:Clc1ccc(cc1)C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl                                                        :     20.9092:     27.2200:     26.2863:      0.9337:      0.1288:     YES     : 111
-:O=P(Sc1ccccc1)(Sc2ccccc2)OCC                                                                  :     20.1935:     27.9400:     25.2576:      2.6824:      9.0987:     NO      : 114
-:ClC2=C(Cl)[C@]3(Cl)C1COS(=O)(=O)OCC1[C@@]2(Cl)C3(Cl)Cl                                        :     16.6052:     29.0500:     20.1008:      8.9492:     17.1819:     NO      : 116
-:OC(c1ccc(Br)cc1)(c2ccc(Br)cc2)C(=O)OC(C)C                                                     :     19.2277:     29.3000:     23.8697:      5.4303:     12.1342:     NO      : 117
-:COP(=S)(OC)SCN1N=Nc2ccccc2C1=O                                                                :     21.1170:     31.4100:     26.5848:      4.8252:      6.1962:     YES     : 121
-:[O-][N+](=O)c1cc(cc([N+]([O-])=O)c1N(CCCC)CC)C(F)(F)F                                         :     14.6459:     15.2300:     17.2851:     -2.0551:      2.2084:     YES     : 133
-:CC(C)n1nc(OP(=S)(OCC)OCC)nc1Cl                                                                :     16.5142:     18.5400:     19.9701:     -1.4301:      1.1630:     YES     : 138
-:C[C@@H]2CN(CC(C)Cc1ccc(cc1)C(C)(C)C)C[C@H](C)O2                                               :     16.0459:     19.2200:     19.2971:     -0.0771:      5.1682:     YES     : 139
-:ClCC(=O)N(CCOCCC)c1c(cccc1CC)CC                                                               :     19.1628:     24.6700:     23.7765:      0.8935:      1.1262:     YES     : 160
-:O=C(OC)\C(=N\OC)c2ccccc2COc1ccccc1C                                                           :     23.9807:     25.0400:     30.7003:     -5.6603:     11.1521:     NO      : 161
-:CCCc1cc2OCOc2cc1COCCOCCOCCCC                                                                  :     16.4112:     27.4600:     19.8221:      7.6379:      5.1749:     YES     : 164
-:CC(C)Oc1cccc(c1)NC(=O)c2ccccc2C                                                               :     22.2666:     27.9100:     28.2370:     -0.3270:      1.1259:     YES     : 165
-:O=C(OCC)NCCOc1ccc(cc1)Oc2ccccc2                                                               :     22.9738:     29.5700:     29.2534:      0.3166:      2.1190:     YES     : 169
-:Clc1ccc(cc1)N(C(C)C)C(=O)CSP(=S)(OC)OC                                                        :     23.3452:     30.6800:     29.7871:      0.8929:      1.1562:     YES     : 171
-:CN(c1ccccc1)C(=O)COc2nc3ccccc3s2                                                              :     20.7365:     31.2900:     26.0381:      5.2519:      8.1259:     YES     : 172
-:Clc1ccc(cc1)Oc2ccc(c(Cl)c2)C4(Cn3ncnc3)OCC(C)O4                                               :     19.6335:     35.4000:     24.4529:     10.9471:     18.1763:     NO      : 178
-:O=C4C=1CCCCC=1C(=O)N4c2cc3c(cc2F)OCC(=O)N3CC#C                                                :     23.0295:     35.5000:     29.3333:      6.1667:     20.2593:     NO      : 179
-:O=C(OCCCCC)COc1cc(c(F)cc1Cl)N3C(=O)C=2CCCCC=2C3=O                                             :     28.3841:     36.3400:     37.0286:     -0.6886:     12.2495:     NO      : 180
-:CN(C)P(F)(=O)N(C)C                                                                            :      9.3051:      5.6200:      9.6098:     -3.9898:      3.0848:     YES     : 181
-:Clc1ccc(C[C@@H](Cl)C(=O)OC)cc1                                                                :     14.4731:     13.5700:     17.0367:     -3.4667:      0.0789:     YES     : 187
-:CNC(=O)N(C)c1nc2ccccc2s1                                                                      :     15.6798:     16.3400:     18.7710:     -2.4310:      6.0951:     YES     : 193
-:Clc2ccc(Cl)cc2c1ccc(Cl)cc1                                                                    :     16.7114:     18.1900:     20.2534:     -2.0634:      0.0789:     YES     : 200
-:Clc2ccc(Cl)cc2c1cc(Cl)ccc1Cl                                                                  :     18.0505:     19.4800:     22.1779:     -2.6979:      0.0862:     YES     : 207
-:O=C1NCCN1C(=O)NCC(C)C                                                                         :     16.3451:     19.2400:     19.7271:     -0.4871:      3.1423:     YES     : 208
-:O=S(C)(=O)c1cc(c(c(c1)[N+]([O-])=O)N(CCC)CCC)[N+]([O-])=O                                     :     22.8266:     30.9200:     29.0418:      1.8782:      2.1758:     YES     : 210
-:Clc1cccc(c1Cl)c2cncc2C#N                                                                      :     23.3679:     32.3700:     29.8198:      2.5502:      1.1433:     YES     : 212
-:Cc1cc(OP(=S)(OCC)OCC)nc(n1)N(C)C                                                              :     16.4269:     20.5900:     19.8446:      0.7454:      2.1623:     YES     : 215
-:CCOP(=S)(OCC)SCS(=O)(=O)CC                                                                    :     18.9743:     23.1500:     23.5055:     -0.3555:      2.1075:     YES     : 227
-:FC(F)(F)c1cccc(c1)N2CC(CCl)C(Cl)C2=O                                                          :     16.4186:     24.3100:     19.8326:      4.4774:      8.1683:     YES     : 231
-:ClC(Cl)C(c1ccc(CC)cc1)c2ccc(cc2)CC                                                            :     21.2242:     24.8100:     26.7389:     -1.9289:      1.1211:     YES     : 233
-:O=S(=O)(CCSP(=S)(OCC)OCC)CC                                                                   :     19.6220:     26.1600:     24.4364:      1.7236:      2.1196:     YES     : 238
-:Cc1cc(ccc1S(=O)C)OP(=S)(OC)OC                                                                 :     14.8790:     28.0600:     17.6201:     10.4399:      3.1170:     YES     : 245
-:O=C(O)COc1nc(F)c(Cl)c(N)c1Cl                                                                  :     21.8031:     28.4500:     27.5709:      0.8791:      1.1347:     YES     : 247
-:O=C1C(=NN=C(C)N1N)c2ccccc2                                                                    :     20.6029:     28.6300:     25.8461:      2.7839:      6.1741:     YES     : 248
-:Clc2c(C(=O)NCc1ccc(cc1)C(C)(C)C)n(C)nc2CC                                                     :     22.3826:     29.3200:     28.4037:      0.9163:      2.1970:     YES     : 251
-:[O-][N+](=O)c1cc2c(c(c1C)[N+]([O-])=O)C(C)(C)CC2(C)C                                          :     16.8924:     19.4600:     20.5137:     -1.0537:      3.1580:     YES     : 253
-:ClCC(=O)N(CC=C)CC=C                                                                           :     12.0557:      8.7800:     13.5627:     -4.7827:      1.0970:     YES     : 259
-:ClC(Cl)(Cl)c1nc(OCC)sn1                                                                       :     10.7751:     10.4200:     11.7223:     -1.3023:      7.0860:     YES     : 260
-:CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n2cncn2                                                          :     19.9458:     22.2200:     24.9017:     -2.6817:      3.1384:     YES     : 272
-:CN(C)C(=O)SCCCCOc1ccccc1                                                                      :     20.0355:     23.7900:     25.0306:     -1.2406:      2.0939:     YES     : 276
-:CC(C)(C)c1ccc(OCC(C)OS(=O)OCCCl)cc1                                                           :     20.0821:     25.6000:     25.0975:      0.5025:      6.1259:     YES     : 279
-:Clc1ccc(cc1)C(C(Cl)Cl)c2ccc(Cl)cc2                                                            :     20.9152:     26.5900:     26.2949:      0.2951:      0.1156:     YES     : 282
-:CSc1ccc(OP(=S)(OCC)SCCC)cc1                                                                   :     20.8032:     26.8700:     26.1340:      0.7360:      3.1155:     YES     : 283
-:Clc1ccc(c(Cl)c1)[C@]3(Cn2ncnc2)OC[C@@H](CC)O3                                                 :     14.6849:     26.8100:     17.3412:      9.4688:     12.1390:     NO      : 284
-:O=S(C)c1ccc(OP(=S)(OCC)OCC)cc1                                                                :     21.1641:     27.9400:     26.6526:      1.2874:      1.1211:     YES     : 286
-:CCCN(CCC)C(=O)SCC                                                                             :     11.1368:      8.5400:     12.2421:     -3.7021:      2.0777:     YES     : 295
-:N#Cc1c(Cl)cccc1Cl                                                                             :     12.5702:      9.7500:     14.3021:     -4.5521:      1.0784:     YES     : 296
-:Clc1cc(NC(=O)N(C)OC)ccc1Br                                                                    :     19.1270:     24.3700:     23.7250:      0.6450:      3.0873:     YES     : 314
-:Clc2ccccc2C(c1ccc(Cl)cc1)C(Cl)(Cl)Cl                                                          :     21.4044:     25.5600:     26.9979:     -1.4379:      0.1205:     YES     : 317
-:CCOP(=S)(OCC)Oc1ncn(n1)c2ccccc2                                                               :     21.2567:     28.2300:     26.7857:      1.4443:      1.1709:     YES     : 319
-:S=P(OCC)(Oc1ccc(cc1)[N+]([O-])=O)c2ccccc2                                                     :     23.2899:     30.0600:     29.7076:      0.3524:      1.1399:     YES     : 322
-:CN(C)C2=NC(=O)N(C1CCCCC1)C(=O)N2C                                                             :     21.6006:     30.1400:     27.2798:      2.8602:      4.1871:     YES     : 323
-:c1cc(ccc1)c2ccccc2                                                                            :     13.2543:      9.0000:     15.2852:     -6.2852:      0.0636:     YES     : 325
-:Cl[C@@H]1[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@H](Cl)[C@@H]1Cl                                       :     17.6027:     17.4800:     21.5345:     -4.0545:      2.1167:     YES     : 327
-:ClC2=C(Cl)C3(Cl)C1C=CC(Cl)C1C2(Cl)C3(Cl)Cl                                                    :     18.6585:     18.4900:     23.0517:     -4.5617:     10.1841:     NO      : 330
-:COP(=S)(OC)SCC(=O)N(C)C=O                                                                     :     18.2096:     21.4200:     22.4066:     -0.9866:      0.1173:     YES     : 332
-:Cc2ccc(/N=C/N(C)/C=N/c1ccc(C)cc1C)c(C)c2                                                      :     22.0801:     30.2900:     27.9689:      2.3211:     19.2106:     NO      : 341
-:CCC\C(=N\OCC)C=1C(=O)CC(CC=1O)C2CCCSC2                                                        :     20.7191:     33.0500:     26.0130:      7.0370:     12.2318:     NO      : 343
-:Clc1c(OC)c(Cl)c(Cl)c(Cl)c1Cl                                                                  :     14.7496:     15.1900:     17.4342:     -2.2442:      0.0777:     YES     : 345
-:n1c3ccccc3nc1c2ccco2                                                                          :     12.3220:     22.1000:     13.9454:      8.1546:      9.0917:     NO      : 357
-:O=C(c1ccc(Br)cc1)c2ccc(Br)cc2                                                                 :     19.0826:     25.3000:     23.6612:      1.6388:     12.0772:     NO      : 359
-:CC1CS\C(=N/P(=O)(OCC)OCC)S1                                                                   :     13.0373:     25.2900:     14.9734:     10.3166:     11.1383:     NO      : 360
-:Cc1cc(ccc1S(=O)(C)=O)OP(=S)(OC)OC                                                             :     16.2563:     28.5500:     19.5994:      8.9506:      3.1275:     YES     : 365
-:BrC2CC(Cn1cncn1)(OC2)c3ccc(Cl)cc3Cl                                                           :     19.2787:     29.9000:     23.9431:      5.9569:     10.1709:     NO      : 367
#:Clc1nc(NCC)nc(NCC)n1                                                                          :     13.2388:     17.8500:     15.2630:      2.5870:      2.1167:     YES     : 2
#:COP(=S)(NCC)OC(\C)=C/C(=O)OC(C)C                                                              :     15.1271:     17.9700:     17.9766:     -0.0066:      6.2215:     YES     : 3
#:Clc1cc(Cl)ccc1OP(=S)(OCC)OCC                                                                  :     19.9672:     18.8000:     24.9325:     -6.1325:      2.1012:     YES     : 4
#:Clc2nc(NC1CC1)nc(NC(C)C)n2                                                                    :     15.5990:     20.1800:     18.6548:      1.5252:      4.1653:     YES     : 6
#:O=C2c1ccccc1C(=O)c3ccccc23                                                                    :     15.0227:     21.4900:     17.8266:      3.6634:      2.1167:     YES     : 10
#:ClC(Cl)C(=O)N(CC=C)CC=C                                                                       :     14.3393:      9.7400:     16.8445:     -7.1045:      1.1049:     YES     : 13
#:CSc1nc(NC(C)C)nc(NC(C)C)n1                                                                    :     17.5027:     20.1300:     21.3907:     -1.2607:      3.1516:     YES     : 19
#:CCSCSP(=S)(OCC)OCC                                                                            :     13.6506:     15.4600:     15.8547:     -0.3947:      2.0858:     YES     : 21
#:Nc1nc(NC(C)C)nc(Cl)n1                                                                         :     14.2276:     16.7600:     16.6839:      0.0761:      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                         :     17.5346:     23.2900:     21.4365:      1.8535:     13.1812:     NO      : 30
#:O=C(OCC)C(SP(=S)(OC)OC)c1ccccc1                                                               :     21.0733:     23.3000:     26.5221:     -3.2221:      1.1277:     YES     : 31
#:Clc1cc(Cl)ccc1OP(=S)(OCC)SCCC                                                                 :     22.9789:     24.0400:     29.2607:     -5.2207:      2.1141:     YES     : 33
#:Clc1cc(cc(Cl)c1)N2C(=O)C3(C)CC3(C)C2=O                                                        :     19.0262:     24.3600:     23.5802:      0.7798:     10.1586:     NO      : 36
#:O=C1SC(=NN1CSP(=S)(OC)OC)OC                                                                   :     10.9993:     24.4900:     12.0445:     12.4455:      7.1515:     YES     : 37
#:Clc2cc(Cl)ccc2Oc1ccc(OC(C)C(=O)OC)cc1                                                         :     25.6958:     28.0800:     33.1652:     -5.0852:      1.1486:     YES     : 43
#:Cl\C(Cl)=C/[C@@H]3[C@@H](C(=O)OCc2cccc(Oc1ccccc1)c2)C3(C)C                                    :     19.3181:     31.6800:     23.9996:      7.6804:     10.2756:     NO      : 54
#:Cl\C=C(\Cl)CSC(=O)N(C(C)C)C(C)C                                                               :     10.8368:     15.2900:     11.8110:      3.4790:      9.1595:     NO      : 64
#:Clc1cc(NC(=O)OC(C)C)ccc1                                                                      :     18.0479:     15.4900:     22.1742:     -6.6842:      0.0868:     YES     : 66
#:CC(C)(C)SCSP(=S)(OCC)OCC                                                                      :     15.4470:     16.8300:     18.4364:     -1.6064:      1.1134:     YES     : 69
#:Clc1nc(NC(C)C)nc(NC(C)C)n1                                                                    :     17.9937:     17.6700:     22.0963:     -4.4263:      0.1544:     YES     : 71
#:S=P(Oc1ccc(cc1)C#N)(OC)OC                                                                     :     16.7452:     18.7300:     20.3020:     -1.5720:      1.1709:     YES     : 74
#:Clc1cc(Cl)c(Cl)nc1OP(=S)(OC)OC                                                                :     20.6728:     19.3800:     25.9465:     -6.5665:      3.1143:     YES     : 75
#:ClCC(=O)N(CCOC)c1c(C)cccc1C                                                                   :     17.9486:     19.8000:     22.0315:     -2.2315:      1.0945:     YES     : 77
#:ClCC(=O)N(COC)c1c(cccc1CC)CC                                                                  :     19.0745:     20.0300:     23.6496:     -3.6196:      1.1121:     YES     : 78
#:CCCOP(=S)(OP(=S)(OCCC)OCCC)OCCC                                                               :     20.3791:     20.6200:     25.5244:     -4.9044:      0.1673:     YES     : 81
#:ClC1=C(Cl)[C@@]3(Cl)C(Cl)(Cl)[C@]1(Cl)[C@@H]2[C@@H]4O[C@]4(Cl)[C@H](Cl)[C@H]23                :     16.2209:     21.6300:     19.5486:      2.0814:     21.1721:     NO      : 83
#:Clc1cc(ccc1OP(=O)(NC)OC)C(C)(C)C                                                              :     22.8354:     22.9300:     29.0544:     -6.1244:      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                          :     18.0631:     23.5500:     22.1960:      1.3540:     13.1832:     NO      : 91
#:O=P(OC)(OC)OC(\C)=C\C(=O)OC(C)c1ccccc1                                                        :     22.2873:     23.9400:     28.2667:     -4.3267:      7.2116:     YES     : 94
#:Clc1cc(C(=C\Cl)\OP(=O)(OOC)OOC)c(Cl)cc1Cl                                                     :     22.7605:     24.3600:     28.9468:     -4.5868:     14.1545:     NO      : 96
#:OC(CCCC)(Cn1cncn1)c2ccc(Cl)cc2Cl                                                              :     19.6922:     24.9200:     24.5372:      0.3828:      5.1509:     YES     : 100
#:O[C@H]([C@H](Cc1ccc(Cl)cc1)n2cncn2)C(C)(C)C                                                   :     14.9453:     25.2100:     17.7153:      7.4947:      5.1497:     YES     : 102
#:OC(c1ccc(Cl)cc1)(c2ccc(Cl)cc2)C(=O)OC(C)C                                                     :     21.3454:     25.8500:     26.9131:     -1.0631:      0.1433:     YES     : 105
#:Clc1ccc(cc1Cl)N(C(=O)c2ccccc2)[C@@H](C)C(=O)OCC                                               :     24.7409:     29.4000:     31.7928:     -2.3928:      1.1866:     YES     : 118
#:COP(=S)(OC)O\C=C(/C)C(=O)OC                                                                   :     12.2427:     11.8600:     13.8315:     -1.9715:      8.1489:     YES     : 129
#:Cl/C(Cl)=C(/Cl)CSC(=O)N(C(C)C)C(C)C                                                           :     10.9347:     17.1200:     11.9517:      5.1683:     11.1699:     NO      : 135
#:CSc1nc(NCC)nc(NC(C)C)n1                                                                       :     15.5458:     20.1100:     18.5783:      1.5317:      4.1285:     YES     : 143
#:O=[N+]([O-])c1ccc(cc1Cl)OP(=S)(OC)OC                                                          :     20.2860:     22.8600:     25.3907:     -2.5307:      1.1142:     YES     : 153
#:O=C2CC(OC(=O)C1C(/C=C(\C)C)C1(C)C)C(C)=C2CC#C                                                 :     25.4804:     23.1100:     32.8556:     -9.7456:     10.2924:     NO      : 154
#:CCOP(=S)(OCC)SCC(=O)N(C)C(=O)OCC                                                              :     19.4845:     23.4600:     24.2388:     -0.7788:      0.1460:     YES     : 156
#:FC(F)C(F)(F)OCC(Cn1cncn1)c2ccc(Cl)cc2Cl                                                       :     14.2285:     23.3500:     16.6853:      6.6647:      8.2064:     YES     : 157
#:Clc2cccc(F)c2CN(CC)c1c(cc(cc1[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O                               :     22.1494:     24.1000:     28.0686:     -3.9686:      1.2565:     YES     : 158
#:CC(C)(C)C(O)C(Oc1ccc(Cl)cc1)n2cncn2                                                           :     22.4515:     24.2200:     28.5027:     -4.2827:      3.1476:     YES     : 159
#:C[Si](Cn1cncn1)(c2ccc(F)cc2)c3ccc(F)cc3                                                       :     17.7196:     26.1900:     21.7025:      4.4875:      4.2178:     YES     : 163
#:CC(C)(C)c1ccc(cc1)CCOc3ncnc2ccccc23                                                           :     22.7426:     28.9700:     28.9211:      0.0489:      7.1418:     YES     : 167
#:CC(C)(C)N2N=CC(SCc1ccc(cc1)C(C)(C)C)=C(Cl)C2=O                                                :     24.3812:     31.8600:     31.2760:      0.5840:      7.2145:     YES     : 174
#:Clc2cc(ccc2Oc1cc(C(=O)OCC(=O)OCC)c(cc1)[N+]([O-])=O)C(F)(F)F                                  :     25.1260:     32.0100:     32.3462:     -0.3362:      2.2436:     YES     : 175
#:CC(C)COP(=O)(OCC(C)C)OCC(C)C                                                                  :     12.4625:     11.6500:     14.1473:     -2.4973:      0.1211:     YES     : 184
#:Nc1c(Cl)c(C)cc(Cl)c1Cl                                                                        :     15.1812:     14.2200:     18.0544:     -3.8344:      0.0725:     YES     : 189
#:COc1nc(NCC)nc(NCC)n1                                                                          :     13.9399:     16.6900:     16.2705:      0.4195:      3.1179:     YES     : 194
#:COc1nc(NCC)nc(NC(C)C)n1                                                                       :     16.7378:     16.7000:     20.2915:     -3.5915:      2.1324:     YES     : 195
#:Clc1nc(NCC)nc(n1)N(CC)CC                                                                      :     15.0086:     17.5300:     17.8064:     -0.2764:      3.1287:     YES     : 197
#:O=[N+]([O-])c1cc(cc(c1)C(=O)OC(C)C)C(=O)OC(C)C                                                :     20.1703:     21.6900:     25.2244:     -3.5344:      1.1551:     YES     : 219
#:CC(C)NP(=O)(OCC)Oc1ccccc1C(=O)OC(C)C                                                          :     19.6340:     22.0400:     24.4536:     -2.4136:      3.1324:     YES     : 221
#:Clc1cc(ccc1OP(=S)(OC)OC)[N+]([O-])=O                                                          :     22.7780:     22.4400:     28.9720:     -6.5320:      2.1148:     YES     : 224
#:S=P(N)(Oc1ccccc1C(=O)OC(C)C)OC                                                                :     18.4880:     22.8700:     22.8067:      0.0633:      1.1308:     YES     : 226
#:Clc1cc(Cl)ccc1C(/OP(=O)(OCC)OCC)=C\Br                                                         :     19.8050:     24.6200:     24.6994:     -0.0794:      9.1465:     NO      : 232
#:OC(Cn1cncn1)(c2ccccc2F)c3ccc(F)cc3                                                            :     18.2034:     25.3100:     22.3977:      2.9123:      6.1909:     YES     : 236
#:O=C(OCc2cc(Cc1ccccc1)oc2)[C@@H]3[C@H](/C=C(\C)C)C3(C)C                                        :     16.9870:     27.2600:     20.6495:      6.6105:     20.2363:     NO      : 241
#:O=C(OCC#C)[C@@H](C)Oc1ccc(cc1)Oc2ncc(Cl)cc2F                                                  :     21.5571:     27.7400:     27.2173:      0.5227:      5.1813:     YES     : 244
#:[O-][N+](=O)c1ccc(OP(=O)(OC)OC)cc1                                                            :     20.1712:     19.8300:     25.2257:     -5.3957:      0.1052:     YES     : 256
#:COc1nc(NCC)nc(N[C@H](C)CC)n1                                                                  :     17.4945:     18.3600:     21.3789:     -3.0189:      2.1458:     YES     : 263
#:O=C(Oc1cc(C)c(c(C)c1)N(C)C)NC                                                                 :     19.3851:     18.8300:     24.0959:     -5.2659:      1.1033:     YES     : 264
#:Cc1cc(ccc1SC)OP(=S)(OC)OC                                                                     :     10.8274:     21.5300:     11.7974:      9.7326:      2.1086:     YES     : 270
#:[O-][N+](=O)c1ccc(OP(=O)(OCC)OCC)cc1                                                          :     19.3048:     21.5700:     23.9805:     -2.4105:      0.1106:     YES     : 271
#:S=P(Oc1ccc(cc1)[N+]([O-])=O)(OCC)OCC                                                          :     21.1318:     22.3200:     26.6061:     -4.2861:      1.1143:     YES     : 273
#:CCN(CC)C(=O)C(C)Oc2cccc1ccccc12                                                               :     16.5835:     24.8400:     20.0697:      4.7703:      2.1236:     YES     : 277
#:CCCCN(CCCC)SN(C)C(=O)Oc1cccc2CC(C)(C)Oc12                                                     :     24.5546:     28.7000:     31.5251:     -2.8251:      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~~:     15.7867:     28.7200:     18.9246:      9.7954:     41.1390:     NO      : 288
#:CCOP(=S)(OCC)OC=1C=CC(=O)N(N=1)c2ccccc2                                                       :     22.7682:     30.1700:     28.9579:      1.2121:      5.1994:     YES     : 291
#:O=P(OC)(OC)OC(/C)=C/C(=O)OC                                                                   :     12.7111:     11.2300:     14.5046:     -3.2746:      8.1889:     YES     : 297
#:CCCSP(=O)(SCCC)OCC                                                                            :     13.2630:     14.4000:     15.2977:     -0.8977:      0.0980:     YES     : 299
#:CSc1nc(NCC)nc(NC(C)(C)C)n1                                                                    :     16.7305:     20.6100:     20.2809:      0.3291:      4.1427:     YES     : 306
#:Clc2cc(OP(=S)(OC)c1ccccc1)c(Cl)cc2Br                                                          :     23.1922:     30.1900:     29.5672:      0.6228:      3.1290:     YES     : 321
#:CCOP(=S)(OCC)SCN1N=Nc2ccccc2C1=O                                                              :     21.9745:     32.0100:     27.8171:      4.1929:      6.2036:     YES     : 324
#:O=C1C(=NN=C(SC)N1N)C(C)(C)C                                                                   :     17.0337:     20.3300:     20.7167:     -0.3867:      7.1813:     YES     : 331
#:O=C2CC(OC(=O)[C@@H]1[C@@H](/C=C(\C)C)C1(C)C)C(C)=C2CC=C                                       :     21.0883:     22.2900:     26.5437:     -4.2537:      9.2902:     NO      : 333
#:Clc2ccccc2/C(=C(/Cl)Cl)c1ccc(Cl)cc1                                                           :     19.6409:     22.6400:     24.4635:     -1.8235:      9.1348:     NO      : 334
#:OC(c1ccc(Cl)cc1)(c2ccc(Cl)cc2)C(=O)OCC                                                        :     19.5052:     25.9000:     24.2686:      1.6314:      0.1276:     YES     : 336
#:OC(\C(=C/c1ccc(Cl)cc1Cl)n2cncn2)C(C)(C)C                                                      :     21.4822:     27.0300:     27.1098:     -0.0798:     10.2164:     NO      : 338
#:COc1c(cc(c(C)c1[N+]([O-])=O)[N+]([O-])=O)C(C)(C)C                                             :     21.6647:     18.6200:     27.3720:     -8.7520:      1.1411:     YES     : 349
#:CCCN(CCC)C(=O)SCc1ccccc1                                                                      :     13.5828:     19.5100:     15.7573:      3.7527:      3.0889:     YES     : 350
#:Clc1ccc(NC(=O)C(C)(C)CCC)cc1                                                                  :     18.1317:     20.0200:     22.2946:     -2.2746:      1.1001:     YES     : 352
#:ClC2=C(Cl)[C@@]3(Cl)C1C(C(Cl)OC1Cl)[C@]2(Cl)C3(Cl)Cl                                          :     15.0956:     20.5500:     17.9314:      2.6186:     15.1617:     NO      : 353
#:Clc1cc(OP(=S)(CC)OCC)c(Cl)cc1Cl                                                               :     19.7660:     21.1000:     24.6433:     -3.5433:      0.1149:     YES     : 354
#:Clc1c(C(=O)OC)c(Cl)c(Cl)c(C(=O)OC)c1Cl                                                        :     19.7414:     21.2500:     24.6079:     -3.3579:      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                :     22.2716:     23.6200:     28.2441:     -4.6241:     14.1926:     NO      : 358
#:Clc2cc(c1cc(Cl)c(Cl)cc1Cl)c(Cl)cc2Cl                                                          :     18.9070:     25.6400:     23.4089:      2.2311:      2.0974:     YES     : 361
#:OC(C(Cc1ccc(Cl)cc1Cl)n2cncn2)C(C)(C)C                                                         :     15.1420:     25.9500:     17.9981:      7.9519:      7.1485:     YES     : 362
#:O=P(Oc1ccccc1)(Oc2ccccc2)Oc3ccccc3                                                            :     19.3090:     28.6500:     23.9865:      4.6635:      4.1407:     YES     : 366
