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=  -1.68951 c1=   1.39434
InvTraining set: c0=  -5.84588 c1=   1.67513
Calibration set: c0=   8.02262 c1=   0.81796

Slope and intesept calculated with training set give the model:

Endpoint =  -1.6895121 ( 0.3759680) +    1.3943385 ( 0.0202309) * 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          =    0.2946
r02         =    0.0076
rr02        =    0.1604
(r2-r02)/r2 =    0.9741 should be < 0.1 [1]
(r2-rr02)/r2=    0.4557 should be < 0.1 [1]
k           =    0.9865 should be 0.85 <  k < 1.15 [1]
kk          =    0.9749 should be 0.85 < kk < 1.15 [1]
Rm2(test)   =    0.1368 should be > 0.5 [2]

n           =      90
r2          =    0.2946
r02         =    0.1604
rr02        =    0.0076
(r2-r02)/r2 =    0.4557 should be < 0.1 [1]
(r2-rr02)/r2=    0.9741 should be < 0.1 [1]
k           =    0.9749 should be 0.85 <  k < 1.15 [1]
kk          =    0.9865 should be 0.85 < kk < 1.15 [1]
R*m2(test)  =    0.1867 should be > 0.5 [2]

Average Rm2 = 0.1617 should be larger 0.5 [3]
Delta Rm2 = 0.0499 should be lower 0.2 [3]
$$$
        :  n :  R2   :  CCC  :  IIC  :  CII  :  Q2   : 5-fold:  Q2F1 :  Q2F2 :  Q2F3 : <Rm2> :  RMSE  :    MAE :  F     
       A:  92: 0.6322: 0.7747: 0.5349: 0.7914: 0.6008: 0.5907:       :       :       :       :    4.24:    3.05:      155
       P:  87: 0.6642: 0.7517: 0.5257: 0.7811: 0.6452: 0.6400:       :       :       :       :    4.21:    3.18:      168
       C:  90: 0.2946: 0.5406: 0.4263: 0.7435: 0.2616: 0.2502: 0.1606: 0.1464: 0.5889: 0.1617:    4.48:    3.61:       37

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                                                                 :     12.0577:     17.9200:     15.1230:      2.7970:      1.1620:     YES     : 1
+:Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@@H]1Cl                                        :     17.0070:     20.3100:     22.0240:     -1.7140:      2.1186:     YES     : 7
+:CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC                                                              :     16.5064:     21.5400:     21.3259:      0.2141:      1.1484:     YES     : 11
+:CCOP(=S)(OCC)SCCl                                                                             :     11.8068:     10.5300:     14.7732:     -4.2432:      1.0755:     YES     : 14
+:c1ccccc1Nc2ccccc2                                                                             :     12.7070:     14.5500:     16.0284:     -1.4784:      3.0657:     YES     : 17
+:[O-][N+](=O)c1cc(cc([N+]([O-])=O)c1N(CC(=C)C)CC)C(F)(F)F                                      :     13.6998:     15.0000:     17.4127:     -2.4127:      2.2272:     YES     : 20
+:Clc2ccccc2CN1OCC(C)(C)C1=O                                                                    :     14.1469:     17.0000:     18.0361:     -1.0361:      3.1435:     YES     : 24
+:Cc1cc(OP(=S)(OCC)OCC)nc(n1)C(C)C                                                              :     15.7978:     17.1400:     20.3379:     -3.1979:      1.1683:     YES     : 25
+:Clc1ccc(NC(=O)N(C)OC)cc1Cl                                                                    :     19.2355:     22.4400:     25.1313:     -2.6913:      0.0945:     YES     : 27
+:O=C2OC(=NN2c1cc(OC(C)C)c(Cl)cc1Cl)C(C)(C)C                                                    :     20.1485:     25.0600:     26.4043:     -1.3443:      7.1875:     YES     : 38
+:O=C(Nc1ccccc1)c2ccccc2I                                                                       :     19.4060:     29.1400:     25.3690:      3.7710:      4.0944:     YES     : 46
+:OC(Cn1cncn1)(CCc2ccc(Cl)cc2)C(C)(C)C                                                          :     14.2841:     29.5100:     18.2273:     11.2827:      5.1706:     YES     : 49
+:CC=1OCCS(=O)(=O)C=1C(=O)Nc2ccccc2                                                             :     22.2012:     31.0000:     29.2664:      1.7336:      5.1602:     YES     : 52
+:Cl\C(Cl)=C/C3C(C(=O)OC(C#N)c2cccc(Oc1ccccc1)c2)C3(C)C                                         :     21.3787:     33.1900:     28.1196:      5.0704:      9.3614:     NO      : 55
+:CC(C)CN(CC(C)C)C(=O)SCC                                                                       :     11.2743:      9.4900:     14.0306:     -4.5406:      1.1108:     YES     : 57
+:ClC(Cl)(Cl)c1cccc(Cl)n1                                                                       :     11.6178:     10.8900:     14.5096:     -3.6196:      2.0636:     YES     : 59
+:Clc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl                                                                  :     13.3170:     14.6900:     16.8789:     -2.1889:      0.0616:     YES     : 62
+:S=P(SC1OCCOC1SP(=S)(OCC)OCC)(OCC)OCC                                                          :     14.4855:     17.5100:     18.5082:     -0.9982:      6.1954:     YES     : 70
+:Clc1cc(cc(Cl)c1N)[N+]([O-])=O                                                                 :     14.6995:     17.8900:     18.8066:     -0.9166:      1.0938:     YES     : 72
+:CC(C)OC(=O)\C=C(/C)\C=C\C[C@@H](C)CCCC(C)(C)OC                                                :     20.5919:     21.7100:     27.0226:     -5.3126:     14.2550:     NO      : 85
+:CN(C)S(=O)(=O)N(SC(Cl)(Cl)F)c1ccccc1                                                          :     16.7433:     21.6800:     21.6563:      0.0237:      4.1274:     YES     : 87
+:CS(=O)(=O)Oc1cc2c(cc1)OC(OCC)C2(C)C                                                           :     17.8447:     21.8400:     23.1920:     -1.3520:      2.1570:     YES     : 88
+:Clc2cc(Cl)ccc2Oc1ccc(cc1)[N+]([O-])=O                                                         :     20.9596:     26.1200:     27.5353:     -1.4153:      1.1077:     YES     : 106
+:CSc1cc(Cl)c(cc1Cl)OP(=O)(OCC)OCC                                                              :     19.8695:     26.5200:     26.0153:      0.5047:      4.1064:     YES     : 108
+:Fc1ccc(cc1Cl)N(C(=O)c2ccccc2)[C@@H](C)C(=O)OC(C)C                                             :     22.4213:     26.7000:     29.5734:     -2.8734:      4.1889:     YES     : 110
+:Clc1ccc(SCSP(=S)(OCC)OCC)cc1                                                                  :     21.1235:     27.1900:     27.7639:     -0.5739:      2.1083:     YES     : 112
+:O=S(=O)(Cc1ccc(Cl)cc1)c2ccc(Cl)cc2                                                            :     20.5845:     28.8800:     27.0123:      1.8677:      3.1015:     YES     : 115
+:CCOP(=S)(OCC)SCN1c2ccc(Cl)cc2OC1=O                                                            :     21.9270:     31.2200:     28.8841:      2.3359:      3.1921:     YES     : 120
+:OC(c1ccccc1Cl)(c2cncnc2)c3ccc(Cl)cc3                                                          :     22.8502:     31.6500:     30.1715:      1.4785:      0.1793:     YES     : 122
+:O=C(N(CCOc1c(Cl)cc(Cl)cc1Cl)C(C)C)n2ccnc2                                                     :     23.6607:     33.0700:     31.3015:      1.7685:      3.1678:     YES     : 123
+:CCOP(=S)(OCC)Oc1ccc2c(c1)OC(=O)C(Cl)=C2C                                                      :     23.9862:     33.2200:     31.7554:      1.4646:      0.2008:     YES     : 124
+:COP(=O)(OC)O\C=C(\Cl)Cl                                                                       :     14.0513:      7.8000:     17.9028:    -10.1028:      8.1171:     YES     : 126
+:O=C(SCCC)N(CCC)CCC                                                                            :     12.3156:      9.8200:     15.4826:     -5.6626:      0.0960:     YES     : 127
+:Nc1cc(Cl)cc(Cl)c1                                                                             :     12.1378:     11.2000:     15.2347:     -4.0347:      0.0540:     YES     : 128
+:Oc2ccccc2c1ccccc1                                                                             :     13.1345:     12.4700:     16.6244:     -4.1544:      0.0644:     YES     : 130
+:O=C1NC(=O)[C@@H]2CC=CC[C@H]12                                                                 :     12.7698:     13.3900:     16.1159:     -2.7259:      3.1411:     YES     : 131
+:O=C(Oc1ccccc1C(C)CC)NC                                                                        :     13.3629:     14.6000:     16.9428:     -2.3428:      0.0834:     YES     : 132
+:Cc2cc(C)nc(Nc1ccccc1)n2                                                                       :     17.8788:     17.2800:     23.2395:     -5.9595:      4.1139:     YES     : 136
+:CC(C)OP(=O)(SCc1ccccc1)OC(C)C                                                                 :     15.9003:     18.4400:     20.4809:     -2.0409:      1.1223:     YES     : 137
+:Cl[C@@H]1[C@H](Cl)[C@H](Cl)[C@H](Cl)[C@@H](Cl)[C@H]1Cl                                        :     17.0070:     20.7800:     22.0240:     -1.2440:      2.1186:     YES     : 146
+:Clc2ccc(OS(=O)(=O)c1ccccc1)cc2                                                                :     18.3880:     22.5400:     23.9496:     -1.4096:      4.0980:     YES     : 151
+:Fc3ccc(NC(=O)c2cccnc2Oc1cccc(c1)C(F)(F)F)c(F)c3                                               :     21.7445:     28.4500:     28.6297:     -0.1797:      3.2797:     YES     : 166
+:CCC\C(=N\OCC)C1=C(O)CC(CC(C)SCC)CC1=O                                                         :     22.4369:     29.6300:     29.5951:      0.0349:      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                           :     25.8370:     33.3500:     34.3360:     -0.9860:      8.3693:     YES     : 177
+:O=S(CCSP(=S)(OCC)OCC)CC                                                                       :     13.7473:      8.4100:     17.4789:     -9.0689:      1.1106:     YES     : 182
+:Clc1cc(Cl)c(Cl)c(Cl)c1Cl                                                                      :     12.8847:     11.1100:     16.2761:     -5.1661:      0.0535:     YES     : 183
+:Cc1cc(OC(=O)NC)cc(C)c1Br                                                                      :     12.3726:     13.2500:     15.5621:     -2.3121:      3.0849:     YES     : 186
+:S=P(Oc1cnccn1)(OCC)OCC                                                                        :     13.8041:     14.0400:     17.5580:     -3.5180:      1.1321:     YES     : 188
+:COP1(=S)Oc2ccccc2CO1                                                                          :     12.3424:     16.1400:     15.5199:      0.6201:      7.0829:     YES     : 192
+:CN(C)C(=O)NC1CCCCCCC1                                                                         :     14.7030:     17.9500:     18.8115:     -0.8615:      1.1247:     YES     : 198
+:Nc1nc(NC(C)CC)nc(Cl)n1                                                                        :     15.5037:     18.3200:     19.9279:     -1.6079:      1.1389:     YES     : 201
+:Clc1c(N)cc(Cl)c(Cl)c1Cl                                                                       :     15.3903:     18.5500:     19.7697:     -1.2197:      0.0629:     YES     : 202
+:Cc1cc(ccc1S(=O)(C)=O)OP(=O)(NC(C)C)OCC                                                        :     19.4713:     31.3400:     25.4600:      5.8800:      3.1562:     YES     : 211
+:Clc4ccc(N1C(=O)c3cc(F)ccc3N=C1n2cncn2)c(Cl)c4                                                 :     21.4664:     32.6200:     28.2419:      4.3781:     15.2510:     NO      : 213
+:Clc3ccc(CCC(Cn1cncn1)(C#N)c2ccccc2)cc3                                                        :     20.4148:     34.0200:     26.7756:      7.2444:      4.2607:     YES     : 214
+:Oc1ccc(CC(C)NC)cc1                                                                            :     15.7583:     21.0100:     20.2829:      0.7271:      0.0633:     YES     : 216
+:CC(C)(C)C1=NN=C(SC)N(/N=C/C(C)C)C1=O                                                          :     17.2854:     21.0600:     22.4122:     -1.3522:     13.2434:     NO      : 217
+:Cc3cc(C)nn3c1nc2ccccc2n1                                                                      :     11.5958:     21.7300:     14.4790:      7.2510:      8.1217:     YES     : 220
+:Clc1cc(C)c(OCC(=O)OCCOCCCC)cc1                                                                :     17.9290:     22.6100:     23.3096:     -0.6996:      0.1304:     YES     : 225
+:OC(C)(c1ccc(Cl)cc1)c2ccc(Cl)cc2                                                               :     15.9834:     23.2900:     20.5967:      2.6933:      0.0985:     YES     : 228
+:CCCCSP(=O)(SCCCC)SCCCC                                                                        :     17.9683:     24.0800:     23.3644:      0.7156:      0.1372:     YES     : 230
+:CCOP(=S)(OCC)N2C(=O)c1ccccc1C2=O                                                              :     16.5087:     24.8200:     21.3292:      3.4908:      3.1456:     YES     : 234
+:Clc1ccc(cc1)C2SC(=O)N(C2C)C(=O)NC3CCCCC3                                                      :     19.9828:     26.4800:     26.1733:      0.3067:      7.1895:     YES     : 239
+:Clc2ccc(c1cc(Cl)c(Cl)cc1Cl)c(Cl)c2Cl                                                          :     17.5303:     26.8400:     22.7536:      4.0864:      2.0982:     YES     : 240
+:FC(F)(F)c1cc(ccc1)C(c2ccccc2)(c3ccccc3)n4cncn4                                                :     18.7221:     28.3900:     24.4154:      3.9746:     11.2539:     NO      : 246
+:Clc1c(cc(Cl)c(Cl)c1Cl)c2cc(Cl)c(Cl)cc2Cl                                                      :     21.2146:     29.0500:     27.8909:      1.1591:      2.1124:     YES     : 249
+:O=C1C=3CCCC=3NC(=O)N1C2CCCCC2                                                                 :     16.7143:     29.7000:     21.6159:      8.0841:      9.2058:     NO      : 252
+:O=[N+]([O-])c1c(C)c(C)c(C)c(c1C(C)(C)C)[N+]([O-])=O                                           :     17.4530:     20.4000:     22.6459:     -2.2459:      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                        :      3.8423:     19.6700:      3.6679:     16.0021:     22.1843:     NO      : 265
+:O=C1N(C(=O)OC1(C)C=C)c2cc(Cl)cc(Cl)c2                                                         :     16.9961:     20.2900:     22.0088:     -1.7188:      0.1905:     YES     : 267
+:Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@@H](Cl)[C@@H](Cl)[C@H]1Cl                                       :     16.4910:     21.1600:     21.3045:     -0.1445:      2.1167:     YES     : 269
+:[O-][N+](=O)c1c(C)c(C)cc([N+]([O-])=O)c1NC(CC)CC                                              :     18.1905:     22.5900:     23.6742:     -1.0842:      1.1358:     YES     : 274
+:O=C(Nc1ccccc1)C=2SCCOC=2C                                                                     :     22.4737:     26.2300:     29.6465:     -3.4165:      7.1200:     YES     : 281
+:COP(=S)(OC)SCN2C(=O)c1ccccc1C2=O                                                              :     17.3934:     30.4600:     22.5628:      7.8972:      4.1471:     YES     : 292
+:O=C(OCC)c1cn2nc(cc2nc1C)OP(=S)(OCC)OCC                                                        :     21.6078:     31.6000:     28.4391:      3.1609:      4.1759:     YES     : 293
+:ClC1=C(OP(=O)(OC)OC)[C@H]2CC=C[C@@H]12                                                        :     17.0303:     13.7800:     22.0565:     -8.2765:      3.1683:     YES     : 298
+:CCCN(CC1CC1)c2c(cc(cc2[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O                                      :     15.2187:     17.3600:     19.5305:     -2.1705:      2.2696:     YES     : 303
+:Clc1ccc(NC(=O)CC)cc1Cl                                                                        :     17.6093:     22.6800:     22.8639:     -0.1839:      0.0756:     YES     : 310
+:ClCC(=O)N(COCCCC)c1c(cccc1CC)CC                                                               :     19.5302:     23.8200:     25.5423:     -1.7223:      1.1322:     YES     : 313
+:Clc2ccccc2C(C(Cl)Cl)c1ccc(Cl)cc1                                                              :     19.5795:     24.9400:     25.6110:     -0.6710:      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              :     12.1889:     25.1500:     15.3060:      9.8440:     25.1761:     NO      : 316
+:Fc1ccc(cc1Cl)N(C(=O)c2ccccc2)[C@@H](C)C(=O)OC                                                 :     20.9630:     25.9000:     27.5399:     -1.6399:      3.1791:     YES     : 318
+:S=P(OCC)(Oc1ccc(C#N)cc1)c2ccccc2                                                              :     21.6986:     28.4300:     28.5657:     -0.1357:      1.1910:     YES     : 320
+:O=C(SCC)N1CCCCCC1                                                                             :     11.5698:     11.9200:     14.4427:     -2.5227:      0.1385:     YES     : 326
+:[O-][N+](=O)c1ccc(cc1)Oc2ccc(cc2[N+]([O-])=O)C(F)(F)F                                         :     19.3580:     26.5900:     25.3020:      1.2880:      0.2005:     YES     : 337
+:N#Cc3cncc3c1cccc2OC(F)(F)Oc12                                                                 :     15.7189:     28.9300:     20.2280:      8.7020:      7.2196:     YES     : 340
+:Clc1ccc(cc1)[C@H](C(C)C)C(=O)O[C@H](C#N)c3cccc(Oc2ccccc2)c3                                   :     27.3755:     34.6500:     36.4812:     -1.8312:      1.3044:     YES     : 344
+:CC(C)(C)C(=O)N(Cc1ccccc1)C(C)C                                                                :     10.8843:     15.3000:     13.4869:      1.8131:      2.1123:     YES     : 346
+:Clc2cc(Cl)ccc2c1ccc(Cl)cc1                                                                    :     15.6246:     18.1500:     20.0964:     -1.9464:      0.0789:     YES     : 348
+:Cc1csc(C)c1N(C(C)COC)C(=O)CCl                                                                 :     15.2297:     19.5500:     19.5459:      0.0041:      8.1266:     YES     : 351
+:O=P(N(C)C)(N(C)C)n1nc(nc1N)c2ccccc2                                                           :     22.1917:     27.0200:     29.2532:     -2.2332:      6.2008:     YES     : 363
+:Cc1cc(ccc1S(=O)C)OP(=O)(NC(C)C)OCC                                                            :     18.5668:     31.0300:     24.1989:      6.8311:      3.1458:     YES     : 368
-:CC(C)OC(=O)Nc1ccccc1                                                                          :     13.7583:     11.3600:     17.4943:     -6.1343:      1.0830:     YES     : 15
-:CCN(C(=O)SCC)C1CCCCC1                                                                         :     14.1411:     13.5600:     18.0280:     -4.4680:      2.1149:     YES     : 16
-:CCOP(=S)(OCC)Oc1cnc2ccccc2n1                                                                  :     18.4461:     23.1000:     24.0306:     -0.9306:      1.1271:     YES     : 29
-:S=P(SCSP(=S)(OCC)OCC)(OCC)OCC                                                                 :     19.4288:     26.6900:     25.4008:      1.2892:      2.1483:     YES     : 41
-:COc1ccc(cc1)C(c2ccc(OC)cc2)C(Cl)(Cl)Cl                                                        :     20.6488:     29.3800:     27.1019:      2.2781:      1.1460:     YES     : 48
-:FC(F)(F)c1cc(ccc1)N2N=CC(NC)=C(Cl)C2=O                                                        :     18.0865:     29.9900:     23.5291:      6.4609:      8.2035:     YES     : 50
-:O=C(SCCC)N(CCCC)CC                                                                            :     12.3156:     10.1800:     15.4826:     -5.3026:      0.0960:     YES     : 58
-:COc1cc(Cl)c(cc1Cl)OC                                                                          :     13.3445:     11.8500:     16.9173:     -5.0673:      2.0584:     YES     : 60
-:Clc1c([N+]([O-])=O)c(Cl)c(Cl)cc1Cl                                                            :     14.0578:     13.5400:     17.9118:     -4.3718:      0.0740:     YES     : 61
-:[O-][N+](=O)c1cc(cc([N+]([O-])=O)c1N(CCC)CCC)C(F)(F)F                                         :     15.0886:     15.2300:     19.3492:     -4.1192:      1.2172:     YES     : 65
-:CCOP(=S)(OCC)OP(=S)(OCC)OCC                                                                   :     15.3630:     15.5500:     19.7316:     -4.1816:      0.1324:     YES     : 67
-:CSc1nc(NC)nc(NC(C)C)n1                                                                        :     16.2804:     19.6400:     21.0109:     -1.3709:      3.1276:     YES     : 76
-:CCN(CC)c1nc(C)cc(OP(=S)(OC)OC)n1                                                              :     17.5536:     20.3000:     22.7861:     -2.4861:      1.1631:     YES     : 79
-:OC(c1ccc(Cl)cc1)(c2ccc(Cl)cc2)C(Cl)(Cl)Cl                                                     :     18.6060:     21.3300:     24.2535:     -2.9235:      0.1287:     YES     : 82
-:CCN(CC)c1nc(C)cc(OP(=S)(OCC)OCC)n1                                                            :     16.7876:     21.5900:     21.7181:     -0.1281:      1.1685:     YES     : 84
-:CN(C)S(=O)(=O)N(SC(Cl)(Cl)F)c1ccc(C)cc1                                                       :     18.7246:     23.4500:     24.4189:     -0.9689:      4.1371:     YES     : 92
-:CC1(OC(=O)N(C1=O)c2cc(Cl)cc(Cl)c2)C(=O)OCC                                                    :     18.9269:     23.8300:     24.7010:     -0.8710:      0.1887:     YES     : 93
-:Clc1cc(I)c(Cl)cc1OP(=S)(OC)OC                                                                 :     16.5303:     24.3300:     21.3594:      2.9706:      8.0962:     YES     : 95
-:Brc1cc(Cl)c(OP(=O)(OCC)SCCC)cc1                                                               :     18.5049:     24.6500:     24.1126:      0.5374:      3.1109:     YES     : 97
-:CC(C)(C)/N=C2\SCN(c1ccccc1)C(=O)N2C(C)C                                                       :     16.6240:     24.8700:     21.4900:      3.3800:     14.1716:     NO      : 99
-:Clc1ccc(cc1)S(=O)(=O)Oc2ccc(Cl)cc2                                                            :     20.0188:     25.0500:     26.2235:     -1.1735:      3.1088:     YES     : 101
-:CSc1nc(NCCCOC)nc(NC(C)C)n1                                                                    :     19.7579:     25.6300:     25.8596:     -0.2296:      4.1609:     YES     : 103
-:Clc1cc(OCCOC(=O)C(C)(Cl)Cl)c(Cl)cc1Cl                                                         :     20.3557:     25.6800:     26.6932:     -1.0132:      0.1333:     YES     : 104
-:Clc1ccc(cc1)C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl                                                        :     19.5987:     27.2200:     25.6377:      1.5823:      0.1288:     YES     : 111
-:O=P(Sc1ccccc1)(Sc2ccccc2)OCC                                                                  :     19.2530:     27.9400:     25.1557:      2.7843:      9.0987:     NO      : 114
-:ClC2=C(Cl)[C@]3(Cl)C1COS(=O)(=O)OCC1[C@@]2(Cl)C3(Cl)Cl                                        :     11.8798:     29.0500:     14.8750:     14.1750:     17.1819:     NO      : 116
-:OC(c1ccc(Br)cc1)(c2ccc(Br)cc2)C(=O)OC(C)C                                                     :     18.3747:     29.3000:     23.9310:      5.3690:     12.1342:     NO      : 117
-:COP(=S)(OC)SCN1N=Nc2ccccc2C1=O                                                                :     19.6188:     31.4100:     25.6657:      5.7443:      6.1962:     YES     : 121
-:[O-][N+](=O)c1cc(cc([N+]([O-])=O)c1N(CCCC)CC)C(F)(F)F                                         :     13.7523:     15.2300:     17.4859:     -2.2559:      2.2084:     YES     : 133
-:CC(C)n1nc(OP(=S)(OCC)OCC)nc1Cl                                                                :     15.0240:     18.5400:     19.2590:     -0.7190:      1.1630:     YES     : 138
-:C[C@@H]2CN(CC(C)Cc1ccc(cc1)C(C)(C)C)C[C@H](C)O2                                               :     15.4336:     19.2200:     19.8301:     -0.6101:      5.1682:     YES     : 139
-:ClCC(=O)N(CCOCCC)c1c(cccc1CC)CC                                                               :     18.2861:     24.6700:     23.8074:      0.8626:      1.1262:     YES     : 160
-:O=C(OC)\C(=N\OC)c2ccccc2COc1ccccc1C                                                           :     23.3405:     25.0400:     30.8551:     -5.8151:     11.1521:     NO      : 161
-:CCCc1cc2OCOc2cc1COCCOCCOCCCC                                                                  :     15.6668:     27.4600:     20.1553:      7.3047:      5.1749:     YES     : 164
-:CC(C)Oc1cccc(c1)NC(=O)c2ccccc2C                                                               :     20.3316:     27.9100:     26.6597:      1.2503:      1.1259:     YES     : 165
-:O=C(OCC)NCCOc1ccc(cc1)Oc2ccccc2                                                               :     21.5863:     29.5700:     28.4091:      1.1609:      2.1190:     YES     : 169
-:Clc1ccc(cc1)N(C(C)C)C(=O)CSP(=S)(OC)OC                                                        :     21.3771:     30.6800:     28.1174:      2.5626:      1.1562:     YES     : 171
-:CN(c1ccccc1)C(=O)COc2nc3ccccc3s2                                                              :     20.0119:     31.2900:     26.2139:      5.0761:      8.1259:     YES     : 172
-:Clc1ccc(cc1)Oc2ccc(c(Cl)c2)C4(Cn3ncnc3)OCC(C)O4                                               :     18.3626:     35.4000:     23.9142:     11.4858:     18.1763:     NO      : 178
-:O=C4C=1CCCCC=1C(=O)N4c2cc3c(cc2F)OCC(=O)N3CC#C                                                :     22.1361:     35.5000:     29.1757:      6.3243:     20.2593:     NO      : 179
-:O=C(OCCCCC)COc1cc(c(F)cc1Cl)N3C(=O)C=2CCCCC=2C3=O                                             :     25.3092:     36.3400:     33.6001:      2.7399:     12.2495:     NO      : 180
-:CN(C)P(F)(=O)N(C)C                                                                            :      8.6261:      5.6200:     10.3382:     -4.7182:      3.0848:     YES     : 181
-:Clc1ccc(C[C@@H](Cl)C(=O)OC)cc1                                                                :     13.0961:     13.5700:     16.5709:     -3.0009:      0.0789:     YES     : 187
-:CNC(=O)N(C)c1nc2ccccc2s1                                                                      :     13.8965:     16.3400:     17.6869:     -1.3469:      6.0951:     YES     : 193
-:Clc2ccc(Cl)cc2c1ccc(Cl)cc1                                                                    :     15.6246:     18.1900:     20.0964:     -1.9064:      0.0789:     YES     : 200
-:Clc2ccc(Cl)cc2c1cc(Cl)ccc1Cl                                                                  :     16.7701:     19.4800:     21.6937:     -2.2137:      0.0862:     YES     : 207
-:O=C1NCCN1C(=O)NCC(C)C                                                                         :     15.9614:     19.2400:     20.5661:     -1.3261:      3.1423:     YES     : 208
-:O=S(C)(=O)c1cc(c(c(c1)[N+]([O-])=O)N(CCC)CCC)[N+]([O-])=O                                     :     21.3800:     30.9200:     28.1214:      2.7986:      2.1758:     YES     : 210
-:Clc1cccc(c1Cl)c2cncc2C#N                                                                      :     22.3188:     32.3700:     29.4305:      2.9395:      1.1433:     YES     : 212
-:Cc1cc(OP(=S)(OCC)OCC)nc(n1)N(C)C                                                              :     17.2938:     20.5900:     22.4238:     -1.8338:      2.1623:     YES     : 215
-:CCOP(=S)(OCC)SCS(=O)(=O)CC                                                                    :     17.8295:     23.1500:     23.1709:     -0.0209:      2.1075:     YES     : 227
-:FC(F)(F)c1cccc(c1)N2CC(CCl)C(Cl)C2=O                                                          :     13.8032:     24.3100:     17.5568:      6.7532:      8.1683:     YES     : 231
-:ClC(Cl)C(c1ccc(CC)cc1)c2ccc(cc2)CC                                                            :     19.4673:     24.8100:     25.4544:     -0.6444:      1.1211:     YES     : 233
-:O=S(=O)(CCSP(=S)(OCC)OCC)CC                                                                   :     17.6484:     26.1600:     22.9183:      3.2417:      2.1196:     YES     : 238
-:Cc1cc(ccc1S(=O)C)OP(=S)(OC)OC                                                                 :     16.2107:     28.0600:     20.9137:      7.1463:      3.1170:     YES     : 245
-:O=C(O)COc1nc(F)c(Cl)c(N)c1Cl                                                                  :     20.4984:     28.4500:     26.8922:      1.5578:      1.1347:     YES     : 247
-:O=C1C(=NN=C(C)N1N)c2ccccc2                                                                    :     21.3150:     28.6300:     28.0308:      0.5992:      6.1741:     YES     : 248
-:Clc2c(C(=O)NCc1ccc(cc1)C(C)(C)C)n(C)nc2CC                                                     :     20.9737:     29.3200:     27.5549:      1.7651:      2.1970:     YES     : 251
-:[O-][N+](=O)c1cc2c(c(c1C)[N+]([O-])=O)C(C)(C)CC2(C)C                                          :     15.2231:     19.4600:     19.5367:     -0.0767:      3.1580:     YES     : 253
-:ClCC(=O)N(CC=C)CC=C                                                                           :     11.2876:      8.7800:     14.0492:     -5.2692:      1.0970:     YES     : 259
-:ClC(Cl)(Cl)c1nc(OCC)sn1                                                                       :     10.1272:     10.4200:     12.4312:     -2.0112:      7.0860:     YES     : 260
-:CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n2cncn2                                                          :     20.2935:     22.2200:     26.6065:     -4.3865:      3.1384:     YES     : 272
-:CN(C)C(=O)SCCCCOc1ccccc1                                                                      :     18.3900:     23.7900:     23.9524:     -0.1624:      2.0939:     YES     : 276
-:CC(C)(C)c1ccc(OCC(C)OS(=O)OCCCl)cc1                                                           :     18.6198:     25.6000:     24.2728:      1.3272:      6.1259:     YES     : 279
-:Clc1ccc(cc1)C(C(Cl)Cl)c2ccc(Cl)cc2                                                            :     19.3889:     26.5900:     25.3452:      1.2448:      0.1156:     YES     : 282
-:CSc1ccc(OP(=S)(OCC)SCCC)cc1                                                                   :     20.2275:     26.8700:     26.5144:      0.3556:      3.1155:     YES     : 283
-:Clc1ccc(c(Cl)c1)[C@]3(Cn2ncnc2)OC[C@@H](CC)O3                                                 :     15.8750:     26.8100:     20.4456:      6.3644:     12.1390:     NO      : 284
-:O=S(C)c1ccc(OP(=S)(OCC)OCC)cc1                                                                :     19.4502:     27.9400:     25.4307:      2.5093:      1.1211:     YES     : 286
-:CCCN(CCC)C(=O)SCC                                                                             :     10.8782:      8.5400:     13.4784:     -4.9384:      2.0777:     YES     : 295
-:N#Cc1c(Cl)cccc1Cl                                                                             :     11.4108:      9.7500:     14.2210:     -4.4710:      1.0784:     YES     : 296
-:Clc1cc(NC(=O)N(C)OC)ccc1Br                                                                    :     18.0899:     24.3700:     23.5340:      0.8360:      3.0873:     YES     : 314
-:Clc2ccccc2C(c1ccc(Cl)cc1)C(Cl)(Cl)Cl                                                          :     19.8985:     25.5600:     26.0557:     -0.4957:      0.1205:     YES     : 317
-:CCOP(=S)(OCC)Oc1ncn(n1)c2ccccc2                                                               :     20.3755:     28.2300:     26.7209:      1.5091:      1.1709:     YES     : 319
-:S=P(OCC)(Oc1ccc(cc1)[N+]([O-])=O)c2ccccc2                                                     :     22.0157:     30.0600:     29.0078:      1.0522:      1.1399:     YES     : 322
-:CN(C)C2=NC(=O)N(C1CCCCC1)C(=O)N2C                                                             :     19.6091:     30.1400:     25.6523:      4.4877:      4.1871:     YES     : 323
-:c1cc(ccc1)c2ccccc2                                                                            :     12.4568:      9.0000:     15.6795:     -6.6795:      0.0636:     YES     : 325
-:Cl[C@@H]1[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@H](Cl)[C@@H]1Cl                                       :     16.4910:     17.4800:     21.3045:     -3.8245:      2.1167:     YES     : 327
-:ClC2=C(Cl)C3(Cl)C1C=CC(Cl)C1C2(Cl)C3(Cl)Cl                                                    :     13.8958:     18.4900:     17.6859:      0.8041:     10.1841:     NO      : 330
-:COP(=S)(OC)SCC(=O)N(C)C=O                                                                     :     16.6949:     21.4200:     21.5889:     -0.1689:      0.1173:     YES     : 332
-:Cc2ccc(/N=C/N(C)/C=N/c1ccc(C)cc1C)c(C)c2                                                      :     22.9574:     30.2900:     30.3209:     -0.0309:     19.2106:     NO      : 341
-:CCC\C(=N\OCC)C=1C(=O)CC(CC=1O)C2CCCSC2                                                        :     22.2561:     33.0500:     29.3430:      3.7070:     12.2318:     NO      : 343
-:Clc1c(OC)c(Cl)c(Cl)c(Cl)c1Cl                                                                  :     13.8064:     15.1900:     17.5613:     -2.3713:      0.0777:     YES     : 345
-:n1c3ccccc3nc1c2ccco2                                                                          :     11.3691:     22.1000:     14.1628:      7.9372:      9.0917:     NO      : 357
-:O=C(c1ccc(Br)cc1)c2ccc(Br)cc2                                                                 :     17.9940:     25.3000:     23.4002:      1.8998:     12.0772:     NO      : 359
-:CC1CS\C(=N/P(=O)(OCC)OCC)S1                                                                   :     14.0441:     25.2900:     17.8928:      7.3972:     11.1383:     NO      : 360
-:Cc1cc(ccc1S(=O)(C)=O)OP(=S)(OC)OC                                                             :     17.1151:     28.5500:     22.1748:      6.3752:      3.1275:     YES     : 365
-:BrC2CC(Cn1cncn1)(OC2)c3ccc(Cl)cc3Cl                                                           :     15.5991:     29.9000:     20.0609:      9.8391:     10.1709:     NO      : 367
#:Clc1nc(NCC)nc(NCC)n1                                                                          :     13.4692:     17.8500:     17.0911:      0.7589:      2.1167:     YES     : 2
#:COP(=S)(NCC)OC(\C)=C/C(=O)OC(C)C                                                              :     17.5883:     17.9700:     22.8346:     -4.8646:      6.2215:     YES     : 3
#:Clc1cc(Cl)ccc1OP(=S)(OCC)OCC                                                                  :     16.3562:     18.8000:     21.1166:     -2.3166:      2.1012:     YES     : 4
#:Clc2nc(NC1CC1)nc(NC(C)C)n2                                                                    :     17.5186:     20.1800:     22.7373:     -2.5573:      4.1653:     YES     : 6
#:O=C2c1ccccc1C(=O)c3ccccc23                                                                    :     18.1653:     21.4900:     23.6391:     -2.1491:      2.1167:     YES     : 10
#:ClC(Cl)C(=O)N(CC=C)CC=C                                                                       :     13.7745:      9.7400:     17.5168:     -7.7768:      1.1049:     YES     : 13
#:CSc1nc(NC(C)C)nc(NC(C)C)n1                                                                    :     17.1096:     20.1300:     22.1670:     -2.0370:      3.1516:     YES     : 19
#:CCSCSP(=S)(OCC)OCC                                                                            :     14.3708:     15.4600:     18.3482:     -2.8882:      2.0858:     YES     : 21
#:Nc1nc(NC(C)C)nc(Cl)n1                                                                         :     13.6962:     16.7600:     17.4076:     -0.6476:      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                         :     12.7033:     23.2900:     16.0231:      7.2669:     13.1812:     NO      : 30
#:O=C(OCC)C(SP(=S)(OC)OC)c1ccccc1                                                               :     19.6206:     23.3000:     25.6682:     -2.3682:      1.1277:     YES     : 31
#:Clc1cc(Cl)ccc1OP(=S)(OCC)SCCC                                                                 :     19.0160:     24.0400:     24.8253:     -0.7853:      2.1141:     YES     : 33
#:Clc1cc(cc(Cl)c1)N2C(=O)C3(C)CC3(C)C2=O                                                        :     15.4199:     24.3600:     19.8111:      4.5489:     10.1586:     NO      : 36
#:O=C1SC(=NN1CSP(=S)(OC)OC)OC                                                                   :     13.4523:     24.4900:     17.0675:      7.4225:      7.1515:     YES     : 37
#:Clc2cc(Cl)ccc2Oc1ccc(OC(C)C(=O)OC)cc1                                                         :     23.7664:     28.0800:     31.4489:     -3.3689:      1.1486:     YES     : 43
#:Cl\C(Cl)=C/[C@@H]3[C@@H](C(=O)OCc2cccc(Oc1ccccc1)c2)C3(C)C                                    :     17.1403:     31.6800:     22.2098:      9.4702:     10.2756:     NO      : 54
#:Cl\C=C(\Cl)CSC(=O)N(C(C)C)C(C)C                                                               :     11.9304:     15.2900:     14.9454:      0.3446:      9.1595:     NO      : 64
#:Clc1cc(NC(=O)OC(C)C)ccc1                                                                      :     17.0320:     15.4900:     22.0589:     -6.5689:      0.0868:     YES     : 66
#:CC(C)(C)SCSP(=S)(OCC)OCC                                                                      :     14.4278:     16.8300:     18.4277:     -1.5977:      1.1134:     YES     : 69
#:Clc1nc(NC(C)C)nc(NC(C)C)n1                                                                    :     16.8430:     17.6700:     21.7954:     -4.1254:      0.1544:     YES     : 71
#:S=P(Oc1ccc(cc1)C#N)(OC)OC                                                                     :     15.6256:     18.7300:     20.0978:     -1.3678:      1.1709:     YES     : 74
#:Clc1cc(Cl)c(Cl)nc1OP(=S)(OC)OC                                                                :     17.3949:     19.3800:     22.5649:     -3.1849:      3.1143:     YES     : 75
#:ClCC(=O)N(CCOC)c1c(C)cccc1C                                                                   :     16.4138:     19.8000:     21.1968:     -1.3968:      1.0945:     YES     : 77
#:ClCC(=O)N(COC)c1c(cccc1CC)CC                                                                  :     18.1908:     20.0300:     23.6746:     -3.6446:      1.1121:     YES     : 78
#:CCCOP(=S)(OP(=S)(OCCC)OCCC)OCCC                                                               :     18.8078:     20.6200:     24.5349:     -3.9149:      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                :     14.2216:     21.6300:     18.1402:      3.4898:     21.1721:     NO      : 83
#:Clc1cc(ccc1OP(=O)(NC)OC)C(C)(C)C                                                              :     19.6413:     22.9300:     25.6971:     -2.7671:      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                          :     13.2192:     23.5500:     16.7426:      6.8074:     13.1832:     NO      : 91
#:O=P(OC)(OC)OC(\C)=C\C(=O)OC(C)c1ccccc1                                                        :     23.4335:     23.9400:     30.9848:     -7.0448:      7.2116:     YES     : 94
#:Clc1cc(C(=C\Cl)\OP(=O)(OOC)OOC)c(Cl)cc1Cl                                                     :     21.1249:     24.3600:     27.7657:     -3.4057:     14.1545:     NO      : 96
#:OC(CCCC)(Cn1cncn1)c2ccc(Cl)cc2Cl                                                              :     16.5326:     24.9200:     21.3626:      3.5574:      5.1509:     YES     : 100
#:O[C@H]([C@H](Cc1ccc(Cl)cc1)n2cncn2)C(C)(C)C                                                   :     15.7495:     25.2100:     20.2706:      4.9394:      5.1497:     YES     : 102
#:OC(c1ccc(Cl)cc1)(c2ccc(Cl)cc2)C(=O)OC(C)C                                                     :     19.4938:     25.8500:     25.4915:      0.3585:      0.1433:     YES     : 105
#:Clc1ccc(cc1Cl)N(C(=O)c2ccccc2)[C@@H](C)C(=O)OCC                                               :     23.9590:     29.4000:     31.7174:     -2.3174:      1.1866:     YES     : 118
#:COP(=S)(OC)O\C=C(/C)C(=O)OC                                                                   :     15.1609:     11.8600:     19.4499:     -7.5899:      8.1489:     YES     : 129
#:Cl/C(Cl)=C(/Cl)CSC(=O)N(C(C)C)C(C)C                                                           :      9.7177:     17.1200:     11.8602:      5.2598:     11.1699:     NO      : 135
#:CSc1nc(NCC)nc(NC(C)C)n1                                                                       :     15.4220:     20.1100:     19.8140:      0.2960:      4.1285:     YES     : 143
#:O=[N+]([O-])c1ccc(cc1Cl)OP(=S)(OC)OC                                                          :     19.0703:     22.8600:     24.9009:     -2.0409:      1.1142:     YES     : 153
#:O=C2CC(OC(=O)C1C(/C=C(\C)C)C1(C)C)C(C)=C2CC#C                                                 :     22.0898:     23.1100:     29.1111:     -6.0011:     10.2924:     NO      : 154
#:CCOP(=S)(OCC)SCC(=O)N(C)C(=O)OCC                                                              :     17.0691:     23.4600:     22.1105:      1.3495:      0.1460:     YES     : 156
#:FC(F)C(F)(F)OCC(Cn1cncn1)c2ccc(Cl)cc2Cl                                                       :     11.8972:     23.3500:     14.8992:      8.4508:      8.2064:     YES     : 157
#:Clc2cccc(F)c2CN(CC)c1c(cc(cc1[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O                               :     19.4545:     24.1000:     25.4366:     -1.3366:      1.2565:     YES     : 158
#:CC(C)(C)C(O)C(Oc1ccc(Cl)cc1)n2cncn2                                                           :     24.3723:     24.2200:     32.2938:     -8.0738:      3.1476:     YES     : 159
#:C[Si](Cn1cncn1)(c2ccc(F)cc2)c3ccc(F)cc3                                                       :     14.5470:     26.1900:     18.5940:      7.5960:      4.2178:     YES     : 163
#:CC(C)(C)c1ccc(cc1)CCOc3ncnc2ccccc23                                                           :     19.5069:     28.9700:     25.5098:      3.4602:      7.1418:     YES     : 167
#:CC(C)(C)N2N=CC(SCc1ccc(cc1)C(C)(C)C)=C(Cl)C2=O                                                :     21.2875:     31.8600:     27.9925:      3.8675:      7.2145:     YES     : 174
#:Clc2cc(ccc2Oc1cc(C(=O)OCC(=O)OCC)c(cc1)[N+]([O-])=O)C(F)(F)F                                  :     22.8843:     32.0100:     30.2189:      1.7911:      2.2436:     YES     : 175
#:CC(C)COP(=O)(OCC(C)C)OCC(C)C                                                                  :     11.2543:     11.6500:     14.0027:     -2.3527:      0.1211:     YES     : 184
#:Nc1c(Cl)c(C)cc(Cl)c1Cl                                                                        :     14.0448:     14.2200:     17.8937:     -3.6737:      0.0725:     YES     : 189
#:COc1nc(NCC)nc(NCC)n1                                                                          :     14.0299:     16.6900:     17.8729:     -1.1829:      3.1179:     YES     : 194
#:COc1nc(NCC)nc(NC(C)C)n1                                                                       :     15.7162:     16.7000:     20.2242:     -3.5242:      2.1324:     YES     : 195
#:Clc1nc(NCC)nc(n1)N(CC)CC                                                                      :     14.8826:     17.5300:     19.0618:     -1.5318:      3.1287:     YES     : 197
#:O=[N+]([O-])c1cc(cc(c1)C(=O)OC(C)C)C(=O)OC(C)C                                                :     17.2420:     21.6900:     22.3517:     -0.6617:      1.1551:     YES     : 219
#:CC(C)NP(=O)(OCC)Oc1ccccc1C(=O)OC(C)C                                                          :     18.1952:     22.0400:     23.6807:     -1.6407:      3.1324:     YES     : 221
#:Clc1cc(ccc1OP(=S)(OC)OC)[N+]([O-])=O                                                          :     19.0493:     22.4400:     24.8717:     -2.4317:      2.1148:     YES     : 224
#:S=P(N)(Oc1ccccc1C(=O)OC(C)C)OC                                                                :     17.0543:     22.8700:     22.0900:      0.7800:      1.1308:     YES     : 226
#:Clc1cc(Cl)ccc1C(/OP(=O)(OCC)OCC)=C\Br                                                         :     18.1472:     24.6200:     23.6138:      1.0062:      9.1465:     NO      : 232
#:OC(Cn1cncn1)(c2ccccc2F)c3ccc(F)cc3                                                            :     17.0890:     25.3100:     22.1384:      3.1716:      6.1909:     YES     : 236
#:O=C(OCc2cc(Cc1ccccc1)oc2)[C@@H]3[C@H](/C=C(\C)C)C3(C)C                                        :     16.2161:     27.2600:     20.9213:      6.3387:     20.2363:     NO      : 241
#:O=C(OCC#C)[C@@H](C)Oc1ccc(cc1)Oc2ncc(Cl)cc2F                                                  :     21.1060:     27.7400:     27.7395:      0.0005:      5.1813:     YES     : 244
#:[O-][N+](=O)c1ccc(OP(=O)(OC)OC)cc1                                                            :     18.8396:     19.8300:     24.5793:     -4.7493:      0.1052:     YES     : 256
#:COc1nc(NCC)nc(N[C@H](C)CC)n1                                                                  :     16.8705:     18.3600:     21.8337:     -3.4737:      2.1458:     YES     : 263
#:O=C(Oc1cc(C)c(c(C)c1)N(C)C)NC                                                                 :     18.1872:     18.8300:     23.6696:     -4.8396:      1.1033:     YES     : 264
#:Cc1cc(ccc1SC)OP(=S)(OC)OC                                                                     :     12.1887:     21.5300:     15.3057:      6.2243:      2.1086:     YES     : 270
#:[O-][N+](=O)c1ccc(OP(=O)(OCC)OCC)cc1                                                          :     18.0737:     21.5700:     23.5113:     -1.9413:      0.1106:     YES     : 271
#:S=P(Oc1ccc(cc1)[N+]([O-])=O)(OCC)OCC                                                          :     18.3802:     22.3200:     23.9387:     -1.6187:      1.1143:     YES     : 273
#:CCN(CC)C(=O)C(C)Oc2cccc1ccccc12                                                               :     14.9183:     24.8400:     19.1116:      5.7284:      2.1236:     YES     : 277
#:CCCCN(CCCC)SN(C)C(=O)Oc1cccc2CC(C)(C)Oc12                                                     :     23.4760:     28.7000:     31.0440:     -2.3440:      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~~:     12.1074:     28.7200:     15.1922:     13.5278:     41.1390:     NO      : 288
#:CCOP(=S)(OCC)OC=1C=CC(=O)N(N=1)c2ccccc2                                                       :     22.7359:     30.1700:     30.0120:      0.1580:      5.1994:     YES     : 291
#:O=P(OC)(OC)OC(/C)=C/C(=O)OC                                                                   :     17.1171:     11.2300:     22.1775:    -10.9475:      8.1889:     YES     : 297
#:CCCSP(=O)(SCCC)OCC                                                                            :     12.7249:     14.4000:     16.0534:     -1.6534:      0.0980:     YES     : 299
#:CSc1nc(NCC)nc(NC(C)(C)C)n1                                                                    :     16.3187:     20.6100:     21.0643:     -0.4543:      4.1427:     YES     : 306
#:Clc2cc(OP(=S)(OC)c1ccccc1)c(Cl)cc2Br                                                          :     21.4656:     30.1900:     28.2407:      1.9493:      3.1290:     YES     : 321
#:CCOP(=S)(OCC)SCN1N=Nc2ccccc2C1=O                                                              :     19.8745:     32.0100:     26.0223:      5.9877:      6.2036:     YES     : 324
#:O=C1C(=NN=C(SC)N1N)C(C)(C)C                                                                   :     16.6751:     20.3300:     21.5612:     -1.2312:      7.1813:     YES     : 331
#:O=C2CC(OC(=O)[C@@H]1[C@@H](/C=C(\C)C)C1(C)C)C(C)=C2CC=C                                       :     19.7269:     22.2900:     25.8164:     -3.5264:      9.2902:     NO      : 333
#:Clc2ccccc2/C(=C(/Cl)Cl)c1ccc(Cl)cc1                                                           :     19.2810:     22.6400:     25.1947:     -2.5547:      9.1348:     NO      : 334
#:OC(c1ccc(Cl)cc1)(c2ccc(Cl)cc2)C(=O)OCC                                                        :     17.3122:     25.9000:     22.4496:      3.4504:      0.1276:     YES     : 336
#:OC(\C(=C/c1ccc(Cl)cc1Cl)n2cncn2)C(C)(C)C                                                      :     22.5168:     27.0300:     29.7065:     -2.6765:     10.2164:     NO      : 338
#:COc1c(cc(c(C)c1[N+]([O-])=O)[N+]([O-])=O)C(C)(C)C                                             :     19.0188:     18.6200:     24.8291:     -6.2091:      1.1411:     YES     : 349
#:CCCN(CCC)C(=O)SCc1ccccc1                                                                      :     13.7209:     19.5100:     17.4421:      2.0679:      3.0889:     YES     : 350
#:Clc1ccc(NC(=O)C(C)(C)CCC)cc1                                                                  :     16.3721:     20.0200:     21.1388:     -1.1188:      1.1001:     YES     : 352
#:ClC2=C(Cl)[C@@]3(Cl)C1C(C(Cl)OC1Cl)[C@]2(Cl)C3(Cl)Cl                                          :     11.0404:     20.5500:     13.7046:      6.8454:     15.1617:     NO      : 353
#:Clc1cc(OP(=S)(CC)OCC)c(Cl)cc1Cl                                                               :     19.3731:     21.1000:     25.3232:     -4.2232:      0.1149:     YES     : 354
#:Clc1c(C(=O)OC)c(Cl)c(Cl)c(C(=O)OC)c1Cl                                                        :     18.8918:     21.2500:     24.6520:     -3.4020:      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                :     17.0478:     23.6200:     22.0808:      1.5392:     14.1926:     NO      : 358
#:Clc2cc(c1cc(Cl)c(Cl)cc1Cl)c(Cl)cc2Cl                                                          :     17.9434:     25.6400:     23.3297:      2.3103:      2.0974:     YES     : 361
#:OC(C(Cc1ccc(Cl)cc1Cl)n2cncn2)C(C)(C)C                                                         :     15.6051:     25.9500:     20.0693:      5.8807:      7.1485:     YES     : 362
#:O=P(Oc1ccccc1)(Oc2ccccc2)Oc3ccccc3                                                            :     18.1933:     28.6500:     23.6781:      4.9719:      4.1407:     YES     : 366
