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=1
The number of active SMILES attributes (ASA) =291

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%) =86

Defect of Split = 327.36

Intercept (c0) and slope (c1) calculated for each set individually:
Training set   : c0=  -6.24868 c1=   1.86291
InvTraining set: c0=  -7.63077 c1=   1.99845
Calibration set: c0=   2.05528 c1=   1.27853

Slope and intesept calculated with training set give the model:

Endpoint =  -6.2486842 ( 0.1515068) +    1.8629092 ( 0.0090417) * DCW(1,15)

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          =    0.5215
r02         =    0.4543
rr02        =    0.4409
(r2-r02)/r2 =    0.1288 should be < 0.1 [1]
(r2-rr02)/r2=    0.1544 should be < 0.1 [1]
k           =    1.0263 should be 0.85 <  k < 1.15 [1]
kk          =    0.9496 should be 0.85 < kk < 1.15 [1]
Rm2(test)   =    0.3863 should be > 0.5 [2]

n           =      90
r2          =    0.5215
r02         =    0.4409
rr02        =    0.4543
(r2-r02)/r2 =    0.1544 should be < 0.1 [1]
(r2-rr02)/r2=    0.1288 should be < 0.1 [1]
k           =    0.9496 should be 0.85 <  k < 1.15 [1]
kk          =    1.0263 should be 0.85 < kk < 1.15 [1]
R*m2(test)  =    0.3735 should be > 0.5 [2]

Average Rm2 = 0.3799 should be larger 0.5 [3]
Delta Rm2 = 0.0128 should be lower 0.2 [3]
$$$
        :  n :  R2   :  CCC  :  IIC  :  CII  :  Q2   : 5-fold:  Q2F1 :  Q2F2 :  Q2F3 : <Rm2> :  RMSE  :    MAE :  F     
       A:  92: 0.8408: 0.9135: 0.6453: 0.8887: 0.8337: 0.8321:       :       :       :       :    2.79:    1.97:      475
       P:  87: 0.7670: 0.8526: 0.6575: 0.8437: 0.7569: 0.7535:       :       :       :       :    3.46:    2.49:      280
       C:  90: 0.5215: 0.7105: 0.6836: 0.7588: 0.4975: 0.4897: 0.3910: 0.3807: 0.7017: 0.3799:    3.82:    2.95:       96

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 ] =       5.9970
 AD = Applicability domain

 :SMILES                                                                                        :   DCW(1,15):        Expr:        Calc:   Expr-Calc:DefectSMILES:     AD      : ID 
+:CCc1nc(OCC)cc(OP(=S)(OC)OC)n1                                                                 :     13.3654:     17.9200:     18.6499:     -0.7299:      1.1620:     YES     : 1
+:Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@@H]1Cl                                        :     14.7190:     20.3100:     21.1714:     -0.8614:      2.1186:     YES     : 7
+:CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC                                                              :     11.8038:     21.5400:     15.7407:      5.7993:      1.1484:     YES     : 11
+:CCOP(=S)(OCC)SCCl                                                                             :      9.2303:     10.5300:     10.9465:     -0.4165:      1.0755:     YES     : 14
+:c1ccccc1Nc2ccccc2                                                                             :     11.9661:     14.5500:     16.0431:     -1.4931:      2.0711:     YES     : 17
+:[O-][N+](=O)c1cc(cc([N+]([O-])=O)c1N(CC(=C)C)CC)C(F)(F)F                                      :     12.5176:     15.0000:     17.0704:     -2.0704:      2.2272:     YES     : 20
+:Clc2ccccc2CN1OCC(C)(C)C1=O                                                                    :     13.0662:     17.0000:     18.0924:     -1.0924:      3.1435:     YES     : 24
+:Cc1cc(OP(=S)(OCC)OCC)nc(n1)C(C)C                                                              :     12.9717:     17.1400:     17.9165:     -0.7765:      0.1736:     YES     : 25
+:Clc1ccc(NC(=O)N(C)OC)cc1Cl                                                                    :     16.6933:     22.4400:     24.8494:     -2.4094:      0.0945:     YES     : 27
+:O=C2OC(=NN2c1cc(OC(C)C)c(Cl)cc1Cl)C(C)(C)C                                                    :     18.1417:     25.0600:     27.5476:     -2.4876:      4.2022:     YES     : 38
+:O=C(Nc1ccccc1)c2ccccc2I                                                                       :     13.8333:     29.1400:     19.5215:      9.6185:      4.0944:     YES     : 46
+:OC(Cn1cncn1)(CCc2ccc(Cl)cc2)C(C)(C)C                                                          :     19.1059:     29.5100:     29.3439:      0.1661:      1.1944:     YES     : 49
+:CC=1OCCS(=O)(=O)C=1C(=O)Nc2ccccc2                                                             :     19.8200:     31.0000:     30.6742:      0.3258:      4.1655:     YES     : 52
+:Cl\C(Cl)=C/C3C(C(=O)OC(C#N)c2cccc(Oc1ccccc1)c2)C3(C)C                                         :     18.4315:     33.1900:     28.0876:      5.1024:      3.4220:     YES     : 55
+:CC(C)CN(CC(C)C)C(=O)SCC                                                                       :      9.5571:      9.4900:     11.5553:     -2.0653:      0.1186:     YES     : 57
+:ClC(Cl)(Cl)c1cccc(Cl)n1                                                                       :     10.4093:     10.8900:     13.1429:     -2.2529:      0.0862:     YES     : 59
+:Clc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl                                                                  :     11.8604:     14.6900:     15.8461:     -1.1561:      0.0616:     YES     : 62
+:S=P(SC1OCCOC1SP(=S)(OCC)OCC)(OCC)OCC                                                          :     17.3027:     17.5100:     25.9847:     -8.4747:      6.1954:     NO      : 70
+:Clc1cc(cc(Cl)c1N)[N+]([O-])=O                                                                 :     13.1867:     17.8900:     18.3170:     -0.4270:      1.0938:     YES     : 72
+:CC(C)OC(=O)\C=C(/C)\C=C\C[C@@H](C)CCCC(C)(C)OC                                                :     16.1228:     21.7100:     23.7867:     -2.0767:      5.3764:     YES     : 85
+:CN(C)S(=O)(=O)N(SC(Cl)(Cl)F)c1ccccc1                                                          :     17.7153:     21.6800:     26.7534:     -5.0734:      4.1274:     YES     : 87
+:CS(=O)(=O)Oc1cc2c(cc1)OC(OCC)C2(C)C                                                           :     15.7723:     21.8400:     23.1336:     -1.2936:      2.1570:     YES     : 88
+:Clc2cc(Cl)ccc2Oc1ccc(cc1)[N+]([O-])=O                                                         :     17.4333:     26.1200:     26.2280:     -0.1080:      0.1188:     YES     : 106
+:CSc1cc(Cl)c(cc1Cl)OP(=O)(OCC)OCC                                                              :     17.2597:     26.5200:     25.9045:      0.6155:      4.1064:     YES     : 108
+:Fc1ccc(cc1Cl)N(C(=O)c2ccccc2)[C@@H](C)C(=O)OC(C)C                                             :     17.8379:     26.7000:     26.9817:     -0.2817:      2.2015:     YES     : 110
+:Clc1ccc(SCSP(=S)(OCC)OCC)cc1                                                                  :     17.6238:     27.1900:     26.5828:      0.6072:      2.1083:     YES     : 112
+:O=S(=O)(Cc1ccc(Cl)cc1)c2ccc(Cl)cc2                                                            :     18.7167:     28.8800:     28.6189:      0.2611:      2.1088:     YES     : 115
+:CCOP(=S)(OCC)SCN1c2ccc(Cl)cc2OC1=O                                                            :     19.7304:     31.2200:     30.5073:      0.7127:      2.1969:     YES     : 120
+:OC(c1ccccc1Cl)(c2cncnc2)c3ccc(Cl)cc3                                                          :     20.0910:     31.6500:     31.1790:      0.4710:      0.1793:     YES     : 122
+:O=C(N(CCOc1c(Cl)cc(Cl)cc1Cl)C(C)C)n2ccnc2                                                     :     21.1185:     33.0700:     33.0931:     -0.0231:      1.1863:     YES     : 123
+:CCOP(=S)(OCC)Oc1ccc2c(c1)OC(=O)C(Cl)=C2C                                                      :     20.8444:     33.2200:     32.5825:      0.6375:      0.2008:     YES     : 124
+:COP(=O)(OC)O\C=C(\Cl)Cl                                                                       :      8.9160:      7.8000:     10.3610:     -2.5610:      4.1607:     YES     : 126
+:O=C(SCCC)N(CCC)CCC                                                                            :      9.8751:      9.8200:     12.1478:     -2.3278:      0.0960:     YES     : 127
+:Nc1cc(Cl)cc(Cl)c1                                                                             :     10.5157:     11.2000:     13.3412:     -2.1412:      0.0540:     YES     : 128
+:Oc2ccccc2c1ccccc1                                                                             :     10.9858:     12.4700:     14.2169:     -1.7469:      0.0644:     YES     : 130
+:O=C1NC(=O)[C@@H]2CC=CC[C@H]12                                                                 :     10.7417:     13.3900:     13.7622:     -0.3722:      3.1411:     YES     : 131
+:O=C(Oc1ccccc1C(C)CC)NC                                                                        :     11.9595:     14.6000:     16.0309:     -1.4309:      0.0834:     YES     : 132
+:Cc2cc(C)nc(Nc1ccccc1)n2                                                                       :     14.4030:     17.2800:     20.5828:     -3.3028:      2.1292:     YES     : 136
+:CC(C)OP(=O)(SCc1ccccc1)OC(C)C                                                                 :     14.2103:     18.4400:     20.2239:     -1.7839:      1.1223:     YES     : 137
+:Cl[C@@H]1[C@H](Cl)[C@H](Cl)[C@H](Cl)[C@@H](Cl)[C@H]1Cl                                        :     14.7190:     20.7800:     21.1714:     -0.3914:      2.1186:     YES     : 146
+:Clc2ccc(OS(=O)(=O)c1ccccc1)cc2                                                                :     16.7465:     22.5400:     24.9486:     -2.4086:      4.0980:     YES     : 151
+:Fc3ccc(NC(=O)c2cccnc2Oc1cccc(c1)C(F)(F)F)c(F)c3                                               :     16.6865:     28.4500:     24.8367:      3.6133:      2.2908:     YES     : 166
+:CCC\C(=N\OCC)C1=C(O)CC(CC(C)SCC)CC1=O                                                         :     20.2050:     29.6300:     31.3914:     -1.7614:      5.2508:     YES     : 170
+:Cl\C(Cl)=C/[C@@H]3[C@H](C(=O)O[C@@H](C#N)c2cccc(Oc1ccccc1)c2)C3(C)C                           :     21.9682:     33.3500:     34.6761:     -1.3261:      3.4167:     YES     : 177
+:O=S(CCSP(=S)(OCC)OCC)CC                                                                       :     11.4155:      8.4100:     15.0174:     -6.6074:      1.1106:     YES     : 182
+:Clc1cc(Cl)c(Cl)c(Cl)c1Cl                                                                      :     11.1815:     11.1100:     14.5815:     -3.4715:      0.0535:     YES     : 183
+:Cc1cc(OC(=O)NC)cc(C)c1Br                                                                      :     10.5077:     13.2500:     13.3262:     -0.0762:      3.0849:     YES     : 186
+:S=P(Oc1cnccn1)(OCC)OCC                                                                        :     11.8354:     14.0400:     15.7995:     -1.7595:      0.1431:     YES     : 188
+:COP1(=S)Oc2ccccc2CO1                                                                          :     10.0153:     16.1400:     12.4090:      3.7310:      6.0907:     NO      : 192
+:CN(C)C(=O)NC1CCCCCCC1                                                                         :     12.1017:     17.9500:     16.2956:      1.6544:      1.1247:     YES     : 198
+:Nc1nc(NC(C)CC)nc(Cl)n1                                                                        :     13.3969:     18.3200:     18.7085:     -0.3885:      0.1537:     YES     : 201
+:Clc1c(N)cc(Cl)c(Cl)c1Cl                                                                       :     13.6972:     18.5500:     19.2679:     -0.7179:      0.0629:     YES     : 202
+:Cc1cc(ccc1S(=O)(C)=O)OP(=O)(NC(C)C)OCC                                                        :     20.2180:     31.3400:     31.4155:     -0.0755:      2.1610:     YES     : 211
+:Clc4ccc(N1C(=O)c3cc(F)ccc3N=C1n2cncn2)c(Cl)c4                                                 :     19.7912:     32.6200:     30.6206:      1.9994:     13.2652:     NO      : 213
+:Clc3ccc(CCC(Cn1cncn1)(C#N)c2ccccc2)cc3                                                        :     21.3046:     34.0200:     33.4398:      0.5802:      1.2802:     YES     : 214
+:Oc1ccc(CC(C)NC)cc1                                                                            :     13.7027:     21.0100:     19.2783:      1.7317:      0.0633:     YES     : 216
+:CC(C)(C)C1=NN=C(SC)N(/N=C/C(C)C)C1=O                                                          :     16.3643:     21.0600:     24.2366:     -3.1766:      5.3065:     YES     : 217
+:Cc3cc(C)nn3c1nc2ccccc2n1                                                                      :     12.2055:     21.7300:     16.4891:      5.2409:      8.1217:     NO      : 220
+:Clc1cc(C)c(OCC(=O)OCCOCCCC)cc1                                                                :     15.7814:     22.6100:     23.1507:     -0.5407:      0.1304:     YES     : 225
+:OC(C)(c1ccc(Cl)cc1)c2ccc(Cl)cc2                                                               :     14.4938:     23.2900:     20.7520:      2.5380:      0.0985:     YES     : 228
+:CCCCSP(=O)(SCCCC)SCCCC                                                                        :     15.7348:     24.0800:     23.0639:      1.0161:      0.1372:     YES     : 230
+:CCOP(=S)(OCC)N2C(=O)c1ccccc1C2=O                                                              :     15.9956:     24.8200:     23.5497:      1.2703:      1.1538:     YES     : 234
+:Clc1ccc(cc1)C2SC(=O)N(C2C)C(=O)NC3CCCCC3                                                      :     18.7567:     26.4800:     28.6934:     -2.2134:      5.2001:     YES     : 239
+:Clc2ccc(c1cc(Cl)c(Cl)cc1Cl)c(Cl)c2Cl                                                          :     16.6266:     26.8400:     24.7252:      2.1148:      0.1249:     YES     : 240
+:FC(F)(F)c1cc(ccc1)C(c2ccccc2)(c3ccccc3)n4cncn4                                                :     20.3597:     28.3900:     31.6796:     -3.2896:     11.2539:     NO      : 246
+:Clc1c(cc(Cl)c(Cl)c1Cl)c2cc(Cl)c(Cl)cc2Cl                                                      :     19.9811:     29.0500:     30.9744:     -1.9244:      0.1391:     YES     : 249
+:O=C1C=3CCCC=3NC(=O)N1C2CCCCC2                                                                 :     17.0988:     29.7000:     25.6048:      4.0952:      8.2112:     NO      : 252
+:O=[N+]([O-])c1c(C)c(C)c(C)c(c1C(C)(C)C)[N+]([O-])=O                                           :     14.9720:     20.4000:     21.6429:     -1.2429:      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                        :      9.3601:     19.6700:     11.1884:      8.4816:     16.2394:     NO      : 265
+:O=C1N(C(=O)OC1(C)C=C)c2cc(Cl)cc(Cl)c2                                                         :     14.8149:     20.2900:     21.3502:     -1.0602:      0.1905:     YES     : 267
+:Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@@H](Cl)[C@@H](Cl)[C@H]1Cl                                       :     14.3533:     21.1600:     20.4903:      0.6697:      2.1167:     YES     : 269
+:[O-][N+](=O)c1c(C)c(C)cc([N+]([O-])=O)c1NC(CC)CC                                              :     15.8976:     22.5900:     23.3671:     -0.7771:      1.1358:     YES     : 274
+:O=C(Nc1ccccc1)C=2SCCOC=2C                                                                     :     18.3964:     26.2300:     28.0222:     -1.7922:      7.1200:     NO      : 281
+:COP(=S)(OC)SCN2C(=O)c1ccccc1C2=O                                                              :     18.0267:     30.4600:     27.3334:      3.1266:      1.1600:     YES     : 292
+:O=C(OCC)c1cn2nc(cc2nc1C)OP(=S)(OCC)OCC                                                        :     17.9611:     31.6000:     27.2112:      4.3888:      1.2004:     YES     : 293
+:ClC1=C(OP(=O)(OC)OC)[C@H]2CC=C[C@@H]12                                                        :     11.3927:     13.7800:     14.9749:     -1.1949:      2.1828:     YES     : 298
+:CCCN(CC1CC1)c2c(cc(cc2[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O                                      :     12.3368:     17.3600:     16.7337:      0.6263:      2.2696:     YES     : 303
+:Clc1ccc(NC(=O)CC)cc1Cl                                                                        :     15.2073:     22.6800:     22.0812:      0.5988:      0.0756:     YES     : 310
+:ClCC(=O)N(COCCCC)c1c(cccc1CC)CC                                                               :     16.1451:     23.8200:     23.8282:     -0.0082:      1.1322:     YES     : 313
+:Clc2ccccc2C(C(Cl)Cl)c1ccc(Cl)cc1                                                              :     16.4041:     24.9400:     24.3107:      0.6293:      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              :     13.8849:     25.1500:     19.6176:      5.5324:     17.2547:     NO      : 316
+:Fc1ccc(cc1Cl)N(C(=O)c2ccccc2)[C@@H](C)C(=O)OC                                                 :     17.2199:     25.9000:     25.8304:      0.0696:      2.1844:     YES     : 318
+:S=P(OCC)(Oc1ccc(C#N)cc1)c2ccccc2                                                              :     18.7036:     28.4300:     28.5944:     -0.1644:      0.2021:     YES     : 320
+:O=C(SCC)N1CCCCCC1                                                                             :     10.0992:     11.9200:     12.5652:     -0.6452:      0.1385:     YES     : 326
+:[O-][N+](=O)c1ccc(cc1)Oc2ccc(cc2[N+]([O-])=O)C(F)(F)F                                         :     17.3153:     26.5900:     26.0081:      0.5819:      0.2005:     YES     : 337
+:N#Cc3cncc3c1cccc2OC(F)(F)Oc12                                                                 :     16.7257:     28.9300:     24.9097:      4.0203:      7.2196:     NO      : 340
+:Clc1ccc(cc1)[C@H](C(C)C)C(=O)O[C@H](C#N)c3cccc(Oc2ccccc2)c3                                   :     21.4552:     34.6500:     33.7205:      0.9295:      1.3044:     YES     : 344
+:CC(C)(C)C(=O)N(Cc1ccccc1)C(C)C                                                                :     12.2300:     15.3000:     16.5346:     -1.2346:      0.1271:     YES     : 346
+:Clc2cc(Cl)ccc2c1ccc(Cl)cc1                                                                    :     13.6369:     18.1500:     19.1556:     -1.0056:      0.0789:     YES     : 348
+:Cc1csc(C)c1N(C(C)COC)C(=O)CCl                                                                 :     11.3339:     19.5500:     14.8653:      4.6847:      7.1344:     NO      : 351
+:O=P(N(C)C)(N(C)C)n1nc(nc1N)c2ccccc2                                                           :     17.1231:     27.0200:     25.6502:      1.3698:      4.2134:     YES     : 363
+:Cc1cc(ccc1S(=O)C)OP(=O)(NC(C)C)OCC                                                            :     19.5393:     31.0300:     30.1512:      0.8788:      2.1505:     YES     : 368
-:CC(C)OC(=O)Nc1ccccc1                                                                          :     10.7751:     11.3600:     13.8244:     -2.4644:      1.0830:     YES     : 15
-:CCN(C(=O)SCC)C1CCCCC1                                                                         :     11.7363:     13.5600:     15.6149:     -2.0549:      1.1227:     YES     : 16
-:CCOP(=S)(OCC)Oc1cnc2ccccc2n1                                                                  :     15.6204:     23.1000:     22.8506:      0.2494:      1.1271:     YES     : 29
-:S=P(SCSP(=S)(OCC)OCC)(OCC)OCC                                                                 :     16.3215:     26.6900:     24.1568:      2.5332:      2.1483:     YES     : 41
-:COc1ccc(cc1)C(c2ccc(OC)cc2)C(Cl)(Cl)Cl                                                        :     18.5769:     29.3800:     28.3583:      1.0217:      1.1460:     YES     : 48
-:FC(F)(F)c1cc(ccc1)N2N=CC(NC)=C(Cl)C2=O                                                        :     16.8740:     29.9900:     25.1861:      4.8039:      6.2099:     NO      : 50
-:O=C(SCCC)N(CCCC)CC                                                                            :      9.8751:     10.1800:     12.1478:     -1.9678:      0.0960:     YES     : 58
-:COc1cc(Cl)c(cc1Cl)OC                                                                          :     12.7105:     11.8500:     17.4299:     -5.5799:      2.0584:     YES     : 60
-:Clc1c([N+]([O-])=O)c(Cl)c(Cl)cc1Cl                                                            :     11.7109:     13.5400:     15.5676:     -2.0276:      0.0740:     YES     : 61
-:[O-][N+](=O)c1cc(cc([N+]([O-])=O)c1N(CCC)CCC)C(F)(F)F                                         :     12.8933:     15.2300:     17.7704:     -2.5404:      1.2172:     YES     : 65
-:CCOP(=S)(OCC)OP(=S)(OCC)OCC                                                                   :     13.4156:     15.5500:     18.7434:     -3.1934:      0.1324:     YES     : 67
-:CSc1nc(NC)nc(NC(C)C)n1                                                                        :     13.4889:     19.6400:     18.8800:      0.7600:      3.1276:     YES     : 76
-:CCN(CC)c1nc(C)cc(OP(=S)(OC)OC)n1                                                              :     14.6215:     20.3000:     20.9899:     -0.6899:      1.1631:     YES     : 79
-:OC(c1ccc(Cl)cc1)(c2ccc(Cl)cc2)C(Cl)(Cl)Cl                                                     :     16.2082:     21.3300:     23.9456:     -2.6156:      0.1287:     YES     : 82
-:CCN(CC)c1nc(C)cc(OP(=S)(OCC)OCC)n1                                                            :     15.4393:     21.5900:     22.5134:     -0.9234:      1.1685:     YES     : 84
-:CN(C)S(=O)(=O)N(SC(Cl)(Cl)F)c1ccc(C)cc1                                                       :     18.9129:     23.4500:     28.9843:     -5.5343:      4.1371:     YES     : 92
-:CC1(OC(=O)N(C1=O)c2cc(Cl)cc(Cl)c2)C(=O)OCC                                                    :     16.2096:     23.8300:     23.9483:     -0.1183:      0.1887:     YES     : 93
-:Clc1cc(I)c(Cl)cc1OP(=S)(OC)OC                                                                 :     13.6331:     24.3300:     19.1486:      5.1814:      8.0962:     NO      : 95
-:Brc1cc(Cl)c(OP(=O)(OCC)SCCC)cc1                                                               :     16.1135:     24.6500:     23.7692:      0.8808:      3.1109:     YES     : 97
-:CC(C)(C)/N=C2\SCN(c1ccccc1)C(=O)N2C(C)C                                                       :     14.9430:     24.8700:     21.5887:      3.2813:     10.2014:     NO      : 99
-:Clc1ccc(cc1)S(=O)(=O)Oc2ccc(Cl)cc2                                                            :     19.7887:     25.0500:     30.6158:     -5.5658:      3.1088:     YES     : 101
-:CSc1nc(NCCCOC)nc(NC(C)C)n1                                                                    :     16.5883:     25.6300:     24.6539:      0.9761:      4.1609:     YES     : 103
-:Clc1cc(OCCOC(=O)C(C)(Cl)Cl)c(Cl)cc1Cl                                                         :     17.1626:     25.6800:     25.7236:     -0.0436:      0.1333:     YES     : 104
-:Clc1ccc(cc1)C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl                                                        :     17.8434:     27.2200:     26.9919:      0.2281:      0.1288:     YES     : 111
-:O=P(Sc1ccccc1)(Sc2ccccc2)OCC                                                                  :     13.4874:     27.9400:     18.8771:      9.0629:      9.0987:     NO      : 114
-:ClC2=C(Cl)[C@]3(Cl)C1COS(=O)(=O)OCC1[C@@]2(Cl)C3(Cl)Cl                                        :     19.2455:     29.0500:     29.6040:     -0.5540:      9.2586:     NO      : 116
-:OC(c1ccc(Br)cc1)(c2ccc(Br)cc2)C(=O)OC(C)C                                                     :     13.0956:     29.3000:     18.1472:     11.1528:     12.1342:     NO      : 117
-:COP(=S)(OC)SCN1N=Nc2ccccc2C1=O                                                                :     18.3565:     31.4100:     27.9477:      3.4623:      4.2063:     YES     : 121
-:[O-][N+](=O)c1cc(cc([N+]([O-])=O)c1N(CCCC)CC)C(F)(F)F                                         :     11.0705:     15.2300:     14.3746:      0.8554:      2.2084:     YES     : 133
-:CC(C)n1nc(OP(=S)(OCC)OCC)nc1Cl                                                                :     12.9718:     18.5400:     17.9166:      0.6234:      1.1630:     YES     : 138
-:C[C@@H]2CN(CC(C)Cc1ccc(cc1)C(C)(C)C)C[C@H](C)O2                                               :     13.6133:     19.2200:     19.1117:      0.1083:      3.1830:     YES     : 139
-:ClCC(=O)N(CCOCCC)c1c(cccc1CC)CC                                                               :     15.8550:     24.6700:     23.2877:      1.3823:      1.1262:     YES     : 160
-:O=C(OC)\C(=N\OC)c2ccccc2COc1ccccc1C                                                           :     19.0173:     25.0400:     29.1788:     -4.1388:      7.1859:     NO      : 161
-:CCCc1cc2OCOc2cc1COCCOCCOCCCC                                                                  :     16.8874:     27.4600:     25.2110:      2.2490:      5.1749:     YES     : 164
-:CC(C)Oc1cccc(c1)NC(=O)c2ccccc2C                                                               :     18.2721:     27.9100:     27.7906:      0.1194:      1.1259:     YES     : 165
-:O=C(OCC)NCCOc1ccc(cc1)Oc2ccccc2                                                               :     19.2244:     29.5700:     29.5647:      0.0053:      2.1190:     YES     : 169
-:Clc1ccc(cc1)N(C(C)C)C(=O)CSP(=S)(OC)OC                                                        :     18.9862:     30.6800:     29.1209:      1.5591:      1.1562:     YES     : 171
-:CN(c1ccccc1)C(=O)COc2nc3ccccc3s2                                                              :     18.6863:     31.2900:     28.5621:      2.7279:      7.1341:     NO      : 172
-:Clc1ccc(cc1)Oc2ccc(c(Cl)c2)C4(Cn3ncnc3)OCC(C)O4                                               :     17.3016:     35.4000:     25.9827:      9.4173:     15.1912:     NO      : 178
-:O=C4C=1CCCCC=1C(=O)N4c2cc3c(cc2F)OCC(=O)N3CC#C                                                :     18.0869:     35.5000:     27.4455:      8.0545:     17.2741:     NO      : 179
-:O=C(OCCCCC)COc1cc(c(F)cc1Cl)N3C(=O)C=2CCCCC=2C3=O                                             :     23.4033:     36.3400:     37.3495:     -1.0095:     10.2642:     NO      : 180
-:CN(C)P(F)(=O)N(C)C                                                                            :      6.5828:      5.6200:      6.0145:     -0.3945:      3.0848:     YES     : 181
-:Clc1ccc(C[C@@H](Cl)C(=O)OC)cc1                                                                :     11.6046:     13.5700:     15.3696:     -1.7996:      0.0789:     YES     : 187
-:CNC(=O)N(C)c1nc2ccccc2s1                                                                      :     13.7014:     16.3400:     19.2759:     -2.9359:      6.0951:     NO      : 193
-:Clc2ccc(Cl)cc2c1ccc(Cl)cc1                                                                    :     13.6369:     18.1900:     19.1556:     -0.9656:      0.0789:     YES     : 200
-:Clc2ccc(Cl)cc2c1cc(Cl)ccc1Cl                                                                  :     14.4367:     19.4800:     20.6456:     -1.1656:      0.0862:     YES     : 207
-:O=C1NCCN1C(=O)NCC(C)C                                                                         :     14.4580:     19.2400:     20.6852:     -1.4452:      3.1423:     YES     : 208
-:O=S(C)(=O)c1cc(c(c(c1)[N+]([O-])=O)N(CCC)CCC)[N+]([O-])=O                                     :     19.0740:     30.9200:     29.2844:      1.6356:      2.1758:     YES     : 210
-:Clc1cccc(c1Cl)c2cncc2C#N                                                                      :     19.2729:     32.3700:     29.6550:      2.7150:      1.1433:     YES     : 212
-:Cc1cc(OP(=S)(OCC)OCC)nc(n1)N(C)C                                                              :     14.5146:     20.5900:     20.7908:     -0.2008:      1.1676:     YES     : 215
-:CCOP(=S)(OCC)SCS(=O)(=O)CC                                                                    :     15.9080:     23.1500:     23.3866:     -0.2366:      2.1075:     YES     : 227
-:FC(F)(F)c1cccc(c1)N2CC(CCl)C(Cl)C2=O                                                          :     14.5053:     24.3100:     20.7734:      3.5366:      5.1843:     YES     : 231
-:ClC(Cl)C(c1ccc(CC)cc1)c2ccc(cc2)CC                                                            :     16.8346:     24.8100:     25.1127:     -0.3027:      0.1289:     YES     : 233
-:O=S(=O)(CCSP(=S)(OCC)OCC)CC                                                                   :     15.6839:     26.1600:     22.9689:      3.1911:      2.1196:     YES     : 238
-:Cc1cc(ccc1S(=O)C)OP(=S)(OC)OC                                                                 :     17.7562:     28.0600:     26.8295:      1.2305:      2.1218:     YES     : 245
-:O=C(O)COc1nc(F)c(Cl)c(N)c1Cl                                                                  :     18.5331:     28.4500:     28.2768:      0.1732:      1.1347:     YES     : 247
-:O=C1C(=NN=C(C)N1N)c2ccccc2                                                                    :     18.0534:     28.6300:     27.3832:      1.2468:      1.1991:     YES     : 248
-:Clc2c(C(=O)NCc1ccc(cc1)C(C)(C)C)n(C)nc2CC                                                     :     18.1621:     29.3200:     27.5857:      1.7343:      2.1970:     YES     : 251
-:[O-][N+](=O)c1cc2c(c(c1C)[N+]([O-])=O)C(C)(C)CC2(C)C                                          :     14.1260:     19.4600:     20.0667:     -0.6067:      1.1728:     YES     : 253
-:ClCC(=O)N(CC=C)CC=C                                                                           :      8.8671:      8.7800:     10.2700:     -1.4900:      1.0970:     YES     : 259
-:ClC(Cl)(Cl)c1nc(OCC)sn1                                                                       :     10.6492:     10.4200:     13.5897:     -3.1697:      6.0937:     NO      : 260
-:CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n2cncn2                                                          :     17.0218:     22.2200:     25.4614:     -3.2414:      1.1575:     YES     : 272
-:CN(C)C(=O)SCCCCOc1ccccc1                                                                      :     17.1446:     23.7900:     25.6901:     -1.9001:      1.1017:     YES     : 276
-:CC(C)(C)c1ccc(OCC(C)OS(=O)OCCCl)cc1                                                           :     16.8491:     25.6000:     25.1396:      0.4604:      6.1259:     NO      : 279
-:Clc1ccc(cc1)C(C(Cl)Cl)c2ccc(Cl)cc2                                                            :     16.9325:     26.5900:     25.2951:      1.2949:      0.1156:     YES     : 282
-:CSc1ccc(OP(=S)(OCC)SCCC)cc1                                                                   :     16.8107:     26.8700:     25.0682:      1.8018:      3.1155:     YES     : 283
-:Clc1ccc(c(Cl)c1)[C@]3(Cn2ncnc2)OC[C@@H](CC)O3                                                 :     13.6304:     26.8100:     19.1436:      7.6664:      7.1735:     NO      : 284
-:O=S(C)c1ccc(OP(=S)(OCC)OCC)cc1                                                                :     16.9486:     27.9400:     25.3250:      2.6150:      1.1211:     YES     : 286
-:CCCN(CCC)C(=O)SCC                                                                             :      8.6727:      8.5400:      9.9078:     -1.3678:      1.0855:     YES     : 295
-:N#Cc1c(Cl)cccc1Cl                                                                             :     11.1322:      9.7500:     14.4897:     -4.7397:      1.0784:     YES     : 296
-:Clc1cc(NC(=O)N(C)OC)ccc1Br                                                                    :     15.8935:     24.3700:     23.3594:      1.0106:      3.0873:     YES     : 314
-:Clc2ccccc2C(c1ccc(Cl)cc1)C(Cl)(Cl)Cl                                                          :     17.4690:     25.5600:     26.2944:     -0.7344:      0.1205:     YES     : 317
-:CCOP(=S)(OCC)Oc1ncn(n1)c2ccccc2                                                               :     17.7765:     28.2300:     26.8673:      1.3627:      1.1709:     YES     : 319
-:S=P(OCC)(Oc1ccc(cc1)[N+]([O-])=O)c2ccccc2                                                     :     18.6736:     30.0600:     28.5386:      1.5214:      0.1509:     YES     : 322
-:CN(C)C2=NC(=O)N(C1CCCCC1)C(=O)N2C                                                             :     17.4044:     30.1400:     26.1740:      3.9660:      3.1949:     YES     : 323
-:c1cc(ccc1)c2ccccc2                                                                            :     10.0593:      9.0000:     12.4910:     -3.4910:      0.0636:     YES     : 325
-:Cl[C@@H]1[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@H](Cl)[C@@H]1Cl                                       :     14.3533:     17.4800:     20.4903:     -3.0103:      2.1167:     YES     : 327
-:ClC2=C(Cl)C3(Cl)C1C=CC(Cl)C1C2(Cl)C3(Cl)Cl                                                    :     15.0309:     18.4900:     21.7526:     -3.2626:      3.2501:     YES     : 330
-:COP(=S)(OC)SCC(=O)N(C)C=O                                                                     :     14.1965:     21.4200:     20.1982:      1.2218:      0.1173:     YES     : 332
-:Cc2ccc(/N=C/N(C)/C=N/c1ccc(C)cc1C)c(C)c2                                                      :     15.3753:     30.2900:     22.3941:      7.8959:     14.2493:     NO      : 341
-:CCC\C(=N\OCC)C=1C(=O)CC(CC=1O)C2CCCSC2                                                        :     20.8107:     33.0500:     32.5198:      0.5302:      9.2436:     NO      : 343
-:Clc1c(OC)c(Cl)c(Cl)c(Cl)c1Cl                                                                  :     11.3365:     15.1900:     14.8701:      0.3199:      0.0777:     YES     : 345
-:n1c3ccccc3nc1c2ccco2                                                                          :     12.0975:     22.1000:     16.2878:      5.8122:      9.0917:     NO      : 357
-:O=C(c1ccc(Br)cc1)c2ccc(Br)cc2                                                                 :     12.9976:     25.3000:     17.9646:      7.3354:     12.0772:     NO      : 359
-:CC1CS\C(=N/P(=O)(OCC)OCC)S1                                                                   :     14.7523:     25.2900:     21.2335:      4.0565:     10.1443:     NO      : 360
-:Cc1cc(ccc1S(=O)(C)=O)OP(=S)(OC)OC                                                             :     18.4349:     28.5500:     28.0938:      0.4562:      2.1322:     YES     : 365
-:BrC2CC(Cn1cncn1)(OC2)c3ccc(Cl)cc3Cl                                                           :     17.2664:     29.9000:     25.9170:      3.9830:      7.1904:     NO      : 367
#:Clc1nc(NCC)nc(NCC)n1                                                                          :     12.7678:     17.8500:     17.5365:      0.3135:      2.1167:     YES     : 2
#:COP(=S)(NCC)OC(\C)=C/C(=O)OC(C)C                                                              :     15.7280:     17.9700:     23.0511:     -5.0811:      2.2758:     YES     : 3
#:Clc1cc(Cl)ccc1OP(=S)(OCC)OCC                                                                  :     15.3056:     18.8000:     22.2643:     -3.4643:      2.1012:     YES     : 4
#:Clc2nc(NC1CC1)nc(NC(C)C)n2                                                                    :     15.3417:     20.1800:     22.3316:     -2.1516:      2.1845:     YES     : 6
#:O=C2c1ccccc1C(=O)c3ccccc23                                                                    :     11.7276:     21.4900:     15.5987:      5.8913:      2.1167:     YES     : 10
#:ClC(Cl)C(=O)N(CC=C)CC=C                                                                       :     11.2010:      9.7400:     14.6178:     -4.8778:      0.1127:     YES     : 13
#:CSc1nc(NC(C)C)nc(NC(C)C)n1                                                                    :     13.8688:     20.1300:     19.5876:      0.5424:      3.1516:     YES     : 19
#:CCSCSP(=S)(OCC)OCC                                                                            :     11.0653:     15.4600:     14.3649:      1.0951:      2.0858:     YES     : 21
#:Nc1nc(NC(C)C)nc(Cl)n1                                                                         :     11.2503:     16.7600:     14.7096:      2.0504:      0.1445:     YES     : 23
#:ClC2=C(Cl)[C@]3(Cl)[C@H]1C[C@@H](Cl)[C@H](Cl)[C@H]1[C@@]2(Cl)C3(Cl)Cl                         :     15.5995:     23.2900:     22.8119:      0.4781:      5.2580:     YES     : 30
#:O=C(OCC)C(SP(=S)(OC)OC)c1ccccc1                                                               :     15.2325:     23.3000:     22.1280:      1.1720:      1.1277:     YES     : 31
#:Clc1cc(Cl)ccc1OP(=S)(OCC)SCCC                                                                 :     17.3876:     24.0400:     26.1428:     -2.1028:      2.1141:     YES     : 33
#:Clc1cc(cc(Cl)c1)N2C(=O)C3(C)CC3(C)C2=O                                                        :     16.3889:     24.3600:     24.2823:      0.0777:      2.2164:     YES     : 36
#:O=C1SC(=NN1CSP(=S)(OC)OC)OC                                                                   :     14.8458:     24.4900:     21.4077:      3.0823:      4.1662:     YES     : 37
#:Clc2cc(Cl)ccc2Oc1ccc(OC(C)C(=O)OC)cc1                                                         :     19.7087:     28.0800:     30.4668:     -2.3868:      0.1597:     YES     : 43
#:Cl\C(Cl)=C/[C@@H]3[C@@H](C(=O)OCc2cccc(Oc1ccccc1)c2)C3(C)C                                    :     18.4096:     31.6800:     28.0467:      3.6333:      4.3273:     YES     : 54
#:Cl\C=C(\Cl)CSC(=O)N(C(C)C)C(C)C                                                               :     11.5756:     15.2900:     15.3156:     -0.0256:      4.2235:     YES     : 64
#:Clc1cc(NC(=O)OC(C)C)ccc1                                                                      :     13.7651:     15.4900:     19.3945:     -3.9045:      0.0868:     YES     : 66
#:CC(C)(C)SCSP(=S)(OCC)OCC                                                                      :     11.4448:     16.8300:     15.0720:      1.7580:      1.1134:     YES     : 69
#:Clc1nc(NC(C)C)nc(NC(C)C)n1                                                                    :     14.4229:     17.6700:     20.6199:     -2.9499:      0.1544:     YES     : 71
#:S=P(Oc1ccc(cc1)C#N)(OC)OC                                                                     :     13.6032:     18.7300:     19.0928:     -0.3628:      0.1819:     YES     : 74
#:Clc1cc(Cl)c(Cl)nc1OP(=S)(OC)OC                                                                :     15.1788:     19.3800:     22.0281:     -2.6481:      2.1292:     YES     : 75
#:ClCC(=O)N(CCOC)c1c(C)cccc1C                                                                   :     14.2122:     19.8000:     20.2273:     -0.4273:      1.0945:     YES     : 77
#:ClCC(=O)N(COC)c1c(cccc1CC)CC                                                                  :     14.3381:     20.0300:     20.4619:     -0.4319:      1.1121:     YES     : 78
#:CCCOP(=S)(OP(=S)(OCCC)OCCC)OCCC                                                               :     16.2118:     20.6200:     23.9525:     -3.3325:      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                :     13.3623:     21.6300:     18.6440:      2.9860:     13.2527:     NO      : 83
#:Clc1cc(ccc1OP(=O)(NC)OC)C(C)(C)C                                                              :     16.9699:     22.9300:     25.3647:     -2.4347:      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                          :     15.9652:     23.5500:     23.4930:      0.0570:      5.2599:     YES     : 91
#:O=P(OC)(OC)OC(\C)=C\C(=O)OC(C)c1ccccc1                                                        :     21.8625:     23.9400:     34.4792:    -10.5392:      2.2712:     YES     : 94
#:Clc1cc(C(=C\Cl)\OP(=O)(OOC)OOC)c(Cl)cc1Cl                                                     :     19.1399:     24.3600:     29.4073:     -5.0473:     10.1982:     NO      : 96
#:OC(CCCC)(Cn1cncn1)c2ccc(Cl)cc2Cl                                                              :     17.5729:     24.9200:     26.4880:     -1.5680:      0.1971:     YES     : 100
#:O[C@H]([C@H](Cc1ccc(Cl)cc1)n2cncn2)C(C)(C)C                                                   :     12.4497:     25.2100:     16.9440:      8.2660:      2.1761:     YES     : 102
#:OC(c1ccc(Cl)cc1)(c2ccc(Cl)cc2)C(=O)OC(C)C                                                     :     16.5480:     25.8500:     24.5788:      1.2712:      0.1433:     YES     : 105
#:Clc1ccc(cc1Cl)N(C(=O)c2ccccc2)[C@@H](C)C(=O)OCC                                               :     21.3421:     29.4000:     33.5097:     -4.1097:      0.1919:     YES     : 118
#:COP(=S)(OC)O\C=C(/C)C(=O)OC                                                                   :      9.7351:     11.8600:     11.8869:     -0.0269:      4.1923:     YES     : 129
#:Cl/C(Cl)=C(/Cl)CSC(=O)N(C(C)C)C(C)C                                                           :     12.9429:     17.1200:     17.8627:     -0.7427:      8.2045:     NO      : 135
#:CSc1nc(NCC)nc(NC(C)C)n1                                                                       :     12.9614:     20.1100:     17.8972:      2.2128:      4.1285:     YES     : 143
#:O=[N+]([O-])c1ccc(cc1Cl)OP(=S)(OC)OC                                                          :     17.8665:     22.8600:     27.0350:     -4.1750:      1.1142:     YES     : 153
#:O=C2CC(OC(=O)C1C(/C=C(\C)C)C1(C)C)C(C)=C2CC#C                                                 :     17.5604:     23.1100:     26.4648:     -3.3548:      7.3309:     NO      : 154
#:CCOP(=S)(OCC)SCC(=O)N(C)C(=O)OCC                                                              :     16.0513:     23.4600:     23.6535:     -0.1935:      0.1460:     YES     : 156
#:FC(F)C(F)(F)OCC(Cn1cncn1)c2ccc(Cl)cc2Cl                                                       :     11.8610:     23.3500:     15.8473:      7.5027:      3.2526:     YES     : 157
#:Clc2cccc(F)c2CN(CC)c1c(cc(cc1[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O                               :     18.7057:     24.1000:     28.5983:     -4.4983:      1.2565:     YES     : 158
#:CC(C)(C)C(O)C(Oc1ccc(Cl)cc1)n2cncn2                                                           :     18.8561:     24.2200:     28.8786:     -4.6586:      1.1668:     YES     : 159
#:C[Si](Cn1cncn1)(c2ccc(F)cc2)c3ccc(F)cc3                                                       :     18.2129:     26.1900:     27.6803:     -1.4903:      1.2373:     YES     : 163
#:CC(C)(C)c1ccc(cc1)CCOc3ncnc2ccccc23                                                           :     18.9134:     28.9700:     28.9853:     -0.0153:      7.1418:     NO      : 167
#:CC(C)(C)N2N=CC(SCc1ccc(cc1)C(C)(C)C)=C(Cl)C2=O                                                :     19.9774:     31.8600:     30.9674:      0.8926:      4.2283:     YES     : 174
#:Clc2cc(ccc2Oc1cc(C(=O)OCC(=O)OCC)c(cc1)[N+]([O-])=O)C(F)(F)F                                  :     19.8817:     32.0100:     30.7892:      1.2208:      0.2619:     YES     : 175
#:CC(C)COP(=O)(OCC(C)C)OCC(C)C                                                                  :      8.6071:     11.6500:      9.7856:      1.8644:      0.1211:     YES     : 184
#:Nc1c(Cl)c(C)cc(Cl)c1Cl                                                                        :     11.7375:     14.2200:     15.6173:     -1.3973:      0.0725:     YES     : 189
#:COc1nc(NCC)nc(NCC)n1                                                                          :     14.0252:     16.6900:     19.8790:     -3.1890:      3.1179:     YES     : 194
#:COc1nc(NCC)nc(NC(C)C)n1                                                                       :     14.7729:     16.7000:     21.2719:     -4.5719:      2.1324:     YES     : 195
#:Clc1nc(NCC)nc(n1)N(CC)CC                                                                      :     13.8925:     17.5300:     19.6318:     -2.1018:      2.1340:     YES     : 197
#:O=[N+]([O-])c1cc(cc(c1)C(=O)OC(C)C)C(=O)OC(C)C                                                :     15.3572:     21.6900:     22.3604:     -0.6704:      1.1551:     YES     : 219
#:CC(C)NP(=O)(OCC)Oc1ccccc1C(=O)OC(C)C                                                          :     16.5388:     22.0400:     24.5616:     -2.5216:      3.1324:     YES     : 221
#:Clc1cc(ccc1OP(=S)(OC)OC)[N+]([O-])=O                                                          :     16.4344:     22.4400:     24.3671:     -1.9271:      2.1148:     YES     : 224
#:S=P(N)(Oc1ccccc1C(=O)OC(C)C)OC                                                                :     16.3476:     22.8700:     24.2055:     -1.3355:      1.1308:     YES     : 226
#:Clc1cc(Cl)ccc1C(/OP(=O)(OCC)OCC)=C\Br                                                         :     18.7570:     24.6200:     28.6939:     -4.0739:      7.1736:     NO      : 232
#:OC(Cn1cncn1)(c2ccccc2F)c3ccc(F)cc3                                                            :     18.9037:     25.3100:     28.9671:     -3.6571:      3.2104:     YES     : 236
#:O=C(OCc2cc(Cc1ccccc1)oc2)[C@@H]3[C@H](/C=C(\C)C)C3(C)C                                        :     13.1298:     27.2600:     18.2110:      9.0490:     12.3132:     NO      : 241
#:O=C(OCC#C)[C@@H](C)Oc1ccc(cc1)Oc2ncc(Cl)cc2F                                                  :     15.9692:     27.7400:     23.5004:      4.2396:      4.1895:     YES     : 244
#:[O-][N+](=O)c1ccc(OP(=O)(OC)OC)cc1                                                            :     15.4643:     19.8300:     22.5598:     -2.7298:      0.1052:     YES     : 256
#:COc1nc(NCC)nc(N[C@H](C)CC)n1                                                                  :     16.7772:     18.3600:     25.0056:     -6.6456:      2.1458:     YES     : 263
#:O=C(Oc1cc(C)c(c(C)c1)N(C)C)NC                                                                 :     14.6426:     18.8300:     21.0291:     -2.1991:      1.1033:     YES     : 264
#:Cc1cc(ccc1SC)OP(=S)(OC)OC                                                                     :     13.8125:     21.5300:     19.4827:      2.0473:      1.1134:     YES     : 270
#:[O-][N+](=O)c1ccc(OP(=O)(OCC)OCC)cc1                                                          :     16.2821:     21.5700:     24.0833:     -2.5133:      0.1106:     YES     : 271
#:S=P(Oc1ccc(cc1)[N+]([O-])=O)(OCC)OCC                                                          :     15.5092:     22.3200:     22.6436:     -0.3236:      0.1253:     YES     : 273
#:CCN(CC)C(=O)C(C)Oc2cccc1ccccc12                                                               :     15.9972:     24.8400:     23.5526:      1.2874:      2.1236:     YES     : 277
#:CCCCN(CCCC)SN(C)C(=O)Oc1cccc2CC(C)(C)Oc12                                                     :     20.6694:     28.7000:     32.2565:     -3.5565:      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~~:     15.0323:     28.7200:     21.7551:      6.9649:     24.3049:     NO      : 288
#:CCOP(=S)(OCC)OC=1C=CC(=O)N(N=1)c2ccccc2                                                       :     18.0798:     30.1700:     27.4323:      2.7377:      5.1994:     YES     : 291
#:O=P(OC)(OC)OC(/C)=C/C(=O)OC                                                                   :     13.6014:     11.2300:     19.0894:     -7.8594:      3.2539:     YES     : 297
#:CCCSP(=O)(SCCC)OCC                                                                            :     11.5557:     14.4000:     15.2785:     -0.8785:      0.0980:     YES     : 299
#:CSc1nc(NCC)nc(NC(C)(C)C)n1                                                                    :     14.4135:     20.6100:     20.6024:      0.0076:      4.1427:     YES     : 306
#:Clc2cc(OP(=S)(OC)c1ccccc1)c(Cl)cc2Br                                                          :     18.7728:     30.1900:     28.7233:      1.4667:      3.1290:     YES     : 321
#:CCOP(=S)(OCC)SCN1N=Nc2ccccc2C1=O                                                              :     18.8778:     32.0100:     28.9189:      3.0911:      4.2137:     YES     : 324
#:O=C1C(=NN=C(SC)N1N)C(C)(C)C                                                                   :     16.3402:     20.3300:     24.1917:     -3.8617:      1.2138:     YES     : 331
#:O=C2CC(OC(=O)[C@@H]1[C@@H](/C=C(\C)C)C1(C)C)C(C)=C2CC=C                                       :     15.6520:     22.2900:     22.9095:     -0.6195:      6.3287:     NO      : 333
#:Clc2ccccc2/C(=C(/Cl)Cl)c1ccc(Cl)cc1                                                           :     18.9135:     22.6400:     28.9855:     -6.3455:      7.1619:     NO      : 334
#:OC(c1ccc(Cl)cc1)(c2ccc(Cl)cc2)C(=O)OCC                                                        :     15.6926:     25.9000:     22.9851:      2.9149:      0.1276:     YES     : 336
#:OC(\C(=C/c1ccc(Cl)cc1Cl)n2cncn2)C(C)(C)C                                                      :     18.0992:     27.0300:     27.4685:     -0.4385:      5.2777:     YES     : 338
#:COc1c(cc(c(C)c1[N+]([O-])=O)[N+]([O-])=O)C(C)(C)C                                             :     17.4822:     18.6200:     26.3191:     -7.6991:      1.1411:     YES     : 349
#:CCCN(CCC)C(=O)SCc1ccccc1                                                                      :     11.5328:     19.5100:     15.2359:      4.2741:      2.0967:     YES     : 350
#:Clc1ccc(NC(=O)C(C)(C)CCC)cc1                                                                  :     16.3680:     20.0200:     24.2435:     -4.2235:      0.1076:     YES     : 352
#:ClC2=C(Cl)[C@@]3(Cl)C1C(C(Cl)OC1Cl)[C@]2(Cl)C3(Cl)Cl                                          :     18.8801:     20.5500:     28.9232:     -8.3732:      5.2585:     YES     : 353
#:Clc1cc(OP(=S)(CC)OCC)c(Cl)cc1Cl                                                               :     16.6863:     21.1000:     24.8364:     -3.7364:      0.1149:     YES     : 354
#:Clc1c(C(=O)OC)c(Cl)c(Cl)c(C(=O)OC)c1Cl                                                        :     15.8906:     21.2500:     23.3541:     -2.1041:      0.1202:     YES     : 355
#:ClC2=C(Cl)[C@@]3(Cl)[C@@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H]1[C@]2(Cl)C3(Cl)Cl                :     18.5708:     23.6200:     28.3469:     -4.7269:      6.2694:     NO      : 358
#:Clc2cc(c1cc(Cl)c(Cl)cc1Cl)c(Cl)cc2Cl                                                          :     17.2174:     25.6400:     25.8257:     -0.1857:      0.1241:     YES     : 361
#:OC(C(Cc1ccc(Cl)cc1Cl)n2cncn2)C(C)(C)C                                                         :     12.9091:     25.9500:     17.7998:      8.1502:      1.2045:     YES     : 362
#:O=P(Oc1ccccc1)(Oc2ccccc2)Oc3ccccc3                                                            :     17.9978:     28.6500:     27.2795:      1.3705:      3.1517:     YES     : 366
