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=  -6.04358 c1=   1.40649
InvTraining set: c0= -11.77312 c1=   1.73497
Calibration set: c0=   3.19060 c1=   0.94271

Slope and intesept calculated with training set give the model:

Endpoint =  -6.0435794 ( 0.1955896) +    1.4064900 ( 0.0090460) * 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          =    0.4953
r02         =    0.4348
rr02        =    0.3836
(r2-r02)/r2 =    0.1221 should be < 0.1 [1]
(r2-rr02)/r2=    0.2255 should be < 0.1 [1]
k           =    0.9912 should be 0.85 <  k < 1.15 [1]
kk          =    0.9806 should be 0.85 < kk < 1.15 [1]
Rm2(test)   =    0.3735 should be > 0.5 [2]

n           =      90
r2          =    0.4953
r02         =    0.3836
rr02        =    0.4348
(r2-r02)/r2 =    0.2255 should be < 0.1 [1]
(r2-rr02)/r2=    0.1221 should be < 0.1 [1]
k           =    0.9806 should be 0.85 <  k < 1.15 [1]
kk          =    0.9912 should be 0.85 < kk < 1.15 [1]
R*m2(test)  =    0.3298 should be > 0.5 [2]

Average Rm2 = 0.3516 should be larger 0.5 [3]
Delta Rm2 = 0.0437 should be lower 0.2 [3]
$$$
        :  n :  R2   :  CCC  :  IIC  :  CII  :  Q2   : 5-fold:  Q2F1 :  Q2F2 :  Q2F3 : <Rm2> :  RMSE  :    MAE :  F     
       A:  92: 0.7941: 0.8853: 0.7164: 0.8575: 0.7836: 0.7799:       :       :       :       :    3.17:    2.29:      347
       P:  87: 0.8117: 0.8489: 0.7171: 0.8671: 0.8034: 0.8018:       :       :       :       :    3.37:    2.61:      367
       C:  90: 0.4953: 0.7029: 0.5644: 0.7569: 0.4721: 0.4603: 0.3856: 0.3752: 0.6991: 0.3516:    3.84:    3.03:       86

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                                                                 :     17.7928:     17.9200:     18.9819:     -1.0619:      1.1620:     YES     : 1
+:Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@@H]1Cl                                        :     19.9176:     20.3100:     21.9704:     -1.6604:      2.1186:     YES     : 7
+:CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC                                                              :     15.8065:     21.5400:     16.1882:      5.3518:      1.1484:     YES     : 11
+:CCOP(=S)(OCC)SCCl                                                                             :     12.1943:     10.5300:     11.1075:     -0.5775:      1.0755:     YES     : 14
+:c1ccccc1Nc2ccccc2                                                                             :     14.8915:     14.5500:     14.9011:     -0.3511:      2.0711:     YES     : 17
+:[O-][N+](=O)c1cc(cc([N+]([O-])=O)c1N(CC(=C)C)CC)C(F)(F)F                                      :     15.7036:     15.0000:     16.0434:     -1.0434:      2.2272:     YES     : 20
+:Clc2ccccc2CN1OCC(C)(C)C1=O                                                                    :     17.2222:     17.0000:     18.1793:     -1.1793:      3.1435:     YES     : 24
+:Cc1cc(OP(=S)(OCC)OCC)nc(n1)C(C)C                                                              :     17.3409:     17.1400:     18.3463:     -1.2063:      0.1736:     YES     : 25
+:Clc1ccc(NC(=O)N(C)OC)cc1Cl                                                                    :     21.6865:     22.4400:     24.4583:     -2.0183:      0.0945:     YES     : 27
+:O=C2OC(=NN2c1cc(OC(C)C)c(Cl)cc1Cl)C(C)(C)C                                                    :     24.3568:     25.0600:     28.2140:     -3.1540:      4.2022:     YES     : 38
+:O=C(Nc1ccccc1)c2ccccc2I                                                                       :     18.5216:     29.1400:     20.0069:      9.1331:      4.0944:     YES     : 46
+:OC(Cn1cncn1)(CCc2ccc(Cl)cc2)C(C)(C)C                                                          :     25.2154:     29.5100:     29.4217:      0.0883:      1.1944:     YES     : 49
+:CC=1OCCS(=O)(=O)C=1C(=O)Nc2ccccc2                                                             :     24.3041:     31.0000:     28.1398:      2.8602:      4.1655:     YES     : 52
+:Cl\C(Cl)=C/C3C(C(=O)OC(C#N)c2cccc(Oc1ccccc1)c2)C3(C)C                                         :     23.3665:     33.1900:     26.8211:      6.3689:      3.4220:     YES     : 55
+:CC(C)CN(CC(C)C)C(=O)SCC                                                                       :     13.0938:      9.4900:     12.3728:     -2.8828:      0.1186:     YES     : 57
+:ClC(Cl)(Cl)c1cccc(Cl)n1                                                                       :     13.6420:     10.8900:     13.1437:     -2.2537:      0.0862:     YES     : 59
+:Clc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl                                                                  :     15.5044:     14.6900:     15.7631:     -1.0731:      0.0616:     YES     : 62
+:S=P(SC1OCCOC1SP(=S)(OCC)OCC)(OCC)OCC                                                          :     21.4385:     17.5100:     24.1095:     -6.5995:      6.1954:     NO      : 70
+:Clc1cc(cc(Cl)c1N)[N+]([O-])=O                                                                 :     17.4297:     17.8900:     18.4711:     -0.5811:      1.0938:     YES     : 72
+:CC(C)OC(=O)\C=C(/C)\C=C\C[C@@H](C)CCCC(C)(C)OC                                                :     24.0745:     21.7100:     27.8169:     -6.1069:      5.3764:     YES     : 85
+:CN(C)S(=O)(=O)N(SC(Cl)(Cl)F)c1ccccc1                                                          :     22.7986:     21.6800:     26.0224:     -4.3424:      4.1274:     YES     : 87
+:CS(=O)(=O)Oc1cc2c(cc1)OC(OCC)C2(C)C                                                           :     20.6462:     21.8400:     22.9951:     -1.1551:      2.1570:     YES     : 88
+:Clc2cc(Cl)ccc2Oc1ccc(cc1)[N+]([O-])=O                                                         :     23.0362:     26.1200:     26.3566:     -0.2366:      0.1188:     YES     : 106
+:CSc1cc(Cl)c(cc1Cl)OP(=O)(OCC)OCC                                                              :     21.4256:     26.5200:     24.0914:      2.4286:      4.1064:     YES     : 108
+:Fc1ccc(cc1Cl)N(C(=O)c2ccccc2)[C@@H](C)C(=O)OC(C)C                                             :     23.6136:     26.7000:     27.1687:     -0.4687:      2.2015:     YES     : 110
+:Clc1ccc(SCSP(=S)(OCC)OCC)cc1                                                                  :     22.7219:     27.1900:     25.9145:      1.2755:      2.1083:     YES     : 112
+:O=S(=O)(Cc1ccc(Cl)cc1)c2ccc(Cl)cc2                                                            :     24.7477:     28.8800:     28.7638:      0.1162:      2.1088:     YES     : 115
+:CCOP(=S)(OCC)SCN1c2ccc(Cl)cc2OC1=O                                                            :     26.0377:     31.2200:     30.5782:      0.6418:      2.1969:     YES     : 120
+:OC(c1ccccc1Cl)(c2cncnc2)c3ccc(Cl)cc3                                                          :     26.2519:     31.6500:     30.8795:      0.7705:      0.1793:     YES     : 122
+:O=C(N(CCOc1c(Cl)cc(Cl)cc1Cl)C(C)C)n2ccnc2                                                     :     27.6364:     33.0700:     32.8268:      0.2432:      1.1863:     YES     : 123
+:CCOP(=S)(OCC)Oc1ccc2c(c1)OC(=O)C(Cl)=C2C                                                      :     27.3398:     33.2200:     32.4096:      0.8104:      0.2008:     YES     : 124
+:COP(=O)(OC)O\C=C(\Cl)Cl                                                                       :     11.6513:      7.8000:     10.3439:     -2.5439:      4.1607:     YES     : 126
+:O=C(SCCC)N(CCC)CCC                                                                            :     13.9381:      9.8200:     13.5602:     -3.7402:      0.0960:     YES     : 127
+:Nc1cc(Cl)cc(Cl)c1                                                                             :     13.8508:     11.2000:     13.4374:     -2.2374:      0.0540:     YES     : 128
+:Oc2ccccc2c1ccccc1                                                                             :     14.7546:     12.4700:     14.7086:     -2.2386:      0.0644:     YES     : 130
+:O=C1NC(=O)[C@@H]2CC=CC[C@H]12                                                                 :     15.0869:     13.3900:     15.1760:     -1.7860:      3.1411:     YES     : 131
+:O=C(Oc1ccccc1C(C)CC)NC                                                                        :     15.6893:     14.6000:     16.0232:     -1.4232:      0.0834:     YES     : 132
+:Cc2cc(C)nc(Nc1ccccc1)n2                                                                       :     18.4678:     17.2800:     19.9312:     -2.6512:      2.1292:     YES     : 136
+:CC(C)OP(=O)(SCc1ccccc1)OC(C)C                                                                 :     19.5281:     18.4400:     21.4225:     -2.9825:      1.1223:     YES     : 137
+:Cl[C@@H]1[C@H](Cl)[C@H](Cl)[C@H](Cl)[C@@H](Cl)[C@H]1Cl                                        :     19.9176:     20.7800:     21.9704:     -1.1904:      2.1186:     YES     : 146
+:Clc2ccc(OS(=O)(=O)c1ccccc1)cc2                                                                :     23.5708:     22.5400:     27.1085:     -4.5685:      4.0980:     YES     : 151
+:Fc3ccc(NC(=O)c2cccnc2Oc1cccc(c1)C(F)(F)F)c(F)c3                                               :     22.9315:     28.4500:     26.2093:      2.2407:      2.2908:     YES     : 166
+:CCC\C(=N\OCC)C1=C(O)CC(CC(C)SCC)CC1=O                                                         :     26.4361:     29.6300:     31.1385:     -1.5085:      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                           :     27.0787:     33.3500:     32.0423:      1.3077:      3.4167:     YES     : 177
+:O=S(CCSP(=S)(OCC)OCC)CC                                                                       :     14.6036:      8.4100:     14.4962:     -6.0862:      1.1106:     YES     : 182
+:Clc1cc(Cl)c(Cl)c(Cl)c1Cl                                                                      :     14.6902:     11.1100:     14.6181:     -3.5081:      0.0535:     YES     : 183
+:Cc1cc(OC(=O)NC)cc(C)c1Br                                                                      :     14.6947:     13.2500:     14.6244:     -1.3744:      3.0849:     YES     : 186
+:S=P(Oc1cnccn1)(OCC)OCC                                                                        :     15.6012:     14.0400:     15.8994:     -1.8594:      0.1431:     YES     : 188
+:COP1(=S)Oc2ccccc2CO1                                                                          :     12.6514:     16.1400:     11.7505:      4.3895:      6.0907:     NO      : 192
+:CN(C)C(=O)NC1CCCCCCC1                                                                         :     15.5611:     17.9500:     15.8430:      2.1070:      1.1247:     YES     : 198
+:Nc1nc(NC(C)CC)nc(Cl)n1                                                                        :     18.1878:     18.3200:     19.5374:     -1.2174:      0.1537:     YES     : 201
+:Clc1c(N)cc(Cl)c(Cl)c1Cl                                                                       :     18.3580:     18.5500:     19.7768:     -1.2268:      0.0629:     YES     : 202
+:Cc1cc(ccc1S(=O)(C)=O)OP(=O)(NC(C)C)OCC                                                        :     26.8821:     31.3400:     31.7659:     -0.4259:      2.1610:     YES     : 211
+:Clc4ccc(N1C(=O)c3cc(F)ccc3N=C1n2cncn2)c(Cl)c4                                                 :     24.0303:     32.6200:     27.7547:      4.8653:     13.2652:     NO      : 213
+:Clc3ccc(CCC(Cn1cncn1)(C#N)c2ccccc2)cc3                                                        :     28.1994:     34.0200:     33.6187:      0.4013:      1.2802:     YES     : 214
+:Oc1ccc(CC(C)NC)cc1                                                                            :     18.2700:     21.0100:     19.6531:      1.3569:      0.0633:     YES     : 216
+:CC(C)(C)C1=NN=C(SC)N(/N=C/C(C)C)C1=O                                                          :     24.4982:     21.0600:     28.4129:     -7.3529:      5.3065:     YES     : 217
+:Cc3cc(C)nn3c1nc2ccccc2n1                                                                      :     14.6747:     21.7300:     14.5963:      7.1337:      8.1217:     NO      : 220
+:Clc1cc(C)c(OCC(=O)OCCOCCCC)cc1                                                                :     20.5287:     22.6100:     22.8298:     -0.2198:      0.1304:     YES     : 225
+:OC(C)(c1ccc(Cl)cc1)c2ccc(Cl)cc2                                                               :     19.2728:     23.2900:     21.0635:      2.2265:      0.0985:     YES     : 228
+:CCCCSP(=O)(SCCCC)SCCCC                                                                        :     20.9111:     24.0800:     23.3677:      0.7123:      0.1372:     YES     : 230
+:CCOP(=S)(OCC)N2C(=O)c1ccccc1C2=O                                                              :     19.6616:     24.8200:     21.6102:      3.2098:      1.1538:     YES     : 234
+:Clc1ccc(cc1)C2SC(=O)N(C2C)C(=O)NC3CCCCC3                                                      :     25.0414:     26.4800:     29.1769:     -2.6969:      5.2001:     YES     : 239
+:Clc2ccc(c1cc(Cl)c(Cl)cc1Cl)c(Cl)c2Cl                                                          :     22.4119:     26.8400:     25.4786:      1.3614:      0.1249:     YES     : 240
+:FC(F)(F)c1cc(ccc1)C(c2ccccc2)(c3ccccc3)n4cncn4                                                :     26.9944:     28.3900:     31.9238:     -3.5338:     11.2539:     NO      : 246
+:Clc1c(cc(Cl)c(Cl)c1Cl)c2cc(Cl)c(Cl)cc2Cl                                                      :     25.6483:     29.0500:     30.0305:     -0.9805:      0.1391:     YES     : 249
+:O=C1C=3CCCC=3NC(=O)N1C2CCCCC2                                                                 :     19.9097:     29.7000:     21.9591:      7.7409:      8.2112:     NO      : 252
+:O=[N+]([O-])c1c(C)c(C)c(C)c(c1C(C)(C)C)[N+]([O-])=O                                           :     19.7235:     20.4000:     21.6973:     -1.2973:      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                        :     10.8419:     19.6700:      9.2055:     10.4645:     16.2394:     NO      : 265
+:O=C1N(C(=O)OC1(C)C=C)c2cc(Cl)cc(Cl)c2                                                         :     19.6514:     20.2900:     21.5959:     -1.3059:      0.1905:     YES     : 267
+:Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@@H](Cl)[C@@H](Cl)[C@H]1Cl                                       :     18.4273:     21.1600:     19.8743:      1.2857:      2.1167:     YES     : 269
+:[O-][N+](=O)c1c(C)c(C)cc([N+]([O-])=O)c1NC(CC)CC                                              :     20.7640:     22.5900:     23.1607:     -0.5707:      1.1358:     YES     : 274
+:O=C(Nc1ccccc1)C=2SCCOC=2C                                                                     :     20.6210:     26.2300:     22.9596:      3.2704:      7.1200:     NO      : 281
+:COP(=S)(OC)SCN2C(=O)c1ccccc1C2=O                                                              :     20.9111:     30.4600:     23.3677:      7.0923:      1.1600:     YES     : 292
+:O=C(OCC)c1cn2nc(cc2nc1C)OP(=S)(OCC)OCC                                                        :     24.8347:     31.6000:     28.8862:      2.7138:      1.2004:     YES     : 293
+:ClC1=C(OP(=O)(OC)OC)[C@H]2CC=C[C@@H]12                                                        :     15.2764:     13.7800:     15.4425:     -1.6625:      2.1828:     YES     : 298
+:CCCN(CC1CC1)c2c(cc(cc2[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O                                      :     17.3589:     17.3600:     18.3715:     -1.0115:      2.2696:     YES     : 303
+:Clc1ccc(NC(=O)CC)cc1Cl                                                                        :     20.3102:     22.6800:     22.5225:      0.1575:      0.0756:     YES     : 310
+:ClCC(=O)N(COCCCC)c1c(cccc1CC)CC                                                               :     20.9851:     23.8200:     23.4718:      0.3482:      1.1322:     YES     : 313
+:Clc2ccccc2C(C(Cl)Cl)c1ccc(Cl)cc1                                                              :     21.5924:     24.9400:     24.3259:      0.6141:      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              :     21.2450:     25.1500:     23.8374:      1.3126:     17.2547:     NO      : 316
+:Fc1ccc(cc1Cl)N(C(=O)c2ccccc2)[C@@H](C)C(=O)OC                                                 :     22.4246:     25.9000:     25.4964:      0.4036:      2.1844:     YES     : 318
+:S=P(OCC)(Oc1ccc(C#N)cc1)c2ccccc2                                                              :     24.5305:     28.4300:     28.4583:     -0.0283:      0.2021:     YES     : 320
+:O=C(SCC)N1CCCCCC1                                                                             :     13.7654:     11.9200:     13.3173:     -1.3973:      0.1385:     YES     : 326
+:[O-][N+](=O)c1ccc(cc1)Oc2ccc(cc2[N+]([O-])=O)C(F)(F)F                                         :     22.7136:     26.5900:     25.9029:      0.6871:      0.2005:     YES     : 337
+:N#Cc3cncc3c1cccc2OC(F)(F)Oc12                                                                 :     23.2525:     28.9300:     26.6609:      2.2691:      7.2196:     NO      : 340
+:Clc1ccc(cc1)[C@H](C(C)C)C(=O)O[C@H](C#N)c3cccc(Oc2ccccc2)c3                                   :     28.0278:     34.6500:     33.3772:      1.2728:      1.3044:     YES     : 344
+:CC(C)(C)C(=O)N(Cc1ccccc1)C(C)C                                                                :     16.2850:     15.3000:     16.8611:     -1.5611:      0.1271:     YES     : 346
+:Clc2cc(Cl)ccc2c1ccc(Cl)cc1                                                                    :     18.1998:     18.1500:     19.5542:     -1.4042:      0.0789:     YES     : 348
+:Cc1csc(C)c1N(C(C)COC)C(=O)CCl                                                                 :     16.1711:     19.5500:     16.7009:      2.8491:      7.1344:     NO      : 351
+:O=P(N(C)C)(N(C)C)n1nc(nc1N)c2ccccc2                                                           :     23.0872:     27.0200:     26.4284:      0.5916:      4.2134:     YES     : 363
+:Cc1cc(ccc1S(=O)C)OP(=O)(NC(C)C)OCC                                                            :     25.5991:     31.0300:     29.9614:      1.0686:      2.1505:     YES     : 368
-:CC(C)OC(=O)Nc1ccccc1                                                                          :     14.6348:     11.3600:     14.5401:     -3.1801:      1.0830:     YES     : 15
-:CCN(C(=O)SCC)C1CCCCC1                                                                         :     15.8028:     13.5600:     16.1829:     -2.6229:      1.1227:     YES     : 16
-:CCOP(=S)(OCC)Oc1cnc2ccccc2n1                                                                  :     20.5871:     23.1000:     22.9120:      0.1880:      1.1271:     YES     : 29
-:S=P(SCSP(=S)(OCC)OCC)(OCC)OCC                                                                 :     20.0037:     26.6900:     22.0914:      4.5986:      2.1483:     YES     : 41
-:COc1ccc(cc1)C(c2ccc(OC)cc2)C(Cl)(Cl)Cl                                                        :     24.0381:     29.3800:     27.7657:      1.6143:      1.1460:     YES     : 48
-:FC(F)(F)c1cc(ccc1)N2N=CC(NC)=C(Cl)C2=O                                                        :     18.8707:     29.9900:     20.4979:      9.4921:      6.2099:     NO      : 50
-:O=C(SCCC)N(CCCC)CC                                                                            :     13.9381:     10.1800:     13.5602:     -3.3802:      0.0960:     YES     : 58
-:COc1cc(Cl)c(cc1Cl)OC                                                                          :     15.2853:     11.8500:     15.4550:     -3.6050:      2.0584:     YES     : 60
-:Clc1c([N+]([O-])=O)c(Cl)c(Cl)cc1Cl                                                            :     15.6261:     13.5400:     15.9344:     -2.3944:      0.0740:     YES     : 61
-:[O-][N+](=O)c1cc(cc([N+]([O-])=O)c1N(CCC)CCC)C(F)(F)F                                         :     17.1288:     15.2300:     18.0479:     -2.8179:      1.2172:     YES     : 65
-:CCOP(=S)(OCC)OP(=S)(OCC)OCC                                                                   :     17.7280:     15.5500:     18.8907:     -3.3407:      0.1324:     YES     : 67
-:CSc1nc(NC)nc(NC(C)C)n1                                                                        :     17.8216:     19.6400:     19.0223:      0.6177:      3.1276:     YES     : 76
-:CCN(CC)c1nc(C)cc(OP(=S)(OC)OC)n1                                                              :     19.6861:     20.3000:     21.6447:     -1.3447:      1.1631:     YES     : 79
-:OC(c1ccc(Cl)cc1)(c2ccc(Cl)cc2)C(Cl)(Cl)Cl                                                     :     20.9691:     21.3300:     23.4493:     -2.1193:      0.1287:     YES     : 82
-:CCN(CC)c1nc(C)cc(OP(=S)(OCC)OCC)n1                                                            :     19.5387:     21.5900:     21.4374:      0.1526:      1.1685:     YES     : 84
-:CN(C)S(=O)(=O)N(SC(Cl)(Cl)F)c1ccc(C)cc1                                                       :     24.7157:     23.4500:     28.7188:     -5.2688:      4.1371:     YES     : 92
-:CC1(OC(=O)N(C1=O)c2cc(Cl)cc(Cl)c2)C(=O)OCC                                                    :     20.9670:     23.8300:     23.4463:      0.3837:      0.1887:     YES     : 93
-:Clc1cc(I)c(Cl)cc1OP(=S)(OC)OC                                                                 :     18.9818:     24.3300:     20.6542:      3.6758:      8.0962:     NO      : 95
-:Brc1cc(Cl)c(OP(=O)(OCC)SCCC)cc1                                                               :     20.9074:     24.6500:     23.3624:      1.2876:      3.1109:     YES     : 97
-:CC(C)(C)/N=C2\SCN(c1ccccc1)C(=O)N2C(C)C                                                       :     21.6680:     24.8700:     24.4323:      0.4377:     10.2014:     NO      : 99
-:Clc1ccc(cc1)S(=O)(=O)Oc2ccc(Cl)cc2                                                            :     25.5807:     25.0500:     29.9354:     -4.8854:      3.1088:     YES     : 101
-:CSc1nc(NCCCOC)nc(NC(C)C)n1                                                                    :     21.2171:     25.6300:     23.7981:      1.8319:      4.1609:     YES     : 103
-:Clc1cc(OCCOC(=O)C(C)(Cl)Cl)c(Cl)cc1Cl                                                         :     22.3106:     25.6800:     25.3361:      0.3439:      0.1333:     YES     : 104
-:Clc1ccc(cc1)C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl                                                        :     22.8251:     27.2200:     26.0597:      1.1603:      0.1288:     YES     : 111
-:O=P(Sc1ccccc1)(Sc2ccccc2)OCC                                                                  :     20.5458:     27.9400:     22.8539:      5.0861:      9.0987:     NO      : 114
-:ClC2=C(Cl)[C@]3(Cl)C1COS(=O)(=O)OCC1[C@@]2(Cl)C3(Cl)Cl                                        :     23.9089:     29.0500:     27.5841:      1.4659:      9.2586:     NO      : 116
-:OC(c1ccc(Br)cc1)(c2ccc(Br)cc2)C(=O)OC(C)C                                                     :     19.1795:     29.3000:     20.9322:      8.3678:     12.1342:     NO      : 117
-:COP(=S)(OC)SCN1N=Nc2ccccc2C1=O                                                                :     24.0912:     31.4100:     27.8404:      3.5696:      4.2063:     YES     : 121
-:[O-][N+](=O)c1cc(cc([N+]([O-])=O)c1N(CCCC)CC)C(F)(F)F                                         :     15.9100:     15.2300:     16.3337:     -1.1037:      2.2084:     YES     : 133
-:CC(C)n1nc(OP(=S)(OCC)OCC)nc1Cl                                                                :     16.7608:     18.5400:     17.5303:      1.0097:      1.1630:     YES     : 138
-:C[C@@H]2CN(CC(C)Cc1ccc(cc1)C(C)(C)C)C[C@H](C)O2                                               :     18.8098:     19.2200:     20.4122:     -1.1922:      3.1830:     YES     : 139
-:ClCC(=O)N(CCOCCC)c1c(cccc1CC)CC                                                               :     19.6786:     24.6700:     21.6342:      3.0358:      1.1262:     YES     : 160
-:O=C(OC)\C(=N\OC)c2ccccc2COc1ccccc1C                                                           :     24.4323:     25.0400:     28.3201:     -3.2801:      7.1859:     NO      : 161
-:CCCc1cc2OCOc2cc1COCCOCCOCCCC                                                                  :     22.5634:     27.4600:     25.6916:      1.7684:      5.1749:     YES     : 164
-:CC(C)Oc1cccc(c1)NC(=O)c2ccccc2C                                                               :     23.3332:     27.9100:     26.7744:      1.1356:      1.1259:     YES     : 165
-:O=C(OCC)NCCOc1ccc(cc1)Oc2ccccc2                                                               :     24.4938:     29.5700:     28.4067:      1.1633:      2.1190:     YES     : 169
-:Clc1ccc(cc1)N(C(C)C)C(=O)CSP(=S)(OC)OC                                                        :     24.2876:     30.6800:     28.1167:      2.5633:      1.1562:     YES     : 171
-:CN(c1ccccc1)C(=O)COc2nc3ccccc3s2                                                              :     25.5291:     31.2900:     29.8628:      1.4272:      7.1341:     NO      : 172
-:Clc1ccc(cc1)Oc2ccc(c(Cl)c2)C4(Cn3ncnc3)OCC(C)O4                                               :     23.6231:     35.4000:     27.1821:      8.2179:     15.1912:     NO      : 178
-:O=C4C=1CCCCC=1C(=O)N4c2cc3c(cc2F)OCC(=O)N3CC#C                                                :     23.1889:     35.5000:     26.5714:      8.9286:     17.2741:     NO      : 179
-:O=C(OCCCCC)COc1cc(c(F)cc1Cl)N3C(=O)C=2CCCCC=2C3=O                                             :     25.6335:     36.3400:     30.0097:      6.3303:     10.2642:     NO      : 180
-:CN(C)P(F)(=O)N(C)C                                                                            :      9.7474:      5.6200:      7.6661:     -2.0461:      3.0848:     YES     : 181
-:Clc1ccc(C[C@@H](Cl)C(=O)OC)cc1                                                                :     15.7578:     13.5700:     16.1197:     -2.5497:      0.0789:     YES     : 187
-:CNC(=O)N(C)c1nc2ccccc2s1                                                                      :     17.8970:     16.3400:     19.1284:     -2.7884:      6.0951:     NO      : 193
-:Clc2ccc(Cl)cc2c1ccc(Cl)cc1                                                                    :     18.1998:     18.1900:     19.5542:     -1.3642:      0.0789:     YES     : 200
-:Clc2ccc(Cl)cc2c1cc(Cl)ccc1Cl                                                                  :     18.8368:     19.4800:     20.4502:     -0.9702:      0.0862:     YES     : 207
-:O=C1NCCN1C(=O)NCC(C)C                                                                         :     18.9994:     19.2400:     20.6788:     -1.4388:      3.1423:     YES     : 208
-:O=S(C)(=O)c1cc(c(c(c1)[N+]([O-])=O)N(CCC)CCC)[N+]([O-])=O                                     :     24.3800:     30.9200:     28.2466:      2.6734:      2.1758:     YES     : 210
-:Clc1cccc(c1Cl)c2cncc2C#N                                                                      :     25.1104:     32.3700:     29.2739:      3.0961:      1.1433:     YES     : 212
-:Cc1cc(OP(=S)(OCC)OCC)nc(n1)N(C)C                                                              :     18.9316:     20.5900:     20.5835:      0.0065:      1.1676:     YES     : 215
-:CCOP(=S)(OCC)SCS(=O)(=O)CC                                                                    :     20.4028:     23.1500:     22.6528:      0.4972:      2.1075:     YES     : 227
-:FC(F)(F)c1cccc(c1)N2CC(CCl)C(Cl)C2=O                                                          :     16.6815:     24.3100:     17.4188:      6.8912:      5.1843:     YES     : 231
-:ClC(Cl)C(c1ccc(CC)cc1)c2ccc(cc2)CC                                                            :     21.7678:     24.8100:     24.5725:      0.2375:      0.1289:     YES     : 233
-:O=S(=O)(CCSP(=S)(OCC)OCC)CC                                                                   :     20.8780:     26.1600:     23.3212:      2.8388:      2.1196:     YES     : 238
-:Cc1cc(ccc1S(=O)C)OP(=S)(OC)OC                                                                 :     22.5976:     28.0600:     25.7397:      2.3203:      2.1218:     YES     : 245
-:O=C(O)COc1nc(F)c(Cl)c(N)c1Cl                                                                  :     23.6168:     28.4500:     27.1733:      1.2767:      1.1347:     YES     : 247
-:O=C1C(=NN=C(C)N1N)c2ccccc2                                                                    :     23.5573:     28.6300:     27.0895:      1.5405:      1.1991:     YES     : 248
-:Clc2c(C(=O)NCc1ccc(cc1)C(C)(C)C)n(C)nc2CC                                                     :     23.3532:     29.3200:     26.8024:      2.5176:      2.1970:     YES     : 251
-:[O-][N+](=O)c1cc2c(c(c1C)[N+]([O-])=O)C(C)(C)CC2(C)C                                          :     18.5434:     19.4600:     20.0375:     -0.5775:      1.1728:     YES     : 253
-:ClCC(=O)N(CC=C)CC=C                                                                           :     11.6544:      8.7800:     10.3482:     -1.5682:      1.0970:     YES     : 259
-:ClC(Cl)(Cl)c1nc(OCC)sn1                                                                       :     14.2990:     10.4200:     14.0679:     -3.6479:      6.0937:     NO      : 260
-:CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n2cncn2                                                          :     21.4452:     22.2200:     24.1188:     -1.8988:      1.1575:     YES     : 272
-:CN(C)C(=O)SCCCCOc1ccccc1                                                                      :     21.9069:     23.7900:     24.7682:     -0.9782:      1.1017:     YES     : 276
-:CC(C)(C)c1ccc(OCC(C)OS(=O)OCCCl)cc1                                                           :     22.7853:     25.6000:     26.0037:     -0.4037:      6.1259:     NO      : 279
-:Clc1ccc(cc1)C(C(Cl)Cl)c2ccc(Cl)cc2                                                            :     21.8283:     26.5900:     24.6577:      1.9323:      0.1156:     YES     : 282
-:CSc1ccc(OP(=S)(OCC)SCCC)cc1                                                                   :     21.9767:     26.8700:     24.8664:      2.0036:      3.1155:     YES     : 283
-:Clc1ccc(c(Cl)c1)[C@]3(Cn2ncnc2)OC[C@@H](CC)O3                                                 :     18.8816:     26.8100:     20.5132:      6.2968:      7.1735:     NO      : 284
-:O=S(C)c1ccc(OP(=S)(OCC)OCC)cc1                                                                :     22.2080:     27.9400:     25.1917:      2.7483:      1.1211:     YES     : 286
-:CCCN(CCC)C(=O)SCC                                                                             :     12.1221:      8.5400:     11.0060:     -2.4660:      1.0855:     YES     : 295
-:N#Cc1c(Cl)cccc1Cl                                                                             :     13.4060:      9.7500:     12.8119:     -3.0619:      1.0784:     YES     : 296
-:Clc1cc(NC(=O)N(C)OC)ccc1Br                                                                    :     21.0495:     24.3700:     23.5623:      0.8077:      3.0873:     YES     : 314
-:Clc2ccccc2C(c1ccc(Cl)cc1)C(Cl)(Cl)Cl                                                          :     22.5511:     25.5600:     25.6744:     -0.1144:      0.1205:     YES     : 317
-:CCOP(=S)(OCC)Oc1ncn(n1)c2ccccc2                                                               :     23.0148:     28.2300:     26.3266:      1.9034:      1.1709:     YES     : 319
-:S=P(OCC)(Oc1ccc(cc1)[N+]([O-])=O)c2ccccc2                                                     :     24.0281:     30.0600:     27.7517:      2.3083:      0.1509:     YES     : 322
-:CN(C)C2=NC(=O)N(C1CCCCC1)C(=O)N2C                                                             :     21.1718:     30.1400:     23.7344:      6.4056:      3.1949:     YES     : 323
-:c1cc(ccc1)c2ccccc2                                                                            :     13.5823:      9.0000:     13.0598:     -4.0598:      0.0636:     YES     : 325
-:Cl[C@@H]1[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@H](Cl)[C@@H]1Cl                                       :     18.4273:     17.4800:     19.8743:     -2.3943:      2.1167:     YES     : 327
-:ClC2=C(Cl)C3(Cl)C1C=CC(Cl)C1C2(Cl)C3(Cl)Cl                                                    :     17.3912:     18.4900:     18.4170:      0.0730:      3.2501:     YES     : 330
-:COP(=S)(OC)SCC(=O)N(C)C=O                                                                     :     18.3924:     21.4200:     19.8251:      1.5949:      0.1173:     YES     : 332
-:Cc2ccc(/N=C/N(C)/C=N/c1ccc(C)cc1C)c(C)c2                                                      :     26.1260:     30.2900:     30.7024:     -0.4124:     14.2493:     NO      : 341
-:CCC\C(=N\OCC)C=1C(=O)CC(CC=1O)C2CCCSC2                                                        :     24.5801:     33.0500:     28.5281:      4.5219:      9.2436:     NO      : 343
-:Clc1c(OC)c(Cl)c(Cl)c(Cl)c1Cl                                                                  :     15.8143:     15.1900:     16.1991:     -1.0091:      0.0777:     YES     : 345
-:n1c3ccccc3nc1c2ccco2                                                                          :     16.8132:     22.1000:     17.6040:      4.4960:      9.0917:     NO      : 357
-:O=C(c1ccc(Br)cc1)c2ccc(Br)cc2                                                                 :     18.8215:     25.3000:     20.4287:      4.8713:     12.0772:     NO      : 359
-:CC1CS\C(=N/P(=O)(OCC)OCC)S1                                                                   :     20.4972:     25.2900:     22.7855:      2.5045:     10.1443:     NO      : 360
-:Cc1cc(ccc1S(=O)(C)=O)OP(=S)(OC)OC                                                             :     23.8805:     28.5500:     27.5442:      1.0058:      2.1322:     YES     : 365
-:BrC2CC(Cn1cncn1)(OC2)c3ccc(Cl)cc3Cl                                                           :     21.6364:     29.9000:     24.3878:      5.5122:      7.1904:     NO      : 367
#:Clc1nc(NCC)nc(NCC)n1                                                                          :     15.4116:     17.8500:     15.6327:      2.2173:      2.1167:     YES     : 2
#:COP(=S)(NCC)OC(\C)=C/C(=O)OC(C)C                                                              :     18.5281:     17.9700:     20.0159:     -2.0459:      2.2758:     YES     : 3
#:Clc1cc(Cl)ccc1OP(=S)(OCC)OCC                                                                  :     19.6324:     18.8000:     21.5692:     -2.7692:      2.1012:     YES     : 4
#:Clc2nc(NC1CC1)nc(NC(C)C)n2                                                                    :     18.8435:     20.1800:     20.4596:     -0.2796:      2.1845:     YES     : 6
#:O=C2c1ccccc1C(=O)c3ccccc23                                                                    :     16.5464:     21.4900:     17.2288:      4.2612:      2.1167:     YES     : 10
#:ClC(Cl)C(=O)N(CC=C)CC=C                                                                       :     14.3269:      9.7400:     14.1071:     -4.3671:      0.1127:     YES     : 13
#:CSc1nc(NC(C)C)nc(NC(C)C)n1                                                                    :     18.5019:     20.1300:     19.9792:      0.1508:      3.1516:     YES     : 19
#:CCSCSP(=S)(OCC)OCC                                                                            :     12.0644:     15.4600:     10.9249:      4.5351:      2.0858:     YES     : 21
#:Nc1nc(NC(C)C)nc(Cl)n1                                                                         :     15.6847:     16.7600:     16.0168:      0.7432:      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                         :     21.9760:     23.2900:     24.8655:     -1.5755:      5.2580:     YES     : 30
#:O=C(OCC)C(SP(=S)(OC)OC)c1ccccc1                                                               :     20.7160:     23.3000:     23.0933:      0.2067:      1.1277:     YES     : 31
#:Clc1cc(Cl)ccc1OP(=S)(OCC)SCCC                                                                 :     22.0905:     24.0400:     25.0265:     -0.9865:      2.1141:     YES     : 33
#:Clc1cc(cc(Cl)c1)N2C(=O)C3(C)CC3(C)C2=O                                                        :     16.2910:     24.3600:     16.8695:      7.4905:      2.2164:     YES     : 36
#:O=C1SC(=NN1CSP(=S)(OC)OC)OC                                                                   :     19.5587:     24.4900:     21.4655:      3.0245:      4.1662:     YES     : 37
#:Clc2cc(Cl)ccc2Oc1ccc(OC(C)C(=O)OC)cc1                                                         :     26.6428:     28.0800:     31.4292:     -3.3492:      0.1597:     YES     : 43
#:Cl\C(Cl)=C/[C@@H]3[C@@H](C(=O)OCc2cccc(Oc1ccccc1)c2)C3(C)C                                    :     19.3241:     31.6800:     21.1356:     10.5444:      4.3273:     YES     : 54
#:Cl\C=C(\Cl)CSC(=O)N(C(C)C)C(C)C                                                               :     15.8022:     15.2900:     16.1820:     -0.8920:      4.2235:     YES     : 64
#:Clc1cc(NC(=O)OC(C)C)ccc1                                                                      :     18.3645:     15.4900:     19.7859:     -4.2959:      0.0868:     YES     : 66
#:CC(C)(C)SCSP(=S)(OCC)OCC                                                                      :     14.0797:     16.8300:     13.7594:      3.0706:      1.1134:     YES     : 69
#:Clc1nc(NC(C)C)nc(NC(C)C)n1                                                                    :     19.0831:     17.6700:     20.7966:     -3.1266:      0.1544:     YES     : 71
#:S=P(Oc1ccc(cc1)C#N)(OC)OC                                                                     :     18.6077:     18.7300:     20.1280:     -1.3980:      0.1819:     YES     : 74
#:Clc1cc(Cl)c(Cl)nc1OP(=S)(OC)OC                                                                :     20.6945:     19.3800:     23.0631:     -3.6831:      2.1292:     YES     : 75
#:ClCC(=O)N(CCOC)c1c(C)cccc1C                                                                   :     17.8944:     19.8000:     19.1247:      0.6753:      1.0945:     YES     : 77
#:ClCC(=O)N(COC)c1c(cccc1CC)CC                                                                  :     18.5931:     20.0300:     20.1074:     -0.0774:      1.1121:     YES     : 78
#:CCCOP(=S)(OP(=S)(OCCC)OCCC)OCCC                                                               :     22.6595:     20.6200:     25.8267:     -5.2067:      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                :     23.3981:     21.6300:     26.8656:     -5.2356:     13.2527:     NO      : 83
#:Clc1cc(ccc1OP(=O)(NC)OC)C(C)(C)C                                                              :     23.1966:     22.9300:     26.5823:     -3.6523:      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                          :     23.4664:     23.5500:     26.9616:     -3.4116:      5.2599:     YES     : 91
#:O=P(OC)(OC)OC(\C)=C\C(=O)OC(C)c1ccccc1                                                        :     27.1627:     23.9400:     32.1605:     -8.2205:      2.2712:     YES     : 94
#:Clc1cc(C(=C\Cl)\OP(=O)(OOC)OOC)c(Cl)cc1Cl                                                     :     24.9373:     24.3600:     29.0305:     -4.6705:     10.1982:     NO      : 96
#:OC(CCCC)(Cn1cncn1)c2ccc(Cl)cc2Cl                                                              :     25.6319:     24.9200:     30.0074:     -5.0874:      0.1971:     YES     : 100
#:O[C@H]([C@H](Cc1ccc(Cl)cc1)n2cncn2)C(C)(C)C                                                   :     17.1888:     25.2100:     18.1323:      7.0777:      2.1761:     YES     : 102
#:OC(c1ccc(Cl)cc1)(c2ccc(Cl)cc2)C(=O)OC(C)C                                                     :     21.2597:     25.8500:     23.8580:      1.9920:      0.1433:     YES     : 105
#:Clc1ccc(cc1Cl)N(C(=O)c2ccccc2)[C@@H](C)C(=O)OCC                                               :     27.2503:     29.4000:     32.2837:     -2.8837:      0.1919:     YES     : 118
#:COP(=S)(OC)O\C=C(/C)C(=O)OC                                                                   :     13.9005:     11.8600:     13.5073:     -1.6473:      4.1923:     YES     : 129
#:Cl/C(Cl)=C(/Cl)CSC(=O)N(C(C)C)C(C)C                                                           :     15.4685:     17.1200:     15.7127:      1.4073:      8.2045:     NO      : 135
#:CSc1nc(NCC)nc(NC(C)C)n1                                                                       :     16.8908:     20.1100:     17.7132:      2.3968:      4.1285:     YES     : 143
#:O=[N+]([O-])c1ccc(cc1Cl)OP(=S)(OC)OC                                                          :     21.4648:     22.8600:     24.1465:     -1.2865:      1.1142:     YES     : 153
#:O=C2CC(OC(=O)C1C(/C=C(\C)C)C1(C)C)C(C)=C2CC#C                                                 :     18.5580:     23.1100:     20.0581:      3.0519:      7.3309:     NO      : 154
#:CCOP(=S)(OCC)SCC(=O)N(C)C(=O)OCC                                                              :     19.1010:     23.4600:     20.8218:      2.6382:      0.1460:     YES     : 156
#:FC(F)C(F)(F)OCC(Cn1cncn1)c2ccc(Cl)cc2Cl                                                       :     18.8270:     23.3500:     20.4364:      2.9136:      3.2526:     YES     : 157
#:Clc2cccc(F)c2CN(CC)c1c(cc(cc1[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O                               :     22.2107:     24.1000:     25.1955:     -1.0955:      1.2565:     YES     : 158
#:CC(C)(C)C(O)C(Oc1ccc(Cl)cc1)n2cncn2                                                           :     23.6844:     24.2200:     27.2683:     -3.0483:      1.1668:     YES     : 159
#:C[Si](Cn1cncn1)(c2ccc(F)cc2)c3ccc(F)cc3                                                       :     21.7646:     26.1900:     24.5682:      1.6218:      1.2373:     YES     : 163
#:CC(C)(C)c1ccc(cc1)CCOc3ncnc2ccccc23                                                           :     23.6528:     28.9700:     27.2239:      1.7461:      7.1418:     NO      : 167
#:CC(C)(C)N2N=CC(SCc1ccc(cc1)C(C)(C)C)=C(Cl)C2=O                                                :     21.2675:     31.8600:     23.8690:      7.9910:      4.2283:     YES     : 174
#:Clc2cc(ccc2Oc1cc(C(=O)OCC(=O)OCC)c(cc1)[N+]([O-])=O)C(F)(F)F                                  :     23.4525:     32.0100:     26.9421:      5.0679:      0.2619:     YES     : 175
#:CC(C)COP(=O)(OCC(C)C)OCC(C)C                                                                  :     13.3642:     11.6500:     12.7530:     -1.1030:      0.1211:     YES     : 184
#:Nc1c(Cl)c(C)cc(Cl)c1Cl                                                                        :     15.2735:     14.2200:     15.4385:     -1.2185:      0.0725:     YES     : 189
#:COc1nc(NCC)nc(NCC)n1                                                                          :     16.3146:     16.6900:     16.9028:     -0.2128:      3.1179:     YES     : 194
#:COc1nc(NCC)nc(NC(C)C)n1                                                                       :     18.3750:     16.7000:     19.8007:     -3.1007:      2.1324:     YES     : 195
#:Clc1nc(NCC)nc(n1)N(CC)CC                                                                      :     17.0629:     17.5300:     17.9552:     -0.4252:      2.1340:     YES     : 197
#:O=[N+]([O-])c1cc(cc(c1)C(=O)OC(C)C)C(=O)OC(C)C                                                :     19.1591:     21.6900:     20.9035:      0.7865:      1.1551:     YES     : 219
#:CC(C)NP(=O)(OCC)Oc1ccccc1C(=O)OC(C)C                                                          :     20.9469:     22.0400:     23.4180:     -1.3780:      3.1324:     YES     : 221
#:Clc1cc(ccc1OP(=S)(OC)OC)[N+]([O-])=O                                                          :     22.0445:     22.4400:     24.9618:     -2.5218:      2.1148:     YES     : 224
#:S=P(N)(Oc1ccccc1C(=O)OC(C)C)OC                                                                :     20.2019:     22.8700:     22.3703:      0.4997:      1.1308:     YES     : 226
#:Clc1cc(Cl)ccc1C(/OP(=O)(OCC)OCC)=C\Br                                                         :     23.3139:     24.6200:     26.7471:     -2.1271:      7.1736:     NO      : 232
#:OC(Cn1cncn1)(c2ccccc2F)c3ccc(F)cc3                                                            :     22.9741:     25.3100:     26.2693:     -0.9593:      3.2104:     YES     : 236
#:O=C(OCc2cc(Cc1ccccc1)oc2)[C@@H]3[C@H](/C=C(\C)C)C3(C)C                                        :     15.9009:     27.2600:     16.3208:     10.9392:     12.3132:     NO      : 241
#:O=C(OCC#C)[C@@H](C)Oc1ccc(cc1)Oc2ncc(Cl)cc2F                                                  :     21.5968:     27.7400:     24.3320:      3.4080:      4.1895:     YES     : 244
#:[O-][N+](=O)c1ccc(OP(=O)(OC)OC)cc1                                                            :     20.2633:     19.8300:     22.4565:     -2.6265:      0.1052:     YES     : 256
#:COc1nc(NCC)nc(N[C@H](C)CC)n1                                                                  :     21.2997:     18.3600:     23.9142:     -5.5542:      2.1458:     YES     : 263
#:O=C(Oc1cc(C)c(c(C)c1)N(C)C)NC                                                                 :     18.7315:     18.8300:     20.3021:     -1.4721:      1.1033:     YES     : 264
#:Cc1cc(ccc1SC)OP(=S)(OC)OC                                                                     :     16.1896:     21.5300:     16.7269:      4.8031:      1.1134:     YES     : 270
#:[O-][N+](=O)c1ccc(OP(=O)(OCC)OCC)cc1                                                          :     20.1160:     21.5700:     22.2493:     -0.6793:      0.1106:     YES     : 271
#:S=P(Oc1ccc(cc1)[N+]([O-])=O)(OCC)OCC                                                          :     19.1550:     22.3200:     20.8977:      1.4223:      0.1253:     YES     : 273
#:CCN(CC)C(=O)C(C)Oc2cccc1ccccc12                                                               :     19.4219:     24.8400:     21.2731:      3.5669:      2.1236:     YES     : 277
#:CCCCN(CCCC)SN(C)C(=O)Oc1cccc2CC(C)(C)Oc12                                                     :     27.1267:     28.7000:     32.1099:     -3.4099:      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~~:     29.3000:     28.7200:     35.1666:     -6.4466:     24.3049:     NO      : 288
#:CCOP(=S)(OCC)OC=1C=CC(=O)N(N=1)c2ccccc2                                                       :     24.9915:     30.1700:     29.1067:      1.0633:      5.1994:     YES     : 291
#:O=P(OC)(OC)OC(/C)=C/C(=O)OC                                                                   :     13.2188:     11.2300:     12.5485:     -1.3185:      3.2539:     YES     : 297
#:CCCSP(=O)(SCCC)OCC                                                                            :     14.7544:     14.4000:     14.7084:     -0.3084:      0.0980:     YES     : 299
#:CSc1nc(NCC)nc(NC(C)(C)C)n1                                                                    :     18.6515:     20.6100:     20.1896:      0.4204:      4.1427:     YES     : 306
#:Clc2cc(OP(=S)(OC)c1ccccc1)c(Cl)cc2Br                                                          :     25.0196:     30.1900:     29.1463:      1.0437:      3.1290:     YES     : 321
#:CCOP(=S)(OCC)SCN1N=Nc2ccccc2C1=O                                                              :     24.8301:     32.0100:     28.8797:      3.1303:      4.2137:     YES     : 324
#:O=C1C(=NN=C(SC)N1N)C(C)(C)C                                                                   :     21.4657:     20.3300:     24.1477:     -3.8177:      1.2138:     YES     : 331
#:O=C2CC(OC(=O)[C@@H]1[C@@H](/C=C(\C)C)C1(C)C)C(C)=C2CC=C                                       :     15.1275:     22.2900:     15.2330:      7.0570:      6.3287:     NO      : 333
#:Clc2ccccc2/C(=C(/Cl)Cl)c1ccc(Cl)cc1                                                           :     22.4161:     22.6400:     25.4844:     -2.8444:      7.1619:     NO      : 334
#:OC(c1ccc(Cl)cc1)(c2ccc(Cl)cc2)C(=O)OCC                                                        :     19.4614:     25.9000:     21.3287:      4.5713:      0.1276:     YES     : 336
#:OC(\C(=C/c1ccc(Cl)cc1Cl)n2cncn2)C(C)(C)C                                                      :     22.5022:     27.0300:     25.6056:      1.4244:      5.2777:     YES     : 338
#:COc1c(cc(c(C)c1[N+]([O-])=O)[N+]([O-])=O)C(C)(C)C                                             :     20.4542:     18.6200:     22.7250:     -4.1050:      1.1411:     YES     : 349
#:CCCN(CCC)C(=O)SCc1ccccc1                                                                      :     16.2440:     19.5100:     16.8034:      2.7066:      2.0967:     YES     : 350
#:Clc1ccc(NC(=O)C(C)(C)CCC)cc1                                                                  :     22.8434:     20.0200:     26.0855:     -6.0655:      0.1076:     YES     : 352
#:ClC2=C(Cl)[C@@]3(Cl)C1C(C(Cl)OC1Cl)[C@]2(Cl)C3(Cl)Cl                                          :     20.8635:     20.5500:     23.3007:     -2.7507:      5.2585:     YES     : 353
#:Clc1cc(OP(=S)(CC)OCC)c(Cl)cc1Cl                                                               :     22.0696:     21.1000:     24.9970:     -3.8970:      0.1149:     YES     : 354
#:Clc1c(C(=O)OC)c(Cl)c(Cl)c(C(=O)OC)c1Cl                                                        :     19.7960:     21.2500:     21.7992:     -0.5492:      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                :     25.4973:     23.6200:     29.8182:     -6.1982:      6.2694:     NO      : 358
#:Clc2cc(c1cc(Cl)c(Cl)cc1Cl)c(Cl)cc2Cl                                                          :     22.6159:     25.6400:     25.7655:     -0.1255:      0.1241:     YES     : 361
#:OC(C(Cc1ccc(Cl)cc1Cl)n2cncn2)C(C)(C)C                                                         :     17.8594:     25.9500:     19.0754:      6.8746:      1.2045:     YES     : 362
#:O=P(Oc1ccccc1)(Oc2ccccc2)Oc3ccccc3                                                            :     21.4869:     28.6500:     24.1775:      4.4725:      3.1517:     YES     : 366
