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=5
The number of active SMILES attributes (ASA) =151

CORRELATION BALANCE is used

Sk are used
SSk are used
SSSk are used




IMPORTANT: In the case of classic scheme W%=N101/Nall, otherwise W%=N111/Nall
Percent of ASA with presence in all sets (W%) =99

Defect of Split = 443.46

Intercept (c0) and slope (c1) calculated for each set individually:
Training set   : c0=  -2.28284 c1=   1.20926
InvTraining set: c0=  -3.48288 c1=   1.33623
Calibration set: c0=   7.54396 c1=   0.74892

Slope and intesept calculated with training set give the model:

Endpoint =  -2.2828360 ( 0.2824573) +    1.2092556 ( 0.0130393) * DCW(5,15)

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          =    0.4052
r02         =    0.3205
rr02        =    0.2269
(r2-r02)/r2 =    0.2091 should be < 0.1 [1]
(r2-rr02)/r2=    0.4401 should be < 0.1 [1]
k           =    0.9465 should be 0.85 <  k < 1.15 [1]
kk          =    1.0194 should be 0.85 < kk < 1.15 [1]
Rm2(test)   =    0.2872 should be > 0.5 [2]

n           =      90
r2          =    0.4052
r02         =    0.2269
rr02        =    0.3205
(r2-r02)/r2 =    0.4401 should be < 0.1 [1]
(r2-rr02)/r2=    0.2091 should be < 0.1 [1]
k           =    1.0194 should be 0.85 <  k < 1.15 [1]
kk          =    0.9465 should be 0.85 < kk < 1.15 [1]
R*m2(test)  =    0.2341 should be > 0.5 [2]

Average Rm2 = 0.2607 should be larger 0.5 [3]
Delta Rm2 = 0.0532 should be lower 0.2 [3]
$$$
        :  n :  R2   :  CCC  :  IIC  :  CII  :  Q2   : 5-fold:  Q2F1 :  Q2F2 :  Q2F3 : <Rm2> :  RMSE  :    MAE :  F     
       A:  92: 0.6828: 0.8115: 0.7251: 0.8325: 0.6617: 0.6594:       :       :       :       :    3.94:    3.00:      194
       P:  87: 0.6200: 0.7262: 0.4504: 0.7871: 0.6040: 0.5998:       :       :       :       :    4.53:    3.48:      139
       C:  90: 0.4052: 0.6263: 0.4393: 0.6922: 0.3759: 0.3617: 0.2322: 0.2192: 0.6240: 0.2607:    4.29:    3.27:       60

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 ] =      15.9167
 AD = Applicability domain

 :SMILES                                                                                        :   DCW(5,15):        Expr:        Calc:   Expr-Calc:DefectSMILES:     AD      : ID 
+:CCc1nc(OCC)cc(OP(=S)(OC)OC)n1                                                                 :     15.7063:     17.9200:     16.7101:      1.2099:      3.1499:     YES     : 1
+:Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@@H]1Cl                                        :     19.0943:     20.3100:     20.8071:     -0.4971:      4.1010:     YES     : 7
+:CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC                                                              :     20.2632:     21.5400:     22.2206:     -0.6806:      3.1419:     YES     : 11
+:CCOP(=S)(OCC)SCCl                                                                             :     15.1141:     10.5300:     15.9940:     -5.4640:      1.0755:     YES     : 14
+:c1ccccc1Nc2ccccc2                                                                             :     17.0609:     14.5500:     18.3482:     -3.7982:      3.0657:     YES     : 17
+:[O-][N+](=O)c1cc(cc([N+]([O-])=O)c1N(CC(=C)C)CC)C(F)(F)F                                      :     16.2465:     15.0000:     17.3633:     -2.3633:      5.2040:     YES     : 20
+:Clc2ccccc2CN1OCC(C)(C)C1=O                                                                    :     17.1894:     17.0000:     18.5035:     -1.5035:      7.1135:     YES     : 24
+:Cc1cc(OP(=S)(OCC)OCC)nc(n1)C(C)C                                                              :     17.4283:     17.1400:     18.7924:     -1.6524:      4.1514:     YES     : 25
+:Clc1ccc(NC(=O)N(C)OC)cc1Cl                                                                    :     22.1714:     22.4400:     24.5281:     -2.0881:      0.0945:     YES     : 27
+:O=C2OC(=NN2c1cc(OC(C)C)c(Cl)cc1Cl)C(C)(C)C                                                    :     22.5761:     25.0600:     25.0175:      0.0425:     12.1541:     YES     : 38
+:O=C(Nc1ccccc1)c2ccccc2I                                                                       :     20.8042:     29.1400:     22.8748:      6.2652:      5.0837:     YES     : 46
+:OC(Cn1cncn1)(CCc2ccc(Cl)cc2)C(C)(C)C                                                          :     18.2753:     29.5100:     19.8167:      9.6933:     11.1454:     YES     : 49
+:CC=1OCCS(=O)(=O)C=1C(=O)Nc2ccccc2                                                             :     25.1699:     31.0000:     28.1540:      2.8460:      9.1400:     YES     : 52
+:Cl\C(Cl)=C/C3C(C(=O)OC(C#N)c2cccc(Oc1ccccc1)c2)C3(C)C                                         :     25.7089:     33.1900:     28.8058:      4.3842:     23.2079:     NO      : 55
+:CC(C)CN(CC(C)C)C(=O)SCC                                                                       :     13.3873:      9.4900:     13.9058:     -4.4158:      1.1108:     YES     : 57
+:ClC(Cl)(Cl)c1cccc(Cl)n1                                                                       :     14.5635:     10.8900:     15.3282:     -4.4382:      3.0584:     YES     : 59
+:Clc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl                                                                  :     17.4826:     14.6900:     18.8580:     -4.1680:      0.0616:     YES     : 62
+:S=P(SC1OCCOC1SP(=S)(OCC)OCC)(OCC)OCC                                                          :     21.1963:     17.5100:     23.3489:     -5.8389:     14.1603:     YES     : 70
+:Clc1cc(cc(Cl)c1N)[N+]([O-])=O                                                                 :     16.8703:     17.8900:     18.1176:     -0.2276:      2.0827:     YES     : 72
+:CC(C)OC(=O)\C=C(/C)\C=C\C[C@@H](C)CCCC(C)(C)OC                                                :     11.1711:     21.7100:     11.2259:     10.4841:     25.1624:     NO      : 85
+:CN(C)S(=O)(=O)N(SC(Cl)(Cl)F)c1ccccc1                                                          :     20.8700:     21.6800:     22.9544:     -1.2744:      6.1169:     YES     : 87
+:CS(=O)(=O)Oc1cc2c(cc1)OC(OCC)C2(C)C                                                           :     21.0438:     21.8400:     23.1645:     -1.3245:      5.1411:     YES     : 88
+:Clc2cc(Cl)ccc2Oc1ccc(cc1)[N+]([O-])=O                                                         :     23.2036:     26.1200:     25.7762:      0.3438:      4.0869:     YES     : 106
+:CSc1cc(Cl)c(cc1Cl)OP(=O)(OCC)OCC                                                              :     22.7662:     26.5200:     25.2473:      1.2727:      4.1064:     YES     : 108
+:Fc1ccc(cc1Cl)N(C(=O)c2ccccc2)[C@@H](C)C(=O)OC(C)C                                             :     25.7785:     26.7000:     28.8899:     -2.1899:      5.1707:     YES     : 110
+:Clc1ccc(SCSP(=S)(OCC)OCC)cc1                                                                  :     22.8098:     27.1900:     25.3000:      1.8900:      5.0994:     YES     : 112
+:O=S(=O)(Cc1ccc(Cl)cc1)c2ccc(Cl)cc2                                                            :     26.7653:     28.8800:     30.0832:     -1.2032:      3.1015:     YES     : 115
+:CCOP(=S)(OCC)SCN1c2ccc(Cl)cc2OC1=O                                                            :     25.6723:     31.2200:     28.7615:      2.4585:      9.1421:     YES     : 120
+:OC(c1ccccc1Cl)(c2cncnc2)c3ccc(Cl)cc3                                                          :     25.1955:     31.6500:     28.1849:      3.4651:      5.1537:     YES     : 122
+:O=C(N(CCOc1c(Cl)cc(Cl)cc1Cl)C(C)C)n2ccnc2                                                     :     27.3783:     33.0700:     30.8246:      2.2454:      7.1474:     YES     : 123
+:CCOP(=S)(OCC)Oc1ccc2c(c1)OC(=O)C(Cl)=C2C                                                      :     27.9117:     33.2200:     31.4695:      1.7505:      5.1577:     YES     : 124
+:COP(=O)(OC)O\C=C(\Cl)Cl                                                                       :     10.2464:      7.8000:     10.1076:     -2.3076:     13.0745:     YES     : 126
+:O=C(SCCC)N(CCC)CCC                                                                            :     14.3646:      9.8200:     15.0876:     -5.2676:      0.0960:     YES     : 127
+:Nc1cc(Cl)cc(Cl)c1                                                                             :     13.7493:     11.2000:     14.3435:     -3.1435:      1.0433:     YES     : 128
+:Oc2ccccc2c1ccccc1                                                                             :     14.4776:     12.4700:     15.2243:     -2.7543:      2.0522:     YES     : 130
+:O=C1NC(=O)[C@@H]2CC=CC[C@H]12                                                                 :     16.3355:     13.3900:     17.4709:     -4.0809:      9.0964:     YES     : 131
+:O=C(Oc1ccccc1C(C)CC)NC                                                                        :     15.9514:     14.6000:     17.0065:     -2.4065:      0.0834:     YES     : 132
+:Cc2cc(C)nc(Nc1ccccc1)n2                                                                       :     18.7001:     17.2800:     20.3304:     -3.0504:      7.0923:     YES     : 136
+:CC(C)OP(=O)(SCc1ccccc1)OC(C)C                                                                 :     19.1507:     18.4400:     20.8752:     -2.4352:      3.1102:     YES     : 137
+:Cl[C@@H]1[C@H](Cl)[C@H](Cl)[C@H](Cl)[C@@H](Cl)[C@H]1Cl                                        :     19.0943:     20.7800:     20.8071:     -0.0271:      4.1010:     YES     : 146
+:Clc2ccc(OS(=O)(=O)c1ccccc1)cc2                                                                :     22.9590:     22.5400:     25.4805:     -2.9405:      4.0980:     YES     : 151
+:Fc3ccc(NC(=O)c2cccnc2Oc1cccc(c1)C(F)(F)F)c(F)c3                                               :     25.2487:     28.4500:     28.2493:      0.2007:     13.2237:     YES     : 166
+:CCC\C(=N\OCC)C1=C(O)CC(CC(C)SCC)CC1=O                                                         :     19.3904:     29.6300:     21.1652:      8.4648:     17.1693:     NO      : 170
+:Cl\C(Cl)=C/[C@@H]3[C@H](C(=O)O[C@@H](C#N)c2cccc(Oc1ccccc1)c2)C3(C)C                           :     27.8445:     33.3500:     31.3883:      1.9617:     23.2145:     NO      : 177
+:O=S(CCSP(=S)(OCC)OCC)CC                                                                       :     16.8546:      8.4100:     18.0987:     -9.6887:      4.1018:     YES     : 182
+:Clc1cc(Cl)c(Cl)c(Cl)c1Cl                                                                      :     16.1207:     11.1100:     17.2112:     -6.1012:      0.0535:     YES     : 183
+:Cc1cc(OC(=O)NC)cc(C)c1Br                                                                      :     16.5421:     13.2500:     17.7208:     -4.4708:      3.0849:     YES     : 186
+:S=P(Oc1cnccn1)(OCC)OCC                                                                        :     13.0757:     14.0400:     13.5290:      0.5110:      9.0886:     YES     : 188
+:COP1(=S)Oc2ccccc2CO1                                                                          :     12.7565:     16.1400:     13.1431:      2.9969:     10.0674:     YES     : 192
+:CN(C)C(=O)NC1CCCCCCC1                                                                         :     16.0314:     17.9500:     17.1032:      0.8468:      2.1191:     YES     : 198
+:Nc1nc(NC(C)CC)nc(Cl)n1                                                                        :     14.0760:     18.3200:     14.7386:      3.5814:      5.1078:     YES     : 201
+:Clc1c(N)cc(Cl)c(Cl)c1Cl                                                                       :     19.8348:     18.5500:     21.7025:     -3.1525:      0.0629:     YES     : 202
+:Cc1cc(ccc1S(=O)(C)=O)OP(=O)(NC(C)C)OCC                                                        :     28.6425:     31.3400:     32.3533:     -1.0133:      5.1420:     YES     : 211
+:Clc4ccc(N1C(=O)c3cc(F)ccc3N=C1n2cncn2)c(Cl)c4                                                 :     24.8855:     32.6200:     27.8101:      4.8099:     29.1718:     NO      : 213
+:Clc3ccc(CCC(Cn1cncn1)(C#N)c2ccccc2)cc3                                                        :     27.8691:     34.0200:     31.4180:      2.6020:     12.1950:     YES     : 214
+:Oc1ccc(CC(C)NC)cc1                                                                            :     17.7575:     21.0100:     19.1906:      1.8194:      0.0633:     YES     : 216
+:CC(C)(C)C1=NN=C(SC)N(/N=C/C(C)C)C1=O                                                          :     17.5709:     21.0600:     18.9649:      2.0951:     24.1460:     NO      : 217
+:Cc3cc(C)nn3c1nc2ccccc2n1                                                                      :     15.8719:     21.7300:     16.9104:      4.8196:     12.1052:     YES     : 220
+:Clc1cc(C)c(OCC(=O)OCCOCCCC)cc1                                                                :     21.2696:     22.6100:     23.4375:     -0.8275:      0.1304:     YES     : 225
+:OC(C)(c1ccc(Cl)cc1)c2ccc(Cl)cc2                                                               :     19.6847:     23.2900:     21.5209:      1.7691:      0.0985:     YES     : 228
+:CCCCSP(=O)(SCCCC)SCCCC                                                                        :     21.9585:     24.0800:     24.2706:     -0.1906:      3.1283:     YES     : 230
+:CCOP(=S)(OCC)N2C(=O)c1ccccc1C2=O                                                              :     21.4727:     24.8200:     23.6832:      1.1368:      8.1142:     YES     : 234
+:Clc1ccc(cc1)C2SC(=O)N(C2C)C(=O)NC3CCCCC3                                                      :     22.6954:     26.4800:     25.1617:      1.3183:     12.1567:     YES     : 239
+:Clc2ccc(c1cc(Cl)c(Cl)cc1Cl)c(Cl)c2Cl                                                          :     23.1658:     26.8400:     25.7305:      1.1095:      2.0982:     YES     : 240
+:FC(F)(F)c1cc(ccc1)C(c2ccccc2)(c3ccccc3)n4cncn4                                                :     23.5490:     28.3900:     26.1939:      2.1961:     18.2040:     NO      : 246
+:Clc1c(cc(Cl)c(Cl)c1Cl)c2cc(Cl)c(Cl)cc2Cl                                                      :     26.0412:     29.0500:     29.2076:     -0.1576:      2.1124:     YES     : 249
+:O=C1C=3CCCC=3NC(=O)N1C2CCCCC2                                                                 :     22.4714:     29.7000:     24.8908:      4.8092:     16.1582:     NO      : 252
+:O=[N+]([O-])c1c(C)c(C)c(C)c(c1C(C)(C)C)[N+]([O-])=O                                           :     20.0892:     20.4000:     22.0102:     -1.6102:      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                        :     10.6010:     19.6700:     10.5365:      9.1335:     33.1141:     NO      : 265
+:O=C1N(C(=O)OC1(C)C=C)c2cc(Cl)cc(Cl)c2                                                         :     22.5821:     20.2900:     25.0247:     -4.7347:      3.1645:     YES     : 267
+:Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@@H](Cl)[C@@H](Cl)[C@H]1Cl                                       :     18.8398:     21.1600:     20.4993:      0.6607:      4.0991:     YES     : 269
+:[O-][N+](=O)c1c(C)c(C)cc([N+]([O-])=O)c1NC(CC)CC                                              :     21.2907:     22.5900:     23.4630:     -0.8730:      2.1265:     YES     : 274
+:O=C(Nc1ccccc1)C=2SCCOC=2C                                                                     :     21.1986:     26.2300:     23.3517:      2.8783:     11.0947:     YES     : 281
+:COP(=S)(OC)SCN2C(=O)c1ccccc1C2=O                                                              :     23.6128:     30.4600:     26.2711:      4.1889:      9.1157:     YES     : 292
+:O=C(OCC)c1cn2nc(cc2nc1C)OP(=S)(OCC)OCC                                                        :     26.0049:     31.6000:     29.1637:      2.4363:     10.1600:     YES     : 293
+:ClC1=C(OP(=O)(OC)OC)[C@H]2CC=C[C@@H]12                                                        :     16.4604:     13.7800:     17.6220:     -3.8420:      8.1396:     YES     : 298
+:CCCN(CC1CC1)c2c(cc(cc2[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O                                      :     20.4485:     17.3600:     22.4446:     -5.0846:      6.2341:     YES     : 303
+:Clc1ccc(NC(=O)CC)cc1Cl                                                                        :     20.7899:     22.6800:     22.8574:     -0.1774:      0.0756:     YES     : 310
+:ClCC(=O)N(COCCCC)c1c(cccc1CC)CC                                                               :     23.5364:     23.8200:     26.1787:     -2.3587:      1.1322:     YES     : 313
+:Clc2ccccc2C(C(Cl)Cl)c1ccc(Cl)cc1                                                              :     21.9639:     24.9400:     24.2771:      0.6629:      3.0901:     YES     : 315
+:ClC1=C(Cl)[C@@]2(Cl)C(Cl)(Cl)[C@]1(Cl)[C@H]3[C@@H]2[C@H]4C[C@@H]3[C@@H]5O[C@H]45              :     12.3885:     25.1500:     12.6980:     12.4520:     32.1292:     NO      : 316
+:Fc1ccc(cc1Cl)N(C(=O)c2ccccc2)[C@@H](C)C(=O)OC                                                 :     24.3245:     25.9000:     27.1317:     -1.2317:      4.1609:     YES     : 318
+:S=P(OCC)(Oc1ccc(C#N)cc1)c2ccccc2                                                              :     27.8545:     28.4300:     31.4004:     -2.9704:      6.1449:     YES     : 320
+:O=C(SCC)N1CCCCCC1                                                                             :     17.1614:     11.9200:     18.4697:     -6.5497:      1.1261:     YES     : 326
+:[O-][N+](=O)c1ccc(cc1)Oc2ccc(cc2[N+]([O-])=O)C(F)(F)F                                         :     22.3194:     26.5900:     24.7071:      1.8829:      4.1683:     YES     : 337
+:N#Cc3cncc3c1cccc2OC(F)(F)Oc12                                                                 :     22.9244:     28.9300:     25.4386:      3.4914:     12.1754:     YES     : 340
+:Clc1ccc(cc1)[C@H](C(C)C)C(=O)O[C@H](C#N)c3cccc(Oc2ccccc2)c3                                   :     36.8375:     34.6500:     42.2632:     -7.6132:      9.2302:     YES     : 344
+:CC(C)(C)C(=O)N(Cc1ccccc1)C(C)C                                                                :     15.7780:     15.3000:     16.7968:     -1.4968:      2.1123:     YES     : 346
+:Clc2cc(Cl)ccc2c1ccc(Cl)cc1                                                                    :     18.1698:     18.1500:     19.6891:     -1.5391:      1.0708:     YES     : 348
+:Cc1csc(C)c1N(C(C)COC)C(=O)CCl                                                                 :     18.7519:     19.5500:     20.3930:     -0.8430:      9.1231:     YES     : 351
+:O=P(N(C)C)(N(C)C)n1nc(nc1N)c2ccccc2                                                           :     21.0313:     27.0200:     23.1493:      3.8707:     12.1651:     YES     : 363
+:Cc1cc(ccc1S(=O)C)OP(=O)(NC(C)C)OCC                                                            :     26.7123:     31.0300:     30.0192:      1.0108:      5.1316:     YES     : 368
-:CC(C)OC(=O)Nc1ccccc1                                                                          :     13.8523:     11.3600:     14.4681:     -3.1081:      2.0723:     YES     : 15
-:CCN(C(=O)SCC)C1CCCCC1                                                                         :     15.6744:     13.5600:     16.6715:     -3.1115:      3.1094:     YES     : 16
-:CCOP(=S)(OCC)Oc1cnc2ccccc2n1                                                                  :     20.3478:     23.1000:     22.3228:      0.7772:      5.1162:     YES     : 29
-:S=P(SCSP(=S)(OCC)OCC)(OCC)OCC                                                                 :     18.0569:     26.6900:     19.5526:      7.1374:      8.1269:     YES     : 41
-:COc1ccc(cc1)C(c2ccc(OC)cc2)C(Cl)(Cl)Cl                                                        :     25.4728:     29.3800:     28.5203:      0.8597:      4.1278:     YES     : 48
-:FC(F)(F)c1cc(ccc1)N2N=CC(NC)=C(Cl)C2=O                                                        :     18.5985:     29.9900:     20.2075:      9.7825:     18.1400:     NO      : 50
-:O=C(SCCC)N(CCCC)CC                                                                            :     14.3646:     10.1800:     15.0876:     -4.9076:      0.0960:     YES     : 58
-:COc1cc(Cl)c(cc1Cl)OC                                                                          :     16.0711:     11.8500:     17.1512:     -5.3012:      2.0584:     YES     : 60
-:Clc1c([N+]([O-])=O)c(Cl)c(Cl)cc1Cl                                                            :     15.9029:     13.5400:     16.9478:     -3.4078:      0.0740:     YES     : 61
-:[O-][N+](=O)c1cc(cc([N+]([O-])=O)c1N(CCC)CCC)C(F)(F)F                                         :     18.8015:     15.2300:     20.4529:     -5.2229:      2.2119:     YES     : 65
-:CCOP(=S)(OCC)OP(=S)(OCC)OCC                                                                   :     20.0639:     15.5500:     21.9795:     -6.4295:      0.1324:     YES     : 67
-:CSc1nc(NC)nc(NC(C)C)n1                                                                        :     17.1848:     19.6400:     18.4980:      1.1420:      6.1073:     YES     : 76
-:CCN(CC)c1nc(C)cc(OP(=S)(OC)OC)n1                                                              :     19.0542:     20.3000:     20.7585:     -0.4585:      3.1510:     YES     : 79
-:OC(c1ccc(Cl)cc1)(c2ccc(Cl)cc2)C(Cl)(Cl)Cl                                                     :     23.5397:     21.3300:     26.1827:     -4.8527:      3.1132:     YES     : 82
-:CCN(CC)c1nc(C)cc(OP(=S)(OCC)OCC)n1                                                            :     19.2014:     21.5900:     20.9366:      0.6534:      3.1563:     YES     : 84
-:CN(C)S(=O)(=O)N(SC(Cl)(Cl)F)c1ccc(C)cc1                                                       :     22.5851:     23.4500:     25.0284:     -1.5784:      6.1265:     YES     : 92
-:CC1(OC(=O)N(C1=O)c2cc(Cl)cc(Cl)c2)C(=O)OCC                                                    :     24.5692:     23.8300:     27.4276:     -3.5976:      4.1643:     YES     : 93
-:Clc1cc(I)c(Cl)cc1OP(=S)(OC)OC                                                                 :     21.4735:     24.3300:     23.6841:      0.6459:      9.0903:     YES     : 95
-:Brc1cc(Cl)c(OP(=O)(OCC)SCCC)cc1                                                               :     22.4827:     24.6500:     24.9044:     -0.2544:      3.1109:     YES     : 97
-:CC(C)(C)/N=C2\SCN(c1ccccc1)C(=O)N2C(C)C                                                       :     19.9922:     24.8700:     21.8928:      2.9772:     21.1215:     NO      : 99
-:Clc1ccc(cc1)S(=O)(=O)Oc2ccc(Cl)cc2                                                            :     24.3678:     25.0500:     27.1841:     -2.1341:      5.0974:     YES     : 101
-:CSc1nc(NCCCOC)nc(NC(C)C)n1                                                                    :     20.1311:     25.6300:     22.0609:      3.5691:      8.1332:     YES     : 103
-:Clc1cc(OCCOC(=O)C(C)(Cl)Cl)c(Cl)cc1Cl                                                         :     23.9344:     25.6800:     26.6599:     -0.9799:      1.1263:     YES     : 104
-:Clc1ccc(cc1)C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl                                                        :     24.7722:     27.2200:     27.6730:     -0.4530:      3.1105:     YES     : 111
-:O=P(Sc1ccccc1)(Sc2ccccc2)OCC                                                                  :     20.5274:     27.9400:     22.5400:      5.4000:     12.0842:     YES     : 114
-:ClC2=C(Cl)[C@]3(Cl)C1COS(=O)(=O)OCC1[C@@]2(Cl)C3(Cl)Cl                                        :     16.3011:     29.0500:     17.4294:     11.6206:     27.1173:     NO      : 116
-:OC(c1ccc(Br)cc1)(c2ccc(Br)cc2)C(=O)OC(C)C                                                     :     22.7880:     29.3000:     25.2737:      4.0263:     14.1257:     YES     : 117
-:COP(=S)(OC)SCN1N=Nc2ccccc2C1=O                                                                :     25.2913:     31.4100:     28.3008:      3.1092:     12.1496:     YES     : 121
-:[O-][N+](=O)c1cc(cc([N+]([O-])=O)c1N(CCCC)CC)C(F)(F)F                                         :     16.9484:     15.2300:     18.2121:     -2.9821:      3.2031:     YES     : 133
-:CC(C)n1nc(OP(=S)(OCC)OCC)nc1Cl                                                                :     14.9879:     18.5400:     15.8414:      2.6986:      4.1483:     YES     : 138
-:C[C@@H]2CN(CC(C)Cc1ccc(cc1)C(C)(C)C)C[C@H](C)O2                                               :     17.7964:     19.2200:     19.2375:     -0.0175:      7.1563:     YES     : 139
-:ClCC(=O)N(CCOCCC)c1c(cccc1CC)CC                                                               :     22.6693:     24.6700:     25.1301:     -0.4601:      1.1262:     YES     : 160
-:O=C(OC)\C(=N\OC)c2ccccc2COc1ccccc1C                                                           :     23.4517:     25.0400:     26.0762:     -1.0362:     17.1091:     NO      : 161
-:CCCc1cc2OCOc2cc1COCCOCCOCCCC                                                                  :     21.0170:     27.4600:     23.1320:      4.3280:      9.1475:     YES     : 164
-:CC(C)Oc1cccc(c1)NC(=O)c2ccccc2C                                                               :     23.6014:     27.9100:     26.2573:      1.6527:      3.1129:     YES     : 165
-:O=C(OCC)NCCOc1ccc(cc1)Oc2ccccc2                                                               :     25.0523:     29.5700:     28.0119:      1.5581:      4.1102:     YES     : 169
-:Clc1ccc(cc1)N(C(C)C)C(=O)CSP(=S)(OC)OC                                                        :     26.5717:     30.6800:     29.8491:      0.8309:      6.1374:     YES     : 171
-:CN(c1ccccc1)C(=O)COc2nc3ccccc3s2                                                              :     25.7708:     31.2900:     28.8807:      2.4093:     11.1142:     YES     : 172
-:Clc1ccc(cc1)Oc2ccc(c(Cl)c2)C4(Cn3ncnc3)OCC(C)O4                                               :     23.9780:     35.4000:     26.7127:      8.6873:     25.1422:     NO      : 178
-:O=C4C=1CCCCC=1C(=O)N4c2cc3c(cc2F)OCC(=O)N3CC#C                                                :     27.0996:     35.5000:     30.4875:      5.0125:     26.2281:     NO      : 179
-:O=C(OCCCCC)COc1cc(c(F)cc1Cl)N3C(=O)C=2CCCCC=2C3=O                                             :     27.6523:     36.3400:     31.1559:      5.1841:     21.2050:     NO      : 180
-:CN(C)P(F)(=O)N(C)C                                                                            :      8.0164:      5.6200:      7.4111:     -1.7911:      3.0848:     YES     : 181
-:Clc1ccc(C[C@@H](Cl)C(=O)OC)cc1                                                                :     15.8503:     13.5700:     16.8842:     -3.3142:      0.0789:     YES     : 187
-:CNC(=O)N(C)c1nc2ccccc2s1                                                                      :     16.7026:     16.3400:     17.9149:     -1.5749:      8.0863:     YES     : 193
-:Clc2ccc(Cl)cc2c1ccc(Cl)cc1                                                                    :     18.1698:     18.1900:     19.6891:     -1.4991:      1.0708:     YES     : 200
-:Clc2ccc(Cl)cc2c1cc(Cl)ccc1Cl                                                                  :     18.8067:     19.4800:     20.4593:     -0.9793:      1.0781:     YES     : 207
-:O=C1NCCN1C(=O)NCC(C)C                                                                         :     18.7222:     19.2400:     20.3571:     -1.1171:      7.0991:     YES     : 208
-:O=S(C)(=O)c1cc(c(c(c1)[N+]([O-])=O)N(CCC)CCC)[N+]([O-])=O                                     :     25.2214:     30.9200:     28.2163:      2.7037:      4.1677:     YES     : 210
-:Clc1cccc(c1Cl)c2cncc2C#N                                                                      :     21.4950:     32.3700:     23.7101:      8.6599:      5.1178:     YES     : 212
-:Cc1cc(OP(=S)(OCC)OCC)nc(n1)N(C)C                                                              :     19.0515:     20.5900:     20.7554:     -0.1654:      5.1455:     YES     : 215
-:CCOP(=S)(OCC)SCS(=O)(=O)CC                                                                    :     21.3260:     23.1500:     23.5057:     -0.3557:      2.1075:     YES     : 227
-:FC(F)(F)c1cccc(c1)N2CC(CCl)C(Cl)C2=O                                                          :     15.8599:     24.3100:     16.8959:      7.4141:     15.1287:     YES     : 231
-:ClC(Cl)C(c1ccc(CC)cc1)c2ccc(cc2)CC                                                            :     25.3856:     24.8100:     28.4148:     -3.6048:      2.1172:     YES     : 233
-:O=S(=O)(CCSP(=S)(OCC)OCC)CC                                                                   :     20.9437:     26.1600:     23.0434:      3.1166:      5.1107:     YES     : 238
-:Cc1cc(ccc1S(=O)C)OP(=S)(OC)OC                                                                 :     23.0374:     28.0600:     25.5752:      2.4848:      4.1140:     YES     : 245
-:O=C(O)COc1nc(F)c(Cl)c(N)c1Cl                                                                  :     19.4680:     28.4500:     21.2590:      7.1910:      5.1111:     YES     : 247
-:O=C1C(=NN=C(C)N1N)c2ccccc2                                                                    :     22.1314:     28.6300:     24.4797:      4.1503:     10.1478:     YES     : 248
-:Clc2c(C(=O)NCc1ccc(cc1)C(C)(C)C)n(C)nc2CC                                                     :     22.8147:     29.3200:     25.3060:      4.0140:      7.1718:     YES     : 251
-:[O-][N+](=O)c1cc2c(c(c1C)[N+]([O-])=O)C(C)(C)CC2(C)C                                          :     20.2953:     19.4600:     22.2594:     -2.7994:      5.1480:     YES     : 253
-:ClCC(=O)N(CC=C)CC=C                                                                           :      8.2491:      8.7800:      7.6924:      1.0876:      4.0824:     YES     : 259
-:ClC(Cl)(Cl)c1nc(OCC)sn1                                                                       :     10.7326:     10.4200:     10.6957:     -0.2757:      8.0790:     YES     : 260
-:CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n2cncn2                                                          :     20.9202:     22.2200:     23.0151:     -0.7951:      8.1213:     YES     : 272
-:CN(C)C(=O)SCCCCOc1ccccc1                                                                      :     21.5944:     23.7900:     23.8303:     -0.0403:      2.0939:     YES     : 276
-:CC(C)(C)c1ccc(OCC(C)OS(=O)OCCCl)cc1                                                           :     19.4733:     25.6000:     21.2654:      4.3346:      7.1185:     YES     : 279
-:Clc1ccc(cc1)C(C(Cl)Cl)c2ccc(Cl)cc2                                                            :     22.9120:     26.5900:     25.4236:      1.1664:      1.1086:     YES     : 282
-:CSc1ccc(OP(=S)(OCC)SCCC)cc1                                                                   :     23.3827:     26.8700:     25.9928:      0.8772:      3.1155:     YES     : 283
-:Clc1ccc(c(Cl)c1)[C@]3(Cn2ncnc2)OC[C@@H](CC)O3                                                 :     17.1585:     26.8100:     18.4662:      8.3438:     19.1113:     NO      : 284
-:O=S(C)c1ccc(OP(=S)(OCC)OCC)cc1                                                                :     23.3150:     27.9400:     25.9110:      2.0290:      1.1211:     YES     : 286
-:CCCN(CCC)C(=O)SCC                                                                             :     11.4965:      8.5400:     11.6194:     -3.0794:      2.0777:     YES     : 295
-:N#Cc1c(Cl)cccc1Cl                                                                             :     14.6590:      9.7500:     15.4436:     -5.6936:      1.0784:     YES     : 296
-:Clc1cc(NC(=O)N(C)OC)ccc1Br                                                                    :     21.5345:     24.3700:     23.7579:      0.6121:      3.0873:     YES     : 314
-:Clc2ccccc2C(c1ccc(Cl)cc1)C(Cl)(Cl)Cl                                                          :     22.1327:     25.5600:     24.4813:      1.0787:      3.1007:     YES     : 317
-:CCOP(=S)(OCC)Oc1ncn(n1)c2ccccc2                                                               :     21.1137:     28.2300:     23.2490:      4.9810:      6.1423:     YES     : 319
-:S=P(OCC)(Oc1ccc(cc1)[N+]([O-])=O)c2ccccc2                                                     :     22.5242:     30.0600:     24.9547:      5.1053:      5.1228:     YES     : 322
-:CN(C)C2=NC(=O)N(C1CCCCC1)C(=O)N2C                                                             :     22.7495:     30.1400:     25.2271:      4.9129:     11.1462:     YES     : 323
-:c1cc(ccc1)c2ccccc2                                                                            :     16.2872:      9.0000:     17.4126:     -8.4126:      0.0636:     YES     : 325
-:Cl[C@@H]1[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@H](Cl)[C@@H]1Cl                                       :     18.8398:     17.4800:     20.4993:     -3.0193:      4.0991:     YES     : 327
-:ClC2=C(Cl)C3(Cl)C1C=CC(Cl)C1C2(Cl)C3(Cl)Cl                                                    :     13.5250:     18.4900:     14.0723:      4.4177:     19.1313:     NO      : 330
-:COP(=S)(OC)SCC(=O)N(C)C=O                                                                     :     20.4354:     21.4200:     22.4288:     -1.0088:      0.1173:     YES     : 332
-:Cc2ccc(/N=C/N(C)/C=N/c1ccc(C)cc1C)c(C)c2                                                      :     21.3290:     30.2900:     23.5094:      6.7806:     29.1076:     NO      : 341
-:CCC\C(=N\OCC)C=1C(=O)CC(CC=1O)C2CCCSC2                                                        :     20.7751:     33.0500:     22.8396:     10.2104:     25.1470:     NO      : 343
-:Clc1c(OC)c(Cl)c(Cl)c(Cl)c1Cl                                                                  :     17.0713:     15.1900:     18.3607:     -3.1707:      0.0777:     YES     : 345
-:n1c3ccccc3nc1c2ccco2                                                                          :     14.8468:     22.1000:     15.6707:      6.4293:     12.0752:     YES     : 357
-:O=C(c1ccc(Br)cc1)c2ccc(Br)cc2                                                                 :     21.5129:     25.3000:     23.7318:      1.5682:     12.0772:     YES     : 359
-:CC1CS\C(=N/P(=O)(OCC)OCC)S1                                                                   :     15.1181:     25.2900:     15.9988:      9.2912:     18.0901:     NO      : 360
-:Cc1cc(ccc1S(=O)(C)=O)OP(=S)(OC)OC                                                             :     24.9676:     28.5500:     27.9094:      0.6406:      4.1244:     YES     : 365
-:BrC2CC(Cn1cncn1)(OC2)c3ccc(Cl)cc3Cl                                                           :     16.7359:     29.9000:     17.9552:     11.9448:     19.1218:     NO      : 367
#:Clc1nc(NCC)nc(NCC)n1                                                                          :     14.7335:     17.8500:     15.5337:      2.3163:      5.0964:     YES     : 2
#:COP(=S)(NCC)OC(\C)=C/C(=O)OC(C)C                                                              :     15.8374:     17.9700:     16.8686:      1.1014:     16.1173:     NO      : 3
#:Clc1cc(Cl)ccc1OP(=S)(OCC)OCC                                                                  :     21.7701:     18.8000:     24.0427:     -5.2427:      3.0952:     YES     : 4
#:Clc2nc(NC1CC1)nc(NC(C)C)n2                                                                    :     20.1778:     20.1800:     22.1173:     -1.9373:     11.1272:     YES     : 6
#:O=C2c1ccccc1C(=O)c3ccccc23                                                                    :     20.9402:     21.4900:     23.0392:     -1.5492:      6.0905:     YES     : 10
#:ClC(Cl)C(=O)N(CC=C)CC=C                                                                       :     11.3995:      9.7400:     11.5021:     -1.7621:      3.0976:     YES     : 13
#:CSc1nc(NC(C)C)nc(NC(C)C)n1                                                                    :     18.4872:     20.1300:     20.0730:      0.0570:      6.1313:     YES     : 19
#:CCSCSP(=S)(OCC)OCC                                                                            :     14.5180:     15.4600:     15.2731:      0.1869:      5.0769:     YES     : 21
#:Nc1nc(NC(C)C)nc(Cl)n1                                                                         :     12.9279:     16.7600:     13.3503:      3.4097:      5.0986:     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                         :     15.0505:     23.2900:     15.9171:      7.3729:     23.1126:     NO      : 30
#:O=C(OCC)C(SP(=S)(OC)OC)c1ccccc1                                                               :     23.0247:     23.3000:     25.5600:     -2.2600:      3.1212:     YES     : 31
#:Clc1cc(Cl)ccc1OP(=S)(OCC)SCCC                                                                 :     25.2746:     24.0400:     28.2806:     -4.2406:      3.1082:     YES     : 33
#:Clc1cc(cc(Cl)c1)N2C(=O)C3(C)CC3(C)C2=O                                                        :     17.7977:     24.3600:     19.2391:      5.1209:     18.1099:     NO      : 36
#:O=C1SC(=NN1CSP(=S)(OC)OC)OC                                                                   :     19.9626:     24.4900:     21.8571:      2.6329:     14.1141:     YES     : 37
#:Clc2cc(Cl)ccc2Oc1ccc(OC(C)C(=O)OC)cc1                                                         :     26.5537:     28.0800:     29.8274:     -1.7474:      3.1323:     YES     : 43
#:Cl\C(Cl)=C/[C@@H]3[C@@H](C(=O)OCc2cccc(Oc1ccccc1)c2)C3(C)C                                    :     21.3859:     31.6800:     23.5782:      8.1018:     22.1631:     NO      : 54
#:Cl\C=C(\Cl)CSC(=O)N(C(C)C)C(C)C                                                               :     10.8236:     15.2900:     10.8057:      4.4843:     16.0997:     NO      : 64
#:Clc1cc(NC(=O)OC(C)C)ccc1                                                                      :     20.8386:     15.4900:     22.9164:     -7.4264:      0.0868:     YES     : 66
#:CC(C)(C)SCSP(=S)(OCC)OCC                                                                      :     15.8294:     16.8300:     16.8590:     -0.0290:      4.1045:     YES     : 69
#:Clc1nc(NC(C)C)nc(NC(C)C)n1                                                                    :     19.2246:     17.6700:     20.9646:     -3.2946:      3.1341:     YES     : 71
#:S=P(Oc1ccc(cc1)C#N)(OC)OC                                                                     :     18.9996:     18.7300:     20.6926:     -1.9626:      7.1137:     YES     : 74
#:Clc1cc(Cl)c(Cl)nc1OP(=S)(OC)OC                                                                :     21.0911:     19.3800:     23.2218:     -3.8418:      6.0989:     YES     : 75
#:ClCC(=O)N(CCOC)c1c(C)cccc1C                                                                   :     17.8783:     19.8000:     19.3366:      0.4634:      1.0945:     YES     : 77
#:ClCC(=O)N(COC)c1c(cccc1CC)CC                                                                  :     21.5813:     20.0300:     23.8144:     -3.7844:      1.1121:     YES     : 78
#:CCCOP(=S)(OP(=S)(OCCC)OCCC)OCCC                                                               :     23.8268:     20.6200:     26.5299:     -5.9099:      0.1673:     YES     : 81
#:ClC1=C(Cl)[C@@]3(Cl)C(Cl)(Cl)[C@]1(Cl)[C@@H]2[C@@H]4O[C@]4(Cl)[C@H](Cl)[C@H]23                :     16.4818:     21.6300:     17.6479:      3.9821:     28.1265:     NO      : 83
#:Clc1cc(ccc1OP(=O)(NC)OC)C(C)(C)C                                                              :     25.7585:     22.9300:     28.8658:     -5.9358:      4.1193:     YES     : 89
#:ClC2=C(Cl)[C@]3(Cl)[C@H]1C[C@H](Cl)[C@H](Cl)[C@H]1[C@@]2(Cl)C3(Cl)Cl                          :     15.3050:     23.5500:     16.2249:      7.3251:     23.1145:     NO      : 91
#:O=P(OC)(OC)OC(\C)=C\C(=O)OC(C)c1ccccc1                                                        :     19.2853:     23.9400:     21.0380:      2.9020:     18.1247:     NO      : 94
#:Clc1cc(C(=C\Cl)\OP(=O)(OOC)OOC)c(Cl)cc1Cl                                                     :     24.4178:     24.3600:     27.2446:     -2.8846:     19.1045:     NO      : 96
#:OC(CCCC)(Cn1cncn1)c2ccc(Cl)cc2Cl                                                              :     17.1562:     24.9200:     18.4633:      6.4567:     10.1269:     YES     : 100
#:O[C@H]([C@H](Cc1ccc(Cl)cc1)n2cncn2)C(C)(C)C                                                   :     17.3211:     25.2100:     18.6628:      6.5472:     11.1286:     YES     : 102
#:OC(c1ccc(Cl)cc1)(c2ccc(Cl)cc2)C(=O)OC(C)C                                                     :     24.1201:     25.8500:     26.8845:     -1.0345:      2.1348:     YES     : 105
#:Clc1ccc(cc1Cl)N(C(=O)c2ccccc2)[C@@H](C)C(=O)OCC                                               :     28.1031:     29.4000:     31.7010:     -2.3010:      2.1685:     YES     : 118
#:COP(=S)(OC)O\C=C(/C)C(=O)OC                                                                   :     12.2911:     11.8600:     12.5802:     -0.7202:     12.1090:     YES     : 129
#:Cl/C(Cl)=C(/Cl)CSC(=O)N(C(C)C)C(C)C                                                           :     13.2141:     17.1200:     13.6964:      3.4236:     18.0967:     NO      : 135
#:CSc1nc(NCC)nc(NC(C)C)n1                                                                       :     15.7629:     20.1100:     16.7785:      3.3315:      7.1082:     YES     : 143
#:O=[N+]([O-])c1ccc(cc1Cl)OP(=S)(OC)OC                                                          :     21.2615:     22.8600:     23.4278:     -0.5678:      1.1142:     YES     : 153
#:O=C2CC(OC(=O)C1C(/C=C(\C)C)C1(C)C)C(C)=C2CC#C                                                 :     20.0985:     23.1100:     22.0214:      1.0886:     25.1738:     NO      : 154
#:CCOP(=S)(OCC)SCC(=O)N(C)C(=O)OCC                                                              :     21.6642:     23.4600:     23.9147:     -0.4547:      0.1460:     YES     : 156
#:FC(F)C(F)(F)OCC(Cn1cncn1)c2ccc(Cl)cc2Cl                                                       :     14.5164:     23.3500:     15.2712:      8.0788:     13.1824:     YES     : 157
#:Clc2cccc(F)c2CN(CC)c1c(cc(cc1[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O                               :     20.8830:     24.1000:     22.9700:      1.1300:      6.2329:     YES     : 158
#:CC(C)(C)C(O)C(Oc1ccc(Cl)cc1)n2cncn2                                                           :     19.0667:     24.2200:     20.7737:      3.4463:      9.1219:     YES     : 159
#:C[Si](Cn1cncn1)(c2ccc(F)cc2)c3ccc(F)cc3                                                       :     14.2707:     26.1900:     14.9741:     11.2159:     16.1560:     NO      : 163
#:CC(C)(C)c1ccc(cc1)CCOc3ncnc2ccccc23                                                           :     21.9197:     28.9700:     24.2237:      4.7463:      9.1352:     YES     : 167
#:CC(C)(C)N2N=CC(SCc1ccc(cc1)C(C)(C)C)=C(Cl)C2=O                                                :     23.0323:     31.8600:     25.5691:      6.2909:     15.1625:     YES     : 174
#:Clc2cc(ccc2Oc1cc(C(=O)OCC(=O)OCC)c(cc1)[N+]([O-])=O)C(F)(F)F                                  :     28.1244:     32.0100:     31.7268:      0.2832:      6.2174:     YES     : 175
#:CC(C)COP(=O)(OCC(C)C)OCC(C)C                                                                  :     12.6588:     11.6500:     13.0249:     -1.3749:      1.1176:     YES     : 184
#:Nc1c(Cl)c(C)cc(Cl)c1Cl                                                                        :     15.7061:     14.2200:     16.7098:     -2.4898:      1.0618:     YES     : 189
#:COc1nc(NCC)nc(NCC)n1                                                                          :     15.8454:     16.6900:     16.8783:     -0.1883:      6.0976:     YES     : 194
#:COc1nc(NCC)nc(NC(C)C)n1                                                                       :     17.6121:     16.7000:     19.0147:     -2.3147:      5.1121:     YES     : 195
#:Clc1nc(NCC)nc(n1)N(CC)CC                                                                      :     14.4695:     17.5300:     15.2145:      2.3155:      7.1049:     YES     : 197
#:O=[N+]([O-])c1cc(cc(c1)C(=O)OC(C)C)C(=O)OC(C)C                                                :     21.0704:     21.6900:     23.1966:     -1.5066:      1.1551:     YES     : 219
#:CC(C)NP(=O)(OCC)Oc1ccccc1C(=O)OC(C)C                                                          :     21.5703:     22.0400:     23.8012:     -1.7612:      3.1324:     YES     : 221
#:Clc1cc(ccc1OP(=S)(OC)OC)[N+]([O-])=O                                                          :     22.6829:     22.4400:     25.1466:     -2.7066:      3.1089:     YES     : 224
#:S=P(N)(Oc1ccccc1C(=O)OC(C)C)OC                                                                :     18.1996:     22.8700:     19.7252:      3.1448:      5.1072:     YES     : 226
#:Clc1cc(Cl)ccc1C(/OP(=O)(OCC)OCC)=C\Br                                                         :     21.6577:     24.6200:     23.9069:      0.7131:     13.1056:     YES     : 232
#:OC(Cn1cncn1)(c2ccccc2F)c3ccc(F)cc3                                                            :     16.5710:     25.3100:     17.7557:      7.5543:     15.1514:     YES     : 236
#:O=C(OCc2cc(Cc1ccccc1)oc2)[C@@H]3[C@H](/C=C(\C)C)C3(C)C                                        :     17.5698:     27.2600:     18.9635:      8.2965:     30.1566:     NO      : 241
#:O=C(OCC#C)[C@@H](C)Oc1ccc(cc1)Oc2ncc(Cl)cc2F                                                  :     23.7091:     27.7400:     26.3875:      1.3525:     11.1385:     YES     : 244
#:[O-][N+](=O)c1ccc(OP(=O)(OC)OC)cc1                                                            :     21.2083:     19.8300:     23.3634:     -3.5334:      0.1052:     YES     : 256
#:COc1nc(NCC)nc(N[C@H](C)CC)n1                                                                  :     17.3927:     18.3600:     18.7494:     -0.3894:      5.1255:     YES     : 263
#:O=C(Oc1cc(C)c(c(C)c1)N(C)C)NC                                                                 :     22.8619:     18.8300:     25.3630:     -6.5330:      1.1033:     YES     : 264
#:Cc1cc(ccc1SC)OP(=S)(OC)OC                                                                     :     19.5423:     21.5300:     21.3488:      0.1812:      4.0991:     YES     : 270
#:[O-][N+](=O)c1ccc(OP(=O)(OCC)OCC)cc1                                                          :     21.3556:     21.5700:     23.5415:     -1.9715:      0.1106:     YES     : 271
#:S=P(Oc1ccc(cc1)[N+]([O-])=O)(OCC)OCC                                                          :     18.8160:     22.3200:     20.4705:      1.8495:      5.0972:     YES     : 273
#:CCN(CC)C(=O)C(C)Oc2cccc1ccccc12                                                               :     18.6212:     24.8400:     20.2349:      4.6051:      5.1025:     YES     : 277
#:CCCCN(CCCC)SN(C)C(=O)Oc1cccc2CC(C)(C)Oc12                                                     :     25.1168:     28.7000:     28.0898:      0.6102:      9.1705:     YES     : 287
#:Cl[C@@]53[C@@]1(Cl)[C@@]4(Cl)[C@@]2(Cl)[C@]1(Cl)C(Cl)(Cl)[C@]5(Cl)[C@]2(Cl)[C@]3(Cl)C4(Cl)Cl~~:     14.1262:     28.7200:     14.7993:     13.9207:     49.0829:     NO      : 288
#:CCOP(=S)(OCC)OC=1C=CC(=O)N(N=1)c2ccccc2                                                       :     25.5992:     30.1700:     28.6731:      1.4969:      8.1838:     YES     : 291
#:O=P(OC)(OC)OC(/C)=C/C(=O)OC                                                                   :     11.1746:     11.2300:     11.2301:     -0.0001:     17.0932:     NO      : 297
#:CCCSP(=O)(SCCC)OCC                                                                            :     15.6318:     14.4000:     16.6200:     -2.2200:      3.0892:     YES     : 299
#:CSc1nc(NCC)nc(NC(C)(C)C)n1                                                                    :     16.7451:     20.6100:     17.9662:      2.6438:      7.1224:     YES     : 306
#:Clc2cc(OP(=S)(OC)c1ccccc1)c(Cl)cc2Br                                                          :     27.3442:     30.1900:     30.7833:     -0.5933:      3.1290:     YES     : 321
#:CCOP(=S)(OCC)SCN1N=Nc2ccccc2C1=O                                                              :     26.5003:     32.0100:     29.7628:      2.2472:     12.1570:     YES     : 324
#:O=C1C(=NN=C(SC)N1N)C(C)(C)C                                                                   :     18.6342:     20.3300:     20.2506:      0.0794:     12.1485:     YES     : 331
#:O=C2CC(OC(=O)[C@@H]1[C@@H](/C=C(\C)C)C1(C)C)C(C)=C2CC=C                                       :     17.6882:     22.2900:     19.1067:      3.1833:     25.1688:     NO      : 333
#:Clc2ccccc2/C(=C(/Cl)Cl)c1ccc(Cl)cc1                                                           :     20.7964:     22.6400:     22.8653:     -0.2253:     14.0807:     YES     : 334
#:OC(c1ccc(Cl)cc1)(c2ccc(Cl)cc2)C(=O)OCC                                                        :     22.1960:     25.9000:     24.5578:      1.3422:      2.1191:     YES     : 336
#:OC(\C(=C/c1ccc(Cl)cc1Cl)n2cncn2)C(C)(C)C                                                      :     19.9555:     27.0300:     21.8485:      5.1815:     23.1228:     NO      : 338
#:COc1c(cc(c(C)c1[N+]([O-])=O)[N+]([O-])=O)C(C)(C)C                                             :     24.5880:     18.6200:     27.4504:     -8.8304:      2.1365:     YES     : 349
#:CCCN(CCC)C(=O)SCc1ccccc1                                                                      :     16.5865:     19.5100:     17.7744:      1.7356:      3.0889:     YES     : 350
#:Clc1ccc(NC(=O)C(C)(C)CCC)cc1                                                                  :     21.5788:     20.0200:     23.8115:     -3.7915:      1.1001:     YES     : 352
#:ClC2=C(Cl)[C@@]3(Cl)C1C(C(Cl)OC1Cl)[C@]2(Cl)C3(Cl)Cl                                          :     13.9279:     20.5500:     14.5596:      5.9904:     24.1107:     NO      : 353
#:Clc1cc(OP(=S)(CC)OCC)c(Cl)cc1Cl                                                               :     22.2893:     21.1000:     24.6706:     -3.5706:      0.1149:     YES     : 354
#:Clc1c(C(=O)OC)c(Cl)c(Cl)c(C(=O)OC)c1Cl                                                        :     22.9066:     21.2500:     25.4171:     -4.1671:      0.1202:     YES     : 355
#:ClC2=C(Cl)[C@@]3(Cl)[C@@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H]1[C@]2(Cl)C3(Cl)Cl                :     17.8734:     23.6200:     19.3307:      4.2893:     24.1217:     NO      : 358
#:Clc2cc(c1cc(Cl)c(Cl)cc1Cl)c(Cl)cc2Cl                                                          :     23.6052:     25.6400:     26.2619:     -0.6219:      2.0974:     YES     : 361
#:OC(C(Cc1ccc(Cl)cc1Cl)n2cncn2)C(C)(C)C                                                         :     17.0840:     25.9500:     18.3761:      7.5739:     13.1274:     YES     : 362
#:O=P(Oc1ccccc1)(Oc2ccccc2)Oc3ccccc3                                                            :     25.0339:     28.6500:     27.9896:      0.6604:      8.1222:     YES     : 366
