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=6
The number of active SMILES attributes (ASA) =135

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 = 459.37

Intercept (c0) and slope (c1) calculated for each set individually:
Training set   : c0=  -3.09638 c1=   1.16829
InvTraining set: c0=  -3.95674 c1=   1.23899
Calibration set: c0=   5.22612 c1=   0.79246

Slope and intesept calculated with training set give the model:

Endpoint =  -3.0963804 ( 0.1902210) +    1.1682861 ( 0.0078065) * DCW(6,15)

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          =    0.4616
r02         =    0.3730
rr02        =    0.3535
(r2-r02)/r2 =    0.1919 should be < 0.1 [1]
(r2-rr02)/r2=    0.2342 should be < 0.1 [1]
k           =    0.9718 should be 0.85 <  k < 1.15 [1]
kk          =    0.9988 should be 0.85 < kk < 1.15 [1]
Rm2(test)   =    0.3242 should be > 0.5 [2]

n           =      90
r2          =    0.4616
r02         =    0.3535
rr02        =    0.3730
(r2-r02)/r2 =    0.2342 should be < 0.1 [1]
(r2-rr02)/r2=    0.1919 should be < 0.1 [1]
k           =    0.9988 should be 0.85 <  k < 1.15 [1]
kk          =    0.9718 should be 0.85 < kk < 1.15 [1]
R*m2(test)  =    0.3098 should be > 0.5 [2]

Average Rm2 = 0.3170 should be larger 0.5 [3]
Delta Rm2 = 0.0144 should be lower 0.2 [3]
$$$
        :  n :  R2   :  CCC  :  IIC  :  CII  :  Q2   : 5-fold:  Q2F1 :  Q2F2 :  Q2F3 : <Rm2> :  RMSE  :    MAE :  F     
       A:  92: 0.6958: 0.8206: 0.6706: 0.8229: 0.6834: 0.6794:       :       :       :       :    3.85:    2.96:      206
       P:  87: 0.6657: 0.7837: 0.5863: 0.8185: 0.6514: 0.6506:       :       :       :       :    4.10:    3.16:      169
       C:  90: 0.4616: 0.6780: 0.6489: 0.7046: 0.4260: 0.4152: 0.3643: 0.3535: 0.6886: 0.3170:    3.90:    2.83:       75

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 ] =      18.0547
 AD = Applicability domain

 :SMILES                                                                                        :   DCW(6,15):        Expr:        Calc:   Expr-Calc:DefectSMILES:     AD      : ID 
+:CCc1nc(OCC)cc(OP(=S)(OC)OC)n1                                                                 :     18.7034:     17.9200:     18.7546:     -0.8346:      4.1453:     YES     : 1
+:Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@@H]1Cl                                        :     20.2114:     20.3100:     20.5163:     -0.2063:      4.1010:     YES     : 7
+:CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC                                                              :     20.2338:     21.5400:     20.5425:      0.9975:      4.1348:     YES     : 11
+:CCOP(=S)(OCC)SCCl                                                                             :     15.0043:     10.5300:     14.4329:     -3.9029:      1.0755:     YES     : 14
+:c1ccccc1Nc2ccccc2                                                                             :     18.9019:     14.5500:     18.9864:     -4.4364:      3.0657:     YES     : 17
+:[O-][N+](=O)c1cc(cc([N+]([O-])=O)c1N(CC(=C)C)CC)C(F)(F)F                                      :     15.9208:     15.0000:     15.5036:     -0.5036:     10.1874:     YES     : 20
+:Clc2ccccc2CN1OCC(C)(C)C1=O                                                                    :     18.6076:     17.0000:     18.6426:     -1.6426:      8.1097:     YES     : 24
+:Cc1cc(OP(=S)(OCC)OCC)nc(n1)C(C)C                                                              :     18.2811:     17.1400:     18.2612:     -1.1212:      5.1469:     YES     : 25
+:Clc1ccc(NC(=O)N(C)OC)cc1Cl                                                                    :     24.3704:     22.4400:     25.3752:     -2.9352:      0.0945:     YES     : 27
+:O=C2OC(=NN2c1cc(OC(C)C)c(Cl)cc1Cl)C(C)(C)C                                                    :     24.8203:     25.0600:     25.9008:     -0.8408:     12.1541:     YES     : 38
+:O=C(Nc1ccccc1)c2ccccc2I                                                                       :     22.9303:     29.1400:     23.6928:      5.4472:      5.0837:     YES     : 46
+:OC(Cn1cncn1)(CCc2ccc(Cl)cc2)C(C)(C)C                                                          :     23.4612:     29.5100:     24.3130:      5.1970:     11.1454:     YES     : 49
+:CC=1OCCS(=O)(=O)C=1C(=O)Nc2ccccc2                                                             :     27.9877:     31.0000:     29.6013:      1.3987:      9.1400:     YES     : 52
+:Cl\C(Cl)=C/C3C(C(=O)OC(C#N)c2cccc(Oc1ccccc1)c2)C3(C)C                                         :     27.7046:     33.1900:     29.2705:      3.9195:     30.1620:     NO      : 55
+:CC(C)CN(CC(C)C)C(=O)SCC                                                                       :     14.0649:      9.4900:     13.3355:     -3.8455:      1.1108:     YES     : 57
+:ClC(Cl)(Cl)c1cccc(Cl)n1                                                                       :     14.9783:     10.8900:     14.4025:     -3.5125:      3.0584:     YES     : 59
+:Clc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl                                                                  :     18.9048:     14.6900:     18.9899:     -4.2999:      0.0616:     YES     : 62
+:S=P(SC1OCCOC1SP(=S)(OCC)OCC)(OCC)OCC                                                          :     22.7490:     17.5100:     23.4809:     -5.9709:     15.1531:     YES     : 70
+:Clc1cc(cc(Cl)c1N)[N+]([O-])=O                                                                 :     20.1777:     17.8900:     20.4769:     -2.5869:      3.0811:     YES     : 72
+:CC(C)OC(=O)\C=C(/C)\C=C\C[C@@H](C)CCCC(C)(C)OC                                                :     13.7129:     21.7100:     12.9242:      8.7858:     27.1478:     NO      : 85
+:CN(C)S(=O)(=O)N(SC(Cl)(Cl)F)c1ccccc1                                                          :     22.8944:     21.6800:     23.6508:     -1.9708:      6.1169:     YES     : 87
+:CS(=O)(=O)Oc1cc2c(cc1)OC(OCC)C2(C)C                                                           :     22.7594:     21.8400:     23.4931:     -1.6531:      5.1411:     YES     : 88
+:Clc2cc(Cl)ccc2Oc1ccc(cc1)[N+]([O-])=O                                                         :     25.8563:     26.1200:     27.1112:     -0.9912:      6.0815:     YES     : 106
+:CSc1cc(Cl)c(cc1Cl)OP(=O)(OCC)OCC                                                              :     24.2035:     26.5200:     25.1802:      1.3398:      4.1064:     YES     : 108
+:Fc1ccc(cc1Cl)N(C(=O)c2ccccc2)[C@@H](C)C(=O)OC(C)C                                             :     26.3542:     26.7000:     27.6929:     -0.9929:      5.1707:     YES     : 110
+:Clc1ccc(SCSP(=S)(OCC)OCC)cc1                                                                  :     25.1037:     27.1900:     26.2319:      0.9581:      5.0994:     YES     : 112
+:O=S(=O)(Cc1ccc(Cl)cc1)c2ccc(Cl)cc2                                                            :     28.9897:     28.8800:     30.7719:     -1.8919:      3.1015:     YES     : 115
+:CCOP(=S)(OCC)SCN1c2ccc(Cl)cc2OC1=O                                                            :     28.1897:     31.2200:     29.8373:      1.3827:      9.1421:     YES     : 120
+:OC(c1ccccc1Cl)(c2cncnc2)c3ccc(Cl)cc3                                                          :     30.8731:     31.6500:     32.9723:     -1.3223:      6.1527:     YES     : 122
+:O=C(N(CCOc1c(Cl)cc(Cl)cc1Cl)C(C)C)n2ccnc2                                                     :     31.0030:     33.0700:     33.1240:     -0.0540:      7.1474:     YES     : 123
+:CCOP(=S)(OCC)Oc1ccc2c(c1)OC(=O)C(Cl)=C2C                                                      :     31.7465:     33.2200:     33.9926:     -0.7726:      5.1577:     YES     : 124
+:COP(=O)(OC)O\C=C(\Cl)Cl                                                                       :     11.8319:      7.8000:     10.7266:     -2.9266:     14.0672:     YES     : 126
+:O=C(SCCC)N(CCC)CCC                                                                            :     15.7577:      9.8200:     15.3132:     -5.4932:      0.0960:     YES     : 127
+:Nc1cc(Cl)cc(Cl)c1                                                                             :     14.9838:     11.2000:     14.4090:     -3.2090:      1.0433:     YES     : 128
+:Oc2ccccc2c1ccccc1                                                                             :     15.9921:     12.4700:     15.5870:     -3.1170:      2.0522:     YES     : 130
+:O=C1NC(=O)[C@@H]2CC=CC[C@H]12                                                                 :     13.4755:     13.3900:     12.6469:      0.7431:     12.0760:     YES     : 131
+:O=C(Oc1ccccc1C(C)CC)NC                                                                        :     18.6973:     14.6000:     18.7475:     -4.1475:      1.0823:     YES     : 132
+:Cc2cc(C)nc(Nc1ccccc1)n2                                                                       :     20.7379:     17.2800:     21.1314:     -3.8514:      8.0877:     YES     : 136
+:CC(C)OP(=O)(SCc1ccccc1)OC(C)C                                                                 :     21.9618:     18.4400:     22.5612:     -4.1212:      3.1102:     YES     : 137
+:Cl[C@@H]1[C@H](Cl)[C@H](Cl)[C@H](Cl)[C@@H](Cl)[C@H]1Cl                                        :     20.2114:     20.7800:     20.5163:      0.2637:      4.1010:     YES     : 146
+:Clc2ccc(OS(=O)(=O)c1ccccc1)cc2                                                                :     24.2292:     22.5400:     25.2103:     -2.6703:      5.0943:     YES     : 151
+:Fc3ccc(NC(=O)c2cccnc2Oc1cccc(c1)C(F)(F)F)c(F)c3                                               :     23.6055:     28.4500:     24.4816:      3.9684:     16.2097:     YES     : 166
+:CCC\C(=N\OCC)C1=C(O)CC(CC(C)SCC)CC1=O                                                         :     21.4157:     29.6300:     21.9233:      7.7067:     18.1615:     NO      : 170
+:Cl\C(Cl)=C/[C@@H]3[C@H](C(=O)O[C@@H](C#N)c2cccc(Oc1ccccc1)c2)C3(C)C                           :     27.6596:     33.3500:     29.2180:      4.1320:     28.1761:     NO      : 177
+:O=S(CCSP(=S)(OCC)OCC)CC                                                                       :     18.7910:      8.4100:     18.8569:    -10.4469:      4.1018:     YES     : 182
+:Clc1cc(Cl)c(Cl)c(Cl)c1Cl                                                                      :     17.5748:     11.1100:     17.4360:     -6.3260:      0.0535:     YES     : 183
+:Cc1cc(OC(=O)NC)cc(C)c1Br                                                                      :     18.3490:     13.2500:     18.3405:     -5.0905:      3.0849:     YES     : 186
+:S=P(Oc1cnccn1)(OCC)OCC                                                                        :     17.8286:     14.0400:     17.7325:     -3.6925:      9.0886:     YES     : 188
+:COP1(=S)Oc2ccccc2CO1                                                                          :     14.1663:     16.1400:     13.4539:      2.6861:     10.0674:     YES     : 192
+:CN(C)C(=O)NC1CCCCCCC1                                                                         :     14.3672:     17.9500:     13.6886:      4.2614:      4.1036:     YES     : 198
+:Nc1nc(NC(C)CC)nc(Cl)n1                                                                        :     17.3439:     18.3200:     17.1662:      1.1538:      7.0987:     YES     : 201
+:Clc1c(N)cc(Cl)c(Cl)c1Cl                                                                       :     21.1579:     18.5500:     21.6221:     -3.0721:      0.0629:     YES     : 202
+:Cc1cc(ccc1S(=O)(C)=O)OP(=O)(NC(C)C)OCC                                                        :     30.6089:     31.3400:     32.6636:     -1.3236:      5.1420:     YES     : 211
+:Clc4ccc(N1C(=O)c3cc(F)ccc3N=C1n2cncn2)c(Cl)c4                                                 :     23.4735:     32.6200:     24.3274:      8.2926:     30.1664:     NO      : 213
+:Clc3ccc(CCC(Cn1cncn1)(C#N)c2ccccc2)cc3                                                        :     30.8132:     34.0200:     32.9023:      1.1177:     16.1603:     YES     : 214
+:Oc1ccc(CC(C)NC)cc1                                                                            :     19.0794:     21.0100:     19.1938:      1.8162:      0.0633:     YES     : 216
+:CC(C)(C)C1=NN=C(SC)N(/N=C/C(C)C)C1=O                                                          :     18.7899:     21.0600:     18.8556:      2.2044:     24.1460:     NO      : 217
+:Cc3cc(C)nn3c1nc2ccccc2n1                                                                      :     19.9792:     21.7300:     20.2450:      1.4850:     12.1052:     YES     : 220
+:Clc1cc(C)c(OCC(=O)OCCOCCCC)cc1                                                                :     20.9594:     22.6100:     21.3901:      1.2199:      1.1233:     YES     : 225
+:OC(C)(c1ccc(Cl)cc1)c2ccc(Cl)cc2                                                               :     22.1736:     23.2900:     22.8087:      0.4813:      1.0974:     YES     : 228
+:CCCCSP(=O)(SCCCC)SCCCC                                                                        :     23.9003:     24.0800:     24.8260:     -0.7460:      3.1283:     YES     : 230
+:CCOP(=S)(OCC)N2C(=O)c1ccccc1C2=O                                                              :     25.4932:     24.8200:     26.6870:     -1.8670:      9.1131:     YES     : 234
+:Clc1ccc(cc1)C2SC(=O)N(C2C)C(=O)NC3CCCCC3                                                      :     30.4012:     26.4800:     32.4209:     -5.9409:     15.1455:     YES     : 239
+:Clc2ccc(c1cc(Cl)c(Cl)cc1Cl)c(Cl)c2Cl                                                          :     24.6689:     26.8400:     25.7239:      1.1161:      3.0945:     YES     : 240
+:FC(F)(F)c1cc(ccc1)C(c2ccccc2)(c3ccccc3)n4cncn4                                                :     21.5378:     28.3900:     22.0659:      6.3241:     22.1890:     NO      : 246
+:Clc1c(cc(Cl)c(Cl)c1Cl)c2cc(Cl)c(Cl)cc2Cl                                                      :     28.2022:     29.0500:     29.8518:     -0.8018:      2.1124:     YES     : 249
+:O=C1C=3CCCC=3NC(=O)N1C2CCCCC2                                                                 :     20.8615:     29.7000:     21.2758:      8.4242:     19.1438:     NO      : 252
+:O=[N+]([O-])c1c(C)c(C)c(C)c(c1C(C)(C)C)[N+]([O-])=O                                           :     25.6024:     20.4000:     26.8146:     -6.4146:      3.1287:     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                        :     13.6540:     19.6700:     12.8554:      6.8146:     36.0978:     NO      : 265
+:O=C1N(C(=O)OC1(C)C=C)c2cc(Cl)cc(Cl)c2                                                         :     21.5943:     20.2900:     22.1319:     -1.8419:      5.1519:     YES     : 267
+:Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@@H](Cl)[C@@H](Cl)[C@H]1Cl                                       :     20.2343:     21.1600:     20.5431:      0.6169:      4.0991:     YES     : 269
+:[O-][N+](=O)c1c(C)c(C)cc([N+]([O-])=O)c1NC(CC)CC                                              :     25.3541:     22.5900:     26.5245:     -3.9345:      4.1238:     YES     : 274
+:O=C(Nc1ccccc1)C=2SCCOC=2C                                                                     :     22.1826:     26.2300:     22.8193:      3.4107:     12.0876:     YES     : 281
+:COP(=S)(OC)SCN2C(=O)c1ccccc1C2=O                                                              :     26.8682:     30.4600:     28.2934:      2.1666:     10.1146:     YES     : 292
+:O=C(OCC)c1cn2nc(cc2nc1C)OP(=S)(OCC)OCC                                                        :     30.2120:     31.6000:     32.1998:     -0.5998:     12.1543:     YES     : 293
+:ClC1=C(OP(=O)(OC)OC)[C@H]2CC=C[C@@H]12                                                        :     15.1324:     13.7800:     14.5826:     -0.8026:     10.1269:     YES     : 298
+:CCCN(CC1CC1)c2c(cc(cc2[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O                                      :     14.1604:     17.3600:     13.4470:      3.9130:     14.1907:     YES     : 303
+:Clc1ccc(NC(=O)CC)cc1Cl                                                                        :     23.7470:     22.6800:     24.6469:     -1.9669:      0.0756:     YES     : 310
+:ClCC(=O)N(COCCCC)c1c(cccc1CC)CC                                                               :     23.6056:     23.8200:     24.4817:     -0.6617:      4.1162:     YES     : 313
+:Clc2ccccc2C(C(Cl)Cl)c1ccc(Cl)cc1                                                              :     22.7598:     24.9400:     23.4936:      1.4464:      4.0863:     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              :     17.9987:     25.1500:     17.9312:      7.2188:     33.1255:     NO      : 316
+:Fc1ccc(cc1Cl)N(C(=O)c2ccccc2)[C@@H](C)C(=O)OC                                                 :     24.9323:     25.9000:     26.0317:     -0.1317:      4.1609:     YES     : 318
+:S=P(OCC)(Oc1ccc(C#N)cc1)c2ccccc2                                                              :     25.4047:     28.4300:     26.5836:      1.8464:     10.1102:     YES     : 320
+:O=C(SCC)N1CCCCCC1                                                                             :     15.7022:     11.9200:     15.2482:     -3.3282:      3.1106:     YES     : 326
+:[O-][N+](=O)c1ccc(cc1)Oc2ccc(cc2[N+]([O-])=O)C(F)(F)F                                         :     18.8122:     26.5900:     18.8816:      7.7084:      7.1543:     YES     : 337
+:N#Cc3cncc3c1cccc2OC(F)(F)Oc12                                                                 :     19.1101:     28.9300:     19.2296:      9.7004:     19.1267:     NO      : 340
+:Clc1ccc(cc1)[C@H](C(C)C)C(=O)O[C@H](C#N)c3cccc(Oc2ccccc2)c3                                   :     31.3441:     34.6500:     33.5225:      1.1275:     13.1955:     YES     : 344
+:CC(C)(C)C(=O)N(Cc1ccccc1)C(C)C                                                                :     16.4700:     15.3000:     16.1453:     -0.8453:      2.1123:     YES     : 346
+:Clc2cc(Cl)ccc2c1ccc(Cl)cc1                                                                    :     18.7978:     18.1500:     18.8649:     -0.7149:      2.0671:     YES     : 348
+:Cc1csc(C)c1N(C(C)COC)C(=O)CCl                                                                 :     18.1906:     19.5500:     18.1554:      1.3946:     10.1159:     YES     : 351
+:O=P(N(C)C)(N(C)C)n1nc(nc1N)c2ccccc2                                                           :     24.0516:     27.0200:     25.0027:      2.0173:     13.1606:     YES     : 363
+:Cc1cc(ccc1S(=O)C)OP(=O)(NC(C)C)OCC                                                            :     29.0656:     31.0300:     30.8605:      0.1695:      5.1316:     YES     : 368
-:CC(C)OC(=O)Nc1ccccc1                                                                          :     15.6637:     11.3600:     15.2033:     -3.8433:      2.0723:     YES     : 15
-:CCN(C(=O)SCC)C1CCCCC1                                                                         :     14.6378:     13.5600:     14.0048:     -0.4448:      5.0938:     YES     : 16
-:CCOP(=S)(OCC)Oc1cnc2ccccc2n1                                                                  :     24.7335:     23.1000:     25.7995:     -2.6995:      5.1162:     YES     : 29
-:S=P(SCSP(=S)(OCC)OCC)(OCC)OCC                                                                 :     19.9351:     26.6900:     20.1935:      6.4965:      8.1269:     YES     : 41
-:COc1ccc(cc1)C(c2ccc(OC)cc2)C(Cl)(Cl)Cl                                                        :     26.6648:     29.3800:     28.0558:      1.3242:      4.1278:     YES     : 48
-:FC(F)(F)c1cc(ccc1)N2N=CC(NC)=C(Cl)C2=O                                                        :     19.6071:     29.9900:     19.8103:     10.1797:     21.1260:     NO      : 50
-:O=C(SCCC)N(CCCC)CC                                                                            :     15.7577:     10.1800:     15.3132:     -5.1332:      0.0960:     YES     : 58
-:COc1cc(Cl)c(cc1Cl)OC                                                                          :     17.5826:     11.8500:     17.4451:     -5.5951:      2.0584:     YES     : 60
-:Clc1c([N+]([O-])=O)c(Cl)c(Cl)cc1Cl                                                            :     20.2801:     13.5400:     20.5966:     -7.0566:      2.0714:     YES     : 61
-:[O-][N+](=O)c1cc(cc([N+]([O-])=O)c1N(CCC)CCC)C(F)(F)F                                         :     18.9397:     15.2300:     19.0306:     -3.8006:      7.1952:     YES     : 65
-:CCOP(=S)(OCC)OP(=S)(OCC)OCC                                                                   :     21.4594:     15.5500:     21.9743:     -6.4243:      0.1324:     YES     : 67
-:CSc1nc(NC)nc(NC(C)C)n1                                                                        :     20.9875:     19.6400:     21.4231:     -1.7831:      8.0982:     YES     : 76
-:CCN(CC)c1nc(C)cc(OP(=S)(OC)OC)n1                                                              :     21.3601:     20.3000:     21.8584:     -1.5584:      4.1464:     YES     : 79
-:OC(c1ccc(Cl)cc1)(c2ccc(Cl)cc2)C(Cl)(Cl)Cl                                                     :     26.1231:     21.3300:     27.4229:     -6.0929:      4.1121:     YES     : 82
-:CCN(CC)c1nc(C)cc(OP(=S)(OCC)OCC)n1                                                            :     22.0442:     21.5900:     22.6576:     -1.0676:      4.1518:     YES     : 84
-:CN(C)S(=O)(=O)N(SC(Cl)(Cl)F)c1ccc(C)cc1                                                       :     23.9221:     23.4500:     24.8514:     -1.4014:      6.1265:     YES     : 92
-:CC1(OC(=O)N(C1=O)c2cc(Cl)cc(Cl)c2)C(=O)OCC                                                    :     23.7600:     23.8300:     24.6621:     -0.8321:      5.1565:     YES     : 93
-:Clc1cc(I)c(Cl)cc1OP(=S)(OC)OC                                                                 :     22.5294:     24.3300:     23.2244:      1.1056:      9.0903:     YES     : 95
-:Brc1cc(Cl)c(OP(=O)(OCC)SCCC)cc1                                                               :     23.3416:     24.6500:     24.1733:      0.4767:      3.1109:     YES     : 97
-:CC(C)(C)/N=C2\SCN(c1ccccc1)C(=O)N2C(C)C                                                       :     22.6254:     24.8700:     23.3366:      1.5334:     21.1215:     NO      : 99
-:Clc1ccc(cc1)S(=O)(=O)Oc2ccc(Cl)cc2                                                            :     27.4329:     25.0500:     28.9531:     -3.9031:      5.0974:     YES     : 101
-:CSc1nc(NCCCOC)nc(NC(C)C)n1                                                                    :     23.0858:     25.6300:     23.8745:      1.7555:     11.1169:     YES     : 103
-:Clc1cc(OCCOC(=O)C(C)(Cl)Cl)c(Cl)cc1Cl                                                         :     23.1863:     25.6800:     23.9918:      1.6882:      2.1191:     YES     : 104
-:Clc1ccc(cc1)C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl                                                        :     26.1191:     27.2200:     27.4182:     -0.1982:      3.1105:     YES     : 111
-:O=P(Sc1ccccc1)(Sc2ccccc2)OCC                                                                  :     23.8329:     27.9400:     24.7473:      3.1927:     12.0842:     YES     : 114
-:ClC2=C(Cl)[C@]3(Cl)C1COS(=O)(=O)OCC1[C@@]2(Cl)C3(Cl)Cl                                        :     21.6555:     29.0500:     22.2034:      6.8466:     29.1058:     NO      : 116
-:OC(c1ccc(Br)cc1)(c2ccc(Br)cc2)C(=O)OC(C)C                                                     :     24.2390:     29.3000:     25.2217:      4.0783:     15.1246:     YES     : 117
-:COP(=S)(OC)SCN1N=Nc2ccccc2C1=O                                                                :     27.4017:     31.4100:     28.9167:      2.4933:     12.1496:     YES     : 121
-:[O-][N+](=O)c1cc(cc([N+]([O-])=O)c1N(CCCC)CC)C(F)(F)F                                         :     15.9909:     15.2300:     15.5856:     -0.3556:      8.1864:     YES     : 133
-:CC(C)n1nc(OP(=S)(OCC)OCC)nc1Cl                                                                :     19.2730:     18.5400:     19.4200:     -0.8800:      5.1438:     YES     : 138
-:C[C@@H]2CN(CC(C)Cc1ccc(cc1)C(C)(C)C)C[C@H](C)O2                                               :     19.3058:     19.2200:     19.4583:     -0.2383:      7.1563:     YES     : 139
-:ClCC(=O)N(CCOCCC)c1c(cccc1CC)CC                                                               :     22.7427:     24.6700:     23.4736:      1.1964:      4.1102:     YES     : 160
-:O=C(OC)\C(=N\OC)c2ccccc2COc1ccccc1C                                                           :     26.5986:     25.0400:     27.9784:     -2.9384:     18.1081:     NO      : 161
-:CCCc1cc2OCOc2cc1COCCOCCOCCCC                                                                  :     21.4653:     27.4600:     21.9812:      5.4788:     13.1249:     YES     : 164
-:CC(C)Oc1cccc(c1)NC(=O)c2ccccc2C                                                               :     27.4040:     27.9100:     28.9193:     -1.0093:      3.1129:     YES     : 165
-:O=C(OCC)NCCOc1ccc(cc1)Oc2ccccc2                                                               :     26.7575:     29.5700:     28.1640:      1.4060:      4.1102:     YES     : 169
-:Clc1ccc(cc1)N(C(C)C)C(=O)CSP(=S)(OC)OC                                                        :     28.5999:     30.6800:     30.3164:      0.3636:      6.1374:     YES     : 171
-:CN(c1ccccc1)C(=O)COc2nc3ccccc3s2                                                              :     27.8433:     31.2900:     29.4325:      1.8575:     11.1142:     YES     : 172
-:Clc1ccc(cc1)Oc2ccc(c(Cl)c2)C4(Cn3ncnc3)OCC(C)O4                                               :     26.4280:     35.4000:     27.7790:      7.6210:     25.1422:     NO      : 178
-:O=C4C=1CCCCC=1C(=O)N4c2cc3c(cc2F)OCC(=O)N3CC#C                                                :     27.4722:     35.5000:     28.9991:      6.5009:     31.2007:     NO      : 179
-:O=C(OCCCCC)COc1cc(c(F)cc1Cl)N3C(=O)C=2CCCCC=2C3=O                                             :     35.8036:     36.3400:     38.7324:     -2.3924:     23.1975:     NO      : 180
-:CN(C)P(F)(=O)N(C)C                                                                            :      6.2885:      5.6200:      4.2504:      1.3696:      4.0803:     YES     : 181
-:Clc1ccc(C[C@@H](Cl)C(=O)OC)cc1                                                                :     17.2998:     13.5700:     17.1148:     -3.5448:      0.0789:     YES     : 187
-:CNC(=O)N(C)c1nc2ccccc2s1                                                                      :     20.7385:     16.3400:     21.1321:     -4.7921:      8.0863:     YES     : 193
-:Clc2ccc(Cl)cc2c1ccc(Cl)cc1                                                                    :     18.7978:     18.1900:     18.8649:     -0.6749:      2.0671:     YES     : 200
-:Clc2ccc(Cl)cc2c1cc(Cl)ccc1Cl                                                                  :     19.8838:     19.4800:     20.1336:     -0.6536:      2.0743:     YES     : 207
-:O=C1NCCN1C(=O)NCC(C)C                                                                         :     16.5825:     19.2400:     16.2767:      2.9633:      8.0938:     YES     : 208
-:O=S(C)(=O)c1cc(c(c(c1)[N+]([O-])=O)N(CCC)CCC)[N+]([O-])=O                                     :     31.0542:     30.9200:     33.1838:     -2.2638:      6.1646:     YES     : 210
-:Clc1cccc(c1Cl)c2cncc2C#N                                                                      :     23.0198:     32.3700:     23.7973:      8.5727:      9.0831:     YES     : 212
-:Cc1cc(OP(=S)(OCC)OCC)nc(n1)N(C)C                                                              :     20.3331:     20.5900:     20.6585:     -0.0685:      6.1409:     YES     : 215
-:CCOP(=S)(OCC)SCS(=O)(=O)CC                                                                    :     22.9621:     23.1500:     23.7299:     -0.5799:      2.1075:     YES     : 227
-:FC(F)(F)c1cccc(c1)N2CC(CCl)C(Cl)C2=O                                                          :     16.8452:     24.3100:     16.5836:      7.7264:     18.1147:     NO      : 231
-:ClC(Cl)C(c1ccc(CC)cc1)c2ccc(cc2)CC                                                            :     26.7282:     24.8100:     28.1298:     -3.3198:      2.1172:     YES     : 233
-:O=S(=O)(CCSP(=S)(OCC)OCC)CC                                                                   :     23.8975:     26.1600:     24.8227:      1.3373:      5.1107:     YES     : 238
-:Cc1cc(ccc1S(=O)C)OP(=S)(OC)OC                                                                 :     25.6803:     28.0600:     26.9056:      1.1544:      4.1140:     YES     : 245
-:O=C(O)COc1nc(F)c(Cl)c(N)c1Cl                                                                  :     21.5561:     28.4500:     22.0873:      6.3627:      6.1065:     YES     : 247
-:O=C1C(=NN=C(C)N1N)c2ccccc2                                                                    :     22.1483:     28.6300:     22.7791:      5.8509:     11.1425:     YES     : 248
-:Clc2c(C(=O)NCc1ccc(cc1)C(C)(C)C)n(C)nc2CC                                                     :     23.9894:     29.3200:     24.9301:      4.3899:      8.1681:     YES     : 251
-:[O-][N+](=O)c1cc2c(c(c1C)[N+]([O-])=O)C(C)(C)CC2(C)C                                          :     24.2385:     19.4600:     25.2212:     -5.7612:      7.1453:     YES     : 253
-:ClCC(=O)N(CC=C)CC=C                                                                           :     10.0625:      8.7800:      8.6595:      0.1205:      6.0678:     YES     : 259
-:ClC(Cl)(Cl)c1nc(OCC)sn1                                                                       :     14.1234:     10.4200:     13.4038:     -2.9838:      9.0744:     YES     : 260
-:CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n2cncn2                                                          :     23.9893:     22.2200:     24.9300:     -2.7100:      8.1213:     YES     : 272
-:CN(C)C(=O)SCCCCOc1ccccc1                                                                      :     22.5220:     23.7900:     23.2157:      0.5743:      2.0939:     YES     : 276
-:CC(C)(C)c1ccc(OCC(C)OS(=O)OCCCl)cc1                                                           :     22.5789:     25.6000:     23.2822:      2.3178:      7.1185:     YES     : 279
-:Clc1ccc(cc1)C(C(Cl)Cl)c2ccc(Cl)cc2                                                            :     24.1616:     26.5900:     25.1313:      1.4587:      1.1086:     YES     : 282
-:CSc1ccc(OP(=S)(OCC)SCCC)cc1                                                                   :     25.3426:     26.8700:     26.5110:      0.3590:      3.1155:     YES     : 283
-:Clc1ccc(c(Cl)c1)[C@]3(Cn2ncnc2)OC[C@@H](CC)O3                                                 :     22.5446:     26.8100:     23.2422:      3.5678:     19.1113:     NO      : 284
-:O=S(C)c1ccc(OP(=S)(OCC)OCC)cc1                                                                :     24.6829:     27.9400:     25.7403:      2.1997:      1.1211:     YES     : 286
-:CCCN(CCC)C(=O)SCC                                                                             :     12.4107:      8.5400:     11.4029:     -2.8629:      2.0777:     YES     : 295
-:N#Cc1c(Cl)cccc1Cl                                                                             :     12.8093:      9.7500:     11.8686:     -2.1186:      5.0437:     YES     : 296
-:Clc1cc(NC(=O)N(C)OC)ccc1Br                                                                    :     23.2844:     24.3700:     24.1065:      0.2635:      3.0873:     YES     : 314
-:Clc2ccccc2C(c1ccc(Cl)cc1)C(Cl)(Cl)Cl                                                          :     22.8702:     25.5600:     23.6226:      1.9374:      4.0970:     YES     : 317
-:CCOP(=S)(OCC)Oc1ncn(n1)c2ccccc2                                                               :     24.6827:     28.2300:     25.7400:      2.4900:      6.1423:     YES     : 319
-:S=P(OCC)(Oc1ccc(cc1)[N+]([O-])=O)c2ccccc2                                                     :     26.2434:     30.0600:     27.5634:      2.4966:      6.1213:     YES     : 322
-:CN(C)C2=NC(=O)N(C1CCCCC1)C(=O)N2C                                                             :     21.9580:     30.1400:     22.5569:      7.5831:     13.1307:     YES     : 323
-:c1cc(ccc1)c2ccccc2                                                                            :     17.3744:      9.0000:     17.2019:     -8.2019:      0.0636:     YES     : 325
-:Cl[C@@H]1[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@H](Cl)[C@@H]1Cl                                       :     20.2343:     17.4800:     20.5431:     -3.0631:      4.0991:     YES     : 327
-:ClC2=C(Cl)C3(Cl)C1C=CC(Cl)C1C2(Cl)C3(Cl)Cl                                                    :     18.9413:     18.4900:     19.0324:     -0.5424:     23.1112:     NO      : 330
-:COP(=S)(OC)SCC(=O)N(C)C=O                                                                     :     21.1388:     21.4200:     21.5998:     -0.1798:      0.1173:     YES     : 332
-:Cc2ccc(/N=C/N(C)/C=N/c1ccc(C)cc1C)c(C)c2                                                      :     22.1731:     30.2900:     22.8081:      7.4819:     30.1065:     NO      : 341
-:CCC\C(=N\OCC)C=1C(=O)CC(CC=1O)C2CCCSC2                                                        :     24.9485:     33.0500:     26.0507:      6.9993:     25.1470:     NO      : 343
-:Clc1c(OC)c(Cl)c(Cl)c(Cl)c1Cl                                                                  :     18.3789:     15.1900:     18.3755:     -3.1855:      0.0777:     YES     : 345
-:n1c3ccccc3nc1c2ccco2                                                                          :     17.8355:     22.1000:     17.7406:      4.3594:     12.0752:     YES     : 357
-:O=C(c1ccc(Br)cc1)c2ccc(Br)cc2                                                                 :     22.9690:     25.3000:     23.7380:      1.5620:     12.0772:     YES     : 359
-:CC1CS\C(=N/P(=O)(OCC)OCC)S1                                                                   :     16.4871:     25.2900:     16.1653:      9.1247:     19.0824:     NO      : 360
-:Cc1cc(ccc1S(=O)(C)=O)OP(=S)(OC)OC                                                             :     27.2237:     28.5500:     28.7087:     -0.1587:      4.1244:     YES     : 365
-:BrC2CC(Cn1cncn1)(OC2)c3ccc(Cl)cc3Cl                                                           :     21.9718:     29.9000:     22.5730:      7.3270:     19.1218:     NO      : 367
#:Clc1nc(NCC)nc(NCC)n1                                                                          :     17.1012:     17.8500:     16.8827:      0.9673:      7.0873:     YES     : 2
#:COP(=S)(NCC)OC(\C)=C/C(=O)OC(C)C                                                              :     16.9624:     17.9700:     16.7205:      1.2495:     16.1173:     YES     : 3
#:Clc1cc(Cl)ccc1OP(=S)(OCC)OCC                                                                  :     23.2215:     18.8000:     24.0330:     -5.2330:      3.0952:     YES     : 4
#:Clc2nc(NC1CC1)nc(NC(C)C)n2                                                                    :     18.4971:     20.1800:     18.5135:      1.6665:     16.0988:     YES     : 6
#:O=C2c1ccccc1C(=O)c3ccccc23                                                                    :     23.6454:     21.4900:     24.5282:     -3.0382:      7.0894:     YES     : 10
#:ClC(Cl)C(=O)N(CC=C)CC=C                                                                       :     12.7460:      9.7400:     11.7946:     -2.0546:      5.0830:     YES     : 13
#:CSc1nc(NC(C)C)nc(NC(C)C)n1                                                                    :     22.0412:     20.1300:     22.6540:     -2.5240:      8.1222:     YES     : 19
#:CCSCSP(=S)(OCC)OCC                                                                            :     16.6826:     15.4600:     16.3936:     -0.9336:      5.0769:     YES     : 21
#:Nc1nc(NC(C)C)nc(Cl)n1                                                                         :     15.6463:     16.7600:     15.1829:      1.5771:      7.0895:     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                         :     21.0342:     23.2900:     21.4776:      1.8124:     24.1089:     NO      : 30
#:O=C(OCC)C(SP(=S)(OC)OC)c1ccccc1                                                               :     25.9839:     23.3000:     27.2602:     -3.9602:      3.1212:     YES     : 31
#:Clc1cc(Cl)ccc1OP(=S)(OCC)SCCC                                                                 :     26.5676:     24.0400:     27.9422:     -3.9022:      3.1082:     YES     : 33
#:Clc1cc(cc(Cl)c1)N2C(=O)C3(C)CC3(C)C2=O                                                        :     24.2304:     24.3600:     25.2116:     -0.8516:     20.1024:     NO      : 36
#:O=C1SC(=NN1CSP(=S)(OC)OC)OC                                                                   :     19.0366:     24.4900:     19.1438:      5.3462:     15.1088:     YES     : 37
#:Clc2cc(Cl)ccc2Oc1ccc(OC(C)C(=O)OC)cc1                                                         :     25.2854:     28.0800:     26.4442:      1.6358:      4.1285:     YES     : 43
#:Cl\C(Cl)=C/[C@@H]3[C@@H](C(=O)OCc2cccc(Oc1ccccc1)c2)C3(C)C                                    :     25.7776:     31.6800:     27.0192:      4.6608:     23.1593:     NO      : 54
#:Cl\C=C(\Cl)CSC(=O)N(C(C)C)C(C)C                                                               :     12.1234:     15.2900:     11.0672:      4.2228:     17.0924:     YES     : 64
#:Clc1cc(NC(=O)OC(C)C)ccc1                                                                      :     21.7517:     15.4900:     22.3159:     -6.8259:      0.0868:     YES     : 66
#:CC(C)(C)SCSP(=S)(OCC)OCC                                                                      :     17.3717:     16.8300:     17.1987:     -0.3687:      4.1045:     YES     : 69
#:Clc1nc(NC(C)C)nc(NC(C)C)n1                                                                    :     22.7801:     17.6700:     23.5173:     -5.8473:      5.1250:     YES     : 71
#:S=P(Oc1ccc(cc1)C#N)(OC)OC                                                                     :     15.8295:     18.7300:     15.3970:      3.3330:     11.0790:     YES     : 74
#:Clc1cc(Cl)c(Cl)nc1OP(=S)(OC)OC                                                                :     21.6241:     19.3800:     22.1667:     -2.7867:      6.0989:     YES     : 75
#:ClCC(=O)N(CCOC)c1c(C)cccc1C                                                                   :     18.4727:     19.8000:     18.4850:      1.3150:      3.0862:     YES     : 77
#:ClCC(=O)N(COC)c1c(cccc1CC)CC                                                                  :     20.8537:     20.0300:     21.2667:     -1.2367:      4.0961:     YES     : 78
#:CCCOP(=S)(OP(=S)(OCCC)OCCC)OCCC                                                               :     26.2792:     20.6200:     27.6052:     -6.9852:      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                :     18.0971:     21.6300:     18.0462:      3.5838:     28.1265:     NO      : 83
#:Clc1cc(ccc1OP(=O)(NC)OC)C(C)(C)C                                                              :     25.9760:     22.9300:     27.2510:     -4.3210:      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                          :     21.0112:     23.5500:     21.4508:      2.0992:     24.1108:     NO      : 91
#:O=P(OC)(OC)OC(\C)=C\C(=O)OC(C)c1ccccc1                                                        :     21.1729:     23.9400:     21.6396:      2.3004:     18.1247:     NO      : 94
#:Clc1cc(C(=C\Cl)\OP(=O)(OOC)OOC)c(Cl)cc1Cl                                                     :     23.9096:     24.3600:     24.8368:     -0.4768:     19.1045:     NO      : 96
#:OC(CCCC)(Cn1cncn1)c2ccc(Cl)cc2Cl                                                              :     24.2611:     24.9200:     25.2476:     -0.3276:     10.1269:     YES     : 100
#:O[C@H]([C@H](Cc1ccc(Cl)cc1)n2cncn2)C(C)(C)C                                                   :     19.6203:     25.2100:     19.8258:      5.3842:     11.1286:     YES     : 102
#:OC(c1ccc(Cl)cc1)(c2ccc(Cl)cc2)C(=O)OC(C)C                                                     :     25.6427:     25.8500:     26.8617:     -1.0117:      3.1337:     YES     : 105
#:Clc1ccc(cc1Cl)N(C(=O)c2ccccc2)[C@@H](C)C(=O)OCC                                               :     29.3108:     29.4000:     31.1471:     -1.7471:      2.1685:     YES     : 118
#:COP(=S)(OC)O\C=C(/C)C(=O)OC                                                                   :     12.6701:     11.8600:     11.7059:      0.1541:     13.1017:     YES     : 129
#:Cl/C(Cl)=C(/Cl)CSC(=O)N(C(C)C)C(C)C                                                           :     14.7030:     17.1200:     14.0809:      3.0391:     18.0967:     NO      : 135
#:CSc1nc(NCC)nc(NC(C)C)n1                                                                       :     18.9297:     20.1100:     19.0189:      1.0911:      9.0991:     YES     : 143
#:O=[N+]([O-])c1ccc(cc1Cl)OP(=S)(OC)OC                                                          :     25.8866:     22.8600:     27.1466:     -4.2866:      2.1132:     YES     : 153
#:O=C2CC(OC(=O)C1C(/C=C(\C)C)C1(C)C)C(C)=C2CC#C                                                 :     21.1713:     23.1100:     21.6378:      1.4722:     29.1506:     NO      : 154
#:CCOP(=S)(OCC)SCC(=O)N(C)C(=O)OCC                                                              :     21.4149:     23.4600:     21.9224:      1.5376:      0.1460:     YES     : 156
#:FC(F)C(F)(F)OCC(Cn1cncn1)c2ccc(Cl)cc2Cl                                                       :     11.2866:     23.3500:     10.0897:     13.2603:     18.1585:     NO      : 157
#:Clc2cccc(F)c2CN(CC)c1c(cc(cc1[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O                               :     20.7532:     24.1000:     21.1494:      2.9506:     12.2090:     YES     : 158
#:CC(C)(C)C(O)C(Oc1ccc(Cl)cc1)n2cncn2                                                           :     22.0012:     24.2200:     22.6074:      1.6126:      9.1219:     YES     : 159
#:C[Si](Cn1cncn1)(c2ccc(F)cc2)c3ccc(F)cc3                                                       :     20.5789:     26.1900:     20.9457:      5.2443:     17.1550:     YES     : 163
#:CC(C)(C)c1ccc(cc1)CCOc3ncnc2ccccc23                                                           :     24.4906:     28.9700:     25.5156:      3.4544:      9.1352:     YES     : 167
#:CC(C)(C)N2N=CC(SCc1ccc(cc1)C(C)(C)C)=C(Cl)C2=O                                                :     26.3278:     31.8600:     27.6620:      4.1980:     15.1625:     YES     : 174
#:Clc2cc(ccc2Oc1cc(C(=O)OCC(=O)OCC)c(cc1)[N+]([O-])=O)C(F)(F)F                                  :     24.9456:     32.0100:     26.0473:      5.9627:     11.1981:     YES     : 175
#:CC(C)COP(=O)(OCC(C)C)OCC(C)C                                                                  :     13.1743:     11.6500:     12.2950:     -0.6450:      1.1176:     YES     : 184
#:Nc1c(Cl)c(C)cc(Cl)c1Cl                                                                        :     16.9285:     14.2200:     16.6810:     -2.4610:      1.0618:     YES     : 189
#:COc1nc(NCC)nc(NCC)n1                                                                          :     18.1728:     16.6900:     18.1346:     -1.4446:      8.0884:     YES     : 194
#:COc1nc(NCC)nc(NC(C)C)n1                                                                       :     20.7403:     16.7000:     21.1342:     -4.4342:      7.1030:     YES     : 195
#:Clc1nc(NCC)nc(n1)N(CC)CC                                                                      :     17.4340:     17.5300:     17.2715:      0.2585:      9.0958:     YES     : 197
#:O=[N+]([O-])c1cc(cc(c1)C(=O)OC(C)C)C(=O)OC(C)C                                                :     21.6123:     21.6900:     22.1529:     -0.4629:      2.1540:     YES     : 219
#:CC(C)NP(=O)(OCC)Oc1ccccc1C(=O)OC(C)C                                                          :     23.6257:     22.0400:     24.5052:     -2.4652:      4.1313:     YES     : 221
#:Clc1cc(ccc1OP(=S)(OC)OC)[N+]([O-])=O                                                          :     25.8986:     22.4400:     27.1606:     -4.7206:      4.1073:     YES     : 224
#:S=P(N)(Oc1ccccc1C(=O)OC(C)C)OC                                                                :     19.6565:     22.8700:     19.8680:      3.0020:      6.1061:     YES     : 226
#:Clc1cc(Cl)ccc1C(/OP(=O)(OCC)OCC)=C\Br                                                         :     23.5262:     24.6200:     24.3889:      0.2311:     14.1045:     YES     : 232
#:OC(Cn1cncn1)(c2ccccc2F)c3ccc(F)cc3                                                            :     22.3046:     25.3100:     22.9618:      2.3482:     16.1503:     YES     : 236
#:O=C(OCc2cc(Cc1ccccc1)oc2)[C@@H]3[C@H](/C=C(\C)C)C3(C)C                                        :     24.9394:     27.2600:     26.0400:      1.2200:     32.1456:     NO      : 241
#:O=C(OCC#C)[C@@H](C)Oc1ccc(cc1)Oc2ncc(Cl)cc2F                                                  :     25.1884:     27.7400:     26.3308:      1.4092:     14.1226:     YES     : 244
#:[O-][N+](=O)c1ccc(OP(=O)(OC)OC)cc1                                                            :     21.8851:     19.8300:     22.4717:     -2.6417:      0.1052:     YES     : 256
#:COc1nc(NCC)nc(N[C@H](C)CC)n1                                                                  :     20.3306:     18.3600:     20.6555:     -2.2955:      7.1164:     YES     : 263
#:O=C(Oc1cc(C)c(c(C)c1)N(C)C)NC                                                                 :     22.2861:     18.8300:     22.9401:     -4.1101:      1.1033:     YES     : 264
#:Cc1cc(ccc1SC)OP(=S)(OC)OC                                                                     :     21.4630:     21.5300:     21.9786:     -0.4486:      4.0991:     YES     : 270
#:[O-][N+](=O)c1ccc(OP(=O)(OCC)OCC)cc1                                                          :     22.5692:     21.5700:     23.2709:     -1.7009:      0.1106:     YES     : 271
#:S=P(Oc1ccc(cc1)[N+]([O-])=O)(OCC)OCC                                                          :     21.9539:     22.3200:     22.5521:     -0.2321:      6.0956:     YES     : 273
#:CCN(CC)C(=O)C(C)Oc2cccc1ccccc12                                                               :     21.1244:     24.8400:     21.5829:      3.2571:      5.1025:     YES     : 277
#:CCCCN(CCCC)SN(C)C(=O)Oc1cccc2CC(C)(C)Oc12                                                     :     29.3515:     28.7000:     31.1945:     -2.4945:      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~~:     13.4126:     28.7200:     12.5734:     16.1466:     49.0829:     NO      : 288
#:CCOP(=S)(OCC)OC=1C=CC(=O)N(N=1)c2ccccc2                                                       :     24.5879:     30.1700:     25.6294:      4.5406:     10.1712:     YES     : 291
#:O=P(OC)(OC)OC(/C)=C/C(=O)OC                                                                   :     11.2925:     11.2300:     10.0965:      1.1335:     17.0932:     YES     : 297
#:CCCSP(=O)(SCCC)OCC                                                                            :     16.9394:     14.4000:     16.6936:     -2.2936:      3.0892:     YES     : 299
#:CSc1nc(NCC)nc(NC(C)(C)C)n1                                                                    :     20.1717:     20.6100:     20.4699:      0.1401:      9.1132:     YES     : 306
#:Clc2cc(OP(=S)(OC)c1ccccc1)c(Cl)cc2Br                                                          :     27.7534:     30.1900:     29.3275:      0.8625:      4.1252:     YES     : 321
#:CCOP(=S)(OCC)SCN1N=Nc2ccccc2C1=O                                                              :     28.7707:     32.0100:     30.5160:      1.4940:     12.1570:     YES     : 324
#:O=C1C(=NN=C(SC)N1N)C(C)(C)C                                                                   :     17.0611:     20.3300:     16.8358:      3.4942:     13.1432:     YES     : 331
#:O=C2CC(OC(=O)[C@@H]1[C@@H](/C=C(\C)C)C1(C)C)C(C)=C2CC=C                                       :     20.1093:     22.2900:     20.3970:      1.8930:     27.1542:     NO      : 333
#:Clc2ccccc2/C(=C(/Cl)Cl)c1ccc(Cl)cc1                                                           :     22.6803:     22.6400:     23.4007:     -0.7607:     15.0770:     YES     : 334
#:OC(c1ccc(Cl)cc1)(c2ccc(Cl)cc2)C(=O)OCC                                                        :     24.0361:     25.9000:     24.9847:      0.9153:      3.1180:     YES     : 336
#:OC(\C(=C/c1ccc(Cl)cc1Cl)n2cncn2)C(C)(C)C                                                      :     21.1696:     27.0300:     21.6357:      5.3943:     23.1228:     NO      : 338
#:COc1c(cc(c(C)c1[N+]([O-])=O)[N+]([O-])=O)C(C)(C)C                                             :     27.1661:     18.6200:     28.6414:    -10.0214:      3.1350:     YES     : 349
#:CCCN(CCC)C(=O)SCc1ccccc1                                                                      :     18.6076:     19.5100:     18.6427:      0.8673:      3.0889:     YES     : 350
#:Clc1ccc(NC(=O)C(C)(C)CCC)cc1                                                                  :     23.4625:     20.0200:     24.3145:     -4.2945:      1.1001:     YES     : 352
#:ClC2=C(Cl)[C@@]3(Cl)C1C(C(Cl)OC1Cl)[C@]2(Cl)C3(Cl)Cl                                          :     20.1243:     20.5500:     20.4146:      0.1354:     25.1070:     NO      : 353
#:Clc1cc(OP(=S)(CC)OCC)c(Cl)cc1Cl                                                               :     24.7527:     21.1000:     25.8218:     -4.7218:      0.1149:     YES     : 354
#:Clc1c(C(=O)OC)c(Cl)c(Cl)c(C(=O)OC)c1Cl                                                        :     22.5104:     21.2500:     23.2022:     -1.9522:      0.1202:     YES     : 355
#:ClC2=C(Cl)[C@@]3(Cl)[C@@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H]1[C@]2(Cl)C3(Cl)Cl                :     22.8726:     23.6200:     23.6253:     -0.0053:     25.1180:     NO      : 358
#:Clc2cc(c1cc(Cl)c(Cl)cc1Cl)c(Cl)cc2Cl                                                          :     24.3501:     25.6400:     25.3516:      0.2884:      3.0937:     YES     : 361
#:OC(C(Cc1ccc(Cl)cc1Cl)n2cncn2)C(C)(C)C                                                         :     19.0600:     25.9500:     19.1712:      6.7788:     13.1274:     YES     : 362
#:O=P(Oc1ccccc1)(Oc2ccccc2)Oc3ccccc3                                                            :     26.4239:     28.6500:     27.7743:      0.8757:      8.1222:     YES     : 366
