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=7
The number of active SMILES attributes (ASA) =121

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%) =100

Defect of Split = 471.33

Intercept (c0) and slope (c1) calculated for each set individually:
Training set   : c0=  -1.24587 c1=   0.95751
InvTraining set: c0=  -1.64424 c1=   1.01870
Calibration set: c0=   6.50711 c1=   0.64212

Slope and intesept calculated with training set give the model:

Endpoint =  -1.2458723 ( 0.1781924) +    0.9575134 ( 0.0064363) * DCW(7,15)

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          =    0.4922
r02         =    0.4323
rr02        =    0.3765
(r2-r02)/r2 =    0.1216 should be < 0.1 [1]
(r2-rr02)/r2=    0.2350 should be < 0.1 [1]
k           =    0.9840 should be 0.85 <  k < 1.15 [1]
kk          =    0.9875 should be 0.85 < kk < 1.15 [1]
Rm2(test)   =    0.3717 should be > 0.5 [2]

n           =      90
r2          =    0.4922
r02         =    0.3765
rr02        =    0.4323
(r2-r02)/r2 =    0.2350 should be < 0.1 [1]
(r2-rr02)/r2=    0.1216 should be < 0.1 [1]
k           =    0.9875 should be 0.85 <  k < 1.15 [1]
kk          =    0.9840 should be 0.85 < kk < 1.15 [1]
R*m2(test)  =    0.3248 should be > 0.5 [2]

Average Rm2 = 0.3483 should be larger 0.5 [3]
Delta Rm2 = 0.0469 should be lower 0.2 [3]
$$$
        :  n :  R2   :  CCC  :  IIC  :  CII  :  Q2   : 5-fold:  Q2F1 :  Q2F2 :  Q2F3 : <Rm2> :  RMSE  :    MAE :  F     
       A:  92: 0.6954: 0.8203: 0.8339: 0.8370: 0.6829: 0.6794:       :       :       :       :    3.86:    2.95:      205
       P:  87: 0.6756: 0.7830: 0.6334: 0.8118: 0.6615: 0.6559:       :       :       :       :    4.13:    3.24:      177
       C:  90: 0.4922: 0.7007: 0.6295: 0.7252: 0.4572: 0.4494: 0.3835: 0.3731: 0.6981: 0.3483:    3.84:    2.83:       85

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 ] =      20.4547
 AD = Applicability domain

 :SMILES                                                                                        :   DCW(7,15):        Expr:        Calc:   Expr-Calc:DefectSMILES:     AD      : ID 
+:CCc1nc(OCC)cc(OP(=S)(OC)OC)n1                                                                 :     20.3918:     17.9200:     18.2795:     -0.3595:      7.1341:     YES     : 1
+:Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@@H]1Cl                                        :     24.1753:     20.3100:     21.9023:     -1.5923:     11.0768:     YES     : 7
+:CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC                                                              :     23.7801:     21.5400:     21.5239:      0.0161:      4.1348:     YES     : 11
+:CCOP(=S)(OCC)SCCl                                                                             :     19.4142:     10.5300:     17.3435:     -6.8135:      4.0709:     YES     : 14
+:c1ccccc1Nc2ccccc2                                                                             :     18.9541:     14.5500:     16.9029:     -2.3529:      4.0569:     YES     : 17
+:[O-][N+](=O)c1cc(cc([N+]([O-])=O)c1N(CC(=C)C)CC)C(F)(F)F                                      :     14.0917:     15.0000:     12.2471:      2.7529:     14.1761:     YES     : 20
+:Clc2ccccc2CN1OCC(C)(C)C1=O                                                                    :     22.2142:     17.0000:     20.0245:     -3.0245:     10.0975:     YES     : 24
+:Cc1cc(OP(=S)(OCC)OCC)nc(n1)C(C)C                                                              :     21.1912:     17.1400:     19.0449:     -1.9049:      7.1398:     YES     : 25
+:Clc1ccc(NC(=O)N(C)OC)cc1Cl                                                                    :     27.8185:     22.4400:     25.3907:     -2.9507:      0.0945:     YES     : 27
+:O=C2OC(=NN2c1cc(OC(C)C)c(Cl)cc1Cl)C(C)(C)C                                                    :     29.6051:     25.0600:     27.1014:     -2.0414:     12.1541:     YES     : 38
+:O=C(Nc1ccccc1)c2ccccc2I                                                                       :     23.9677:     29.1400:     21.7035:      7.4365:      6.0749:     YES     : 46
+:OC(Cn1cncn1)(CCc2ccc(Cl)cc2)C(C)(C)C                                                          :     28.5990:     29.5100:     26.1381:      3.3719:     12.1403:     YES     : 49
+:CC=1OCCS(=O)(=O)C=1C(=O)Nc2ccccc2                                                             :     24.5496:     31.0000:     22.2607:      8.7393:     13.1128:     YES     : 52
+:Cl\C(Cl)=C/C3C(C(=O)OC(C#N)c2cccc(Oc1ccccc1)c2)C3(C)C                                         :     29.8543:     33.1900:     27.3400:      5.8500:     30.1620:     NO      : 55
+:CC(C)CN(CC(C)C)C(=O)SCC                                                                       :     15.7077:      9.4900:     13.7944:     -4.3044:      1.1108:     YES     : 57
+:ClC(Cl)(Cl)c1cccc(Cl)n1                                                                       :     13.6461:     10.8900:     11.8205:     -0.9305:      6.0497:     YES     : 59
+:Clc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl                                                                  :     20.8719:     14.6900:     18.7392:     -4.0492:      0.0616:     YES     : 62
+:S=P(SC1OCCOC1SP(=S)(OCC)OCC)(OCC)OCC                                                          :     28.4507:     17.5100:     25.9961:     -8.4861:     15.1531:     YES     : 70
+:Clc1cc(cc(Cl)c1N)[N+]([O-])=O                                                                 :     20.0497:     17.8900:     17.9519:     -0.0619:      5.0755:     YES     : 72
+:CC(C)OC(=O)\C=C(/C)\C=C\C[C@@H](C)CCCC(C)(C)OC                                                :     17.2705:     21.7100:     15.2908:      6.4192:     27.1478:     NO      : 85
+:CN(C)S(=O)(=O)N(SC(Cl)(Cl)F)c1ccccc1                                                          :     21.4186:     21.6800:     19.2627:      2.4173:      8.1096:     YES     : 87
+:CS(=O)(=O)Oc1cc2c(cc1)OC(OCC)C2(C)C                                                           :     20.7638:     21.8400:     18.6357:      3.2043:      5.1411:     YES     : 88
+:Clc2cc(Cl)ccc2Oc1ccc(cc1)[N+]([O-])=O                                                         :     26.5890:     26.1200:     24.2134:      1.9066:      8.0759:     YES     : 106
+:CSc1cc(Cl)c(cc1Cl)OP(=O)(OCC)OCC                                                              :     28.8410:     26.5200:     26.3697:      0.1503:      4.1064:     YES     : 108
+:Fc1ccc(cc1Cl)N(C(=O)c2ccccc2)[C@@H](C)C(=O)OC(C)C                                             :     31.0061:     26.7000:     28.4429:     -1.7429:      5.1707:     YES     : 110
+:Clc1ccc(SCSP(=S)(OCC)OCC)cc1                                                                  :     28.4882:     27.1900:     26.0319:      1.1581:      5.0994:     YES     : 112
+:O=S(=O)(Cc1ccc(Cl)cc1)c2ccc(Cl)cc2                                                            :     29.3418:     28.8800:     26.8493:      2.0307:      3.1015:     YES     : 115
+:CCOP(=S)(OCC)SCN1c2ccc(Cl)cc2OC1=O                                                            :     34.6940:     31.2200:     31.9741:     -0.7541:     12.1290:     YES     : 120
+:OC(c1ccccc1Cl)(c2cncnc2)c3ccc(Cl)cc3                                                          :     34.9501:     31.6500:     32.2193:     -0.5693:      7.1490:     YES     : 122
+:O=C(N(CCOc1c(Cl)cc(Cl)cc1Cl)C(C)C)n2ccnc2                                                     :     34.7345:     33.0700:     32.0129:      1.0571:      8.1437:     YES     : 123
+:CCOP(=S)(OCC)Oc1ccc2c(c1)OC(=O)C(Cl)=C2C                                                      :     37.6145:     33.2200:     34.7705:     -1.5505:      6.1568:     YES     : 124
+:COP(=O)(OC)O\C=C(\Cl)Cl                                                                       :     14.0761:      7.8000:     12.2322:     -4.4322:     15.0663:     YES     : 126
+:O=C(SCCC)N(CCC)CCC                                                                            :     17.6360:      9.8200:     15.6408:     -5.8208:      0.0960:     YES     : 127
+:Nc1cc(Cl)cc(Cl)c1                                                                             :     14.2405:     11.2000:     12.3896:     -1.1896:      2.0345:     YES     : 128
+:Oc2ccccc2c1ccccc1                                                                             :     17.0948:     12.4700:     15.1226:     -2.6526:      2.0522:     YES     : 130
+:O=C1NC(=O)[C@@H]2CC=CC[C@H]12                                                                 :     18.1148:     13.3900:     16.0993:     -2.7093:     12.0760:     YES     : 131
+:O=C(Oc1ccccc1C(C)CC)NC                                                                        :     19.2251:     14.6000:     17.1624:     -2.5624:      1.0823:     YES     : 132
+:Cc2cc(C)nc(Nc1ccccc1)n2                                                                       :     20.2628:     17.2800:     18.1560:     -0.8760:     10.0752:     YES     : 136
+:CC(C)OP(=O)(SCc1ccccc1)OC(C)C                                                                 :     24.6053:     18.4400:     22.3140:     -3.8740:      3.1102:     YES     : 137
+:Cl[C@@H]1[C@H](Cl)[C@H](Cl)[C@H](Cl)[C@@H](Cl)[C@H]1Cl                                        :     24.1753:     20.7800:     21.9023:     -1.1223:     11.0768:     YES     : 146
+:Clc2ccc(OS(=O)(=O)c1ccccc1)cc2                                                                :     24.1533:     22.5400:     21.8812:      0.6588:      5.0943:     YES     : 151
+:Fc3ccc(NC(=O)c2cccnc2Oc1cccc(c1)C(F)(F)F)c(F)c3                                               :     32.6910:     28.4500:     30.0562:     -1.6062:     17.2063:     YES     : 166
+:CCC\C(=N\OCC)C1=C(O)CC(CC(C)SCC)CC1=O                                                         :     25.8065:     29.6300:     23.4642:      6.1658:     22.1371:     NO      : 170
+:Cl\C(Cl)=C/[C@@H]3[C@H](C(=O)O[C@@H](C#N)c2cccc(Oc1ccccc1)c2)C3(C)C                           :     31.5094:     33.3500:     28.9248:      4.4252:     28.1761:     NO      : 177
+:O=S(CCSP(=S)(OCC)OCC)CC                                                                       :     21.8712:      8.4100:     19.6961:    -11.2861:      4.1018:     YES     : 182
+:Clc1cc(Cl)c(Cl)c(Cl)c1Cl                                                                      :     19.4304:     11.1100:     17.3590:     -6.2490:      0.0535:     YES     : 183
+:Cc1cc(OC(=O)NC)cc(C)c1Br                                                                      :     19.3389:     13.2500:     17.2714:     -4.0214:      3.0849:     YES     : 186
+:S=P(Oc1cnccn1)(OCC)OCC                                                                        :     21.3413:     14.0400:     19.1887:     -5.1487:     10.0835:     YES     : 188
+:COP1(=S)Oc2ccccc2CO1                                                                          :     17.8163:     16.1400:     15.8135:      0.3265:     11.0665:     YES     : 192
+:CN(C)C(=O)NC1CCCCCCC1                                                                         :     18.5158:     17.9500:     16.4832:      1.4668:      4.1036:     YES     : 198
+:Nc1nc(NC(C)CC)nc(Cl)n1                                                                        :     16.1868:     18.3200:     14.2532:      4.0668:     10.0810:     YES     : 201
+:Clc1c(N)cc(Cl)c(Cl)c1Cl                                                                       :     23.9092:     18.5500:     21.6475:     -3.0975:      0.0629:     YES     : 202
+:Cc1cc(ccc1S(=O)(C)=O)OP(=O)(NC(C)C)OCC                                                        :     31.1849:     31.3400:     28.6141:      2.7259:      5.1420:     YES     : 211
+:Clc4ccc(N1C(=O)c3cc(F)ccc3N=C1n2cncn2)c(Cl)c4                                                 :     30.6564:     32.6200:     28.1081:      4.5119:     30.1664:     NO      : 213
+:Clc3ccc(CCC(Cn1cncn1)(C#N)c2ccccc2)cc3                                                        :     38.3148:     34.0200:     35.4411:     -1.4211:     17.1552:     YES     : 214
+:Oc1ccc(CC(C)NC)cc1                                                                            :     20.8461:     21.0100:     18.7146:      2.2954:      0.0633:     YES     : 216
+:CC(C)(C)C1=NN=C(SC)N(/N=C/C(C)C)C1=O                                                          :     22.1478:     21.0600:     19.9610:      1.0990:     28.1216:     NO      : 217
+:Cc3cc(C)nn3c1nc2ccccc2n1                                                                      :     22.7939:     21.7300:     20.5796:      1.1504:     14.0964:     YES     : 220
+:Clc1cc(C)c(OCC(=O)OCCOCCCC)cc1                                                                :     24.1359:     22.6100:     21.8646:      0.7454:      1.1233:     YES     : 225
+:OC(C)(c1ccc(Cl)cc1)c2ccc(Cl)cc2                                                               :     25.2590:     23.2900:     22.9399:      0.3501:      1.0974:     YES     : 228
+:CCCCSP(=O)(SCCCC)SCCCC                                                                        :     29.7704:     24.0800:     27.2597:     -3.1797:      4.1259:     YES     : 230
+:CCOP(=S)(OCC)N2C(=O)c1ccccc1C2=O                                                              :     29.3947:     24.8200:     26.8999:     -2.0799:     10.1122:     YES     : 234
+:Clc1ccc(cc1)C2SC(=O)N(C2C)C(=O)NC3CCCCC3                                                      :     32.6421:     26.4800:     30.0094:     -3.5294:     16.1421:     YES     : 239
+:Clc2ccc(c1cc(Cl)c(Cl)cc1Cl)c(Cl)c2Cl                                                          :     28.7477:     26.8400:     26.2804:      0.5596:      3.0945:     YES     : 240
+:FC(F)(F)c1cc(ccc1)C(c2ccccc2)(c3ccccc3)n4cncn4                                                :     28.9398:     28.3900:     26.4644:      1.9256:     23.1856:     NO      : 246
+:Clc1c(cc(Cl)c(Cl)c1Cl)c2cc(Cl)c(Cl)cc2Cl                                                      :     32.9137:     29.0500:     30.2694:     -1.2194:      2.1124:     YES     : 249
+:O=C1C=3CCCC=3NC(=O)N1C2CCCCC2                                                                 :     26.1183:     29.7000:     23.7627:      5.9373:     19.1438:     YES     : 252
+:O=[N+]([O-])c1c(C)c(C)c(C)c(c1C(C)(C)C)[N+]([O-])=O                                           :     20.4544:     20.4000:     18.3395:      2.0605:      7.1174:     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                        :     15.6975:     19.6700:     13.7847:      5.8853:     37.0964:     NO      : 265
+:O=C1N(C(=O)OC1(C)C=C)c2cc(Cl)cc(Cl)c2                                                         :     27.7177:     20.2900:     25.2942:     -5.0042:      6.1485:     YES     : 267
+:Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@@H](Cl)[C@@H](Cl)[C@H]1Cl                                       :     23.3656:     21.1600:     21.1270:      0.0330:     11.0748:     YES     : 269
+:[O-][N+](=O)c1c(C)c(C)cc([N+]([O-])=O)c1NC(CC)CC                                              :     21.1327:     22.5900:     18.9890:      3.6010:      8.1126:     YES     : 274
+:O=C(Nc1ccccc1)C=2SCCOC=2C                                                                     :     26.1405:     26.2300:     23.7841:      2.4459:     14.0754:     YES     : 281
+:COP(=S)(OC)SCN2C(=O)c1ccccc1C2=O                                                              :     31.8163:     30.4600:     29.2187:      1.2413:     11.1137:     YES     : 292
+:O=C(OCC)c1cn2nc(cc2nc1C)OP(=S)(OCC)OCC                                                        :     33.4498:     31.6000:     30.7828:      0.8172:     12.1543:     YES     : 293
+:ClC1=C(OP(=O)(OC)OC)[C@H]2CC=C[C@@H]12                                                        :     17.2416:     13.7800:     15.2632:     -1.4832:     13.1133:     YES     : 298
+:CCCN(CC1CC1)c2c(cc(cc2[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O                                      :     15.9703:     17.3600:     14.0459:      3.3141:     18.1794:     YES     : 303
+:Clc1ccc(NC(=O)CC)cc1Cl                                                                        :     26.7432:     22.6800:     24.3611:     -1.6811:      0.0756:     YES     : 310
+:ClCC(=O)N(COCCCC)c1c(cccc1CC)CC                                                               :     25.2179:     23.8200:     22.9006:      0.9194:      5.1148:     YES     : 313
+:Clc2ccccc2C(C(Cl)Cl)c1ccc(Cl)cc1                                                              :     26.8862:     24.9400:     24.4980:      0.4420:      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              :     16.4420:     25.1500:     14.4976:     10.6524:     38.1046:     NO      : 316
+:Fc1ccc(cc1Cl)N(C(=O)c2ccccc2)[C@@H](C)C(=O)OC                                                 :     29.5956:     25.9000:     27.0923:     -1.1923:      4.1609:     YES     : 318
+:S=P(OCC)(Oc1ccc(C#N)cc1)c2ccccc2                                                              :     31.0255:     28.4300:     28.4615:     -0.0315:     10.1102:     YES     : 320
+:O=C(SCC)N1CCCCCC1                                                                             :     21.7773:     11.9200:     19.6062:     -7.6862:      4.1082:     YES     : 326
+:[O-][N+](=O)c1ccc(cc1)Oc2ccc(cc2[N+]([O-])=O)C(F)(F)F                                         :     19.6869:     26.5900:     17.6046:      8.9854:     11.1430:     YES     : 337
+:N#Cc3cncc3c1cccc2OC(F)(F)Oc12                                                                 :     27.7260:     28.9300:     25.3021:      3.6279:     19.1267:     YES     : 340
+:Clc1ccc(cc1)[C@H](C(C)C)C(=O)O[C@H](C#N)c3cccc(Oc2ccccc2)c3                                   :     40.8086:     34.6500:     37.8289:     -3.1789:     13.1955:     YES     : 344
+:CC(C)(C)C(=O)N(Cc1ccccc1)C(C)C                                                                :     19.5517:     15.3000:     17.4752:     -2.1752:      3.1090:     YES     : 346
+:Clc2cc(Cl)ccc2c1ccc(Cl)cc1                                                                    :     22.2159:     18.1500:     20.0262:     -1.8762:      2.0671:     YES     : 348
+:Cc1csc(C)c1N(C(C)COC)C(=O)CCl                                                                 :     21.2564:     19.5500:     19.1074:      0.4426:     11.1145:     YES     : 351
+:O=P(N(C)C)(N(C)C)n1nc(nc1N)c2ccccc2                                                           :     25.8900:     27.0200:     23.5441:      3.4759:     15.1518:     YES     : 363
+:Cc1cc(ccc1S(=O)C)OP(=O)(NC(C)C)OCC                                                            :     30.5641:     31.0300:     28.0197:      3.0103:      5.1316:     YES     : 368
-:CC(C)OC(=O)Nc1ccccc1                                                                          :     15.2916:     11.3600:     13.3961:     -2.0361:      3.0635:     YES     : 15
-:CCN(C(=O)SCC)C1CCCCC1                                                                         :     16.8841:     13.5600:     14.9209:     -1.3609:      5.0938:     YES     : 16
-:CCOP(=S)(OCC)Oc1cnc2ccccc2n1                                                                  :     29.2579:     23.1000:     26.7689:     -3.6689:      6.1153:     YES     : 29
-:S=P(SCSP(=S)(OCC)OCC)(OCC)OCC                                                                 :     22.7547:     26.6900:     20.5421:      6.1479:      8.1269:     YES     : 41
-:COc1ccc(cc1)C(c2ccc(OC)cc2)C(Cl)(Cl)Cl                                                        :     29.7604:     29.3800:     27.2501:      2.1299:      7.1171:     YES     : 48
-:FC(F)(F)c1cc(ccc1)N2N=CC(NC)=C(Cl)C2=O                                                        :     26.6556:     29.9900:     24.2772:      5.7128:     21.1260:     NO      : 50
-:O=C(SCCC)N(CCCC)CC                                                                            :     17.6360:     10.1800:     15.6408:     -5.4608:      0.0960:     YES     : 58
-:COc1cc(Cl)c(cc1Cl)OC                                                                          :     19.9539:     11.8500:     17.8603:     -6.0103:      2.0584:     YES     : 60
-:Clc1c([N+]([O-])=O)c(Cl)c(Cl)cc1Cl                                                            :     17.7393:     13.5400:     15.7397:     -2.1997:      4.0657:     YES     : 61
-:[O-][N+](=O)c1cc(cc([N+]([O-])=O)c1N(CCC)CCC)C(F)(F)F                                         :     16.4463:     15.2300:     14.5017:      0.7283:     11.1839:     YES     : 65
-:CCOP(=S)(OCC)OP(=S)(OCC)OCC                                                                   :     27.6440:     15.5500:     25.2237:     -9.6737:      2.1291:     YES     : 67
-:CSc1nc(NC)nc(NC(C)C)n1                                                                        :     21.8127:     19.6400:     19.6401:     -0.0001:     11.0856:     YES     : 76
-:CCN(CC)c1nc(C)cc(OP(=S)(OC)OC)n1                                                              :     24.3782:     20.3000:     22.0966:     -1.7966:      7.1352:     YES     : 79
-:OC(c1ccc(Cl)cc1)(c2ccc(Cl)cc2)C(Cl)(Cl)Cl                                                     :     28.5642:     21.3300:     26.1047:     -4.7747:      6.1048:     YES     : 82
-:CCN(CC)c1nc(C)cc(OP(=S)(OCC)OCC)n1                                                            :     26.3623:     21.5900:     23.9964:     -2.4064:      7.1405:     YES     : 84
-:CN(C)S(=O)(=O)N(SC(Cl)(Cl)F)c1ccc(C)cc1                                                       :     22.9345:     23.4500:     20.7142:      2.7358:      8.1193:     YES     : 92
-:CC1(OC(=O)N(C1=O)c2cc(Cl)cc(Cl)c2)C(=O)OCC                                                    :     26.5240:     23.8300:     24.1513:     -0.3213:      7.1443:     YES     : 93
-:Clc1cc(I)c(Cl)cc1OP(=S)(OC)OC                                                                 :     25.4532:     24.3300:     23.1259:      1.2041:      9.0903:     YES     : 95
-:Brc1cc(Cl)c(OP(=O)(OCC)SCCC)cc1                                                               :     26.8416:     24.6500:     24.4554:      0.1946:      3.1109:     YES     : 97
-:CC(C)(C)/N=C2\SCN(c1ccccc1)C(=O)N2C(C)C                                                       :     29.2244:     24.8700:     26.7368:     -1.8668:     22.1181:     NO      : 99
-:Clc1ccc(cc1)S(=O)(=O)Oc2ccc(Cl)cc2                                                            :     27.9186:     25.0500:     25.4865:     -0.4365:      5.0974:     YES     : 101
-:CSc1nc(NCCCOC)nc(NC(C)C)n1                                                                    :     24.6316:     25.6300:     22.3392:      3.2908:     14.1044:     YES     : 103
-:Clc1cc(OCCOC(=O)C(C)(Cl)Cl)c(Cl)cc1Cl                                                         :     26.2918:     25.6800:     23.9289:      1.7511:      3.1155:     YES     : 104
-:Clc1ccc(cc1)C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl                                                        :     31.3502:     27.2200:     28.7723:     -1.5523:      6.0999:     YES     : 111
-:O=P(Sc1ccccc1)(Sc2ccccc2)OCC                                                                  :     26.0040:     27.9400:     23.6533:      4.2867:     12.0842:     YES     : 114
-:ClC2=C(Cl)[C@]3(Cl)C1COS(=O)(=O)OCC1[C@@]2(Cl)C3(Cl)Cl                                        :     16.7064:     29.0500:     14.7507:     14.2993:     30.1044:     NO      : 116
-:OC(c1ccc(Br)cc1)(c2ccc(Br)cc2)C(=O)OC(C)C                                                     :     26.8835:     29.3000:     24.4954:      4.8046:     15.1246:     YES     : 117
-:COP(=S)(OC)SCN1N=Nc2ccccc2C1=O                                                                :     32.4037:     31.4100:     29.7811:      1.6289:     16.1276:     YES     : 121
-:[O-][N+](=O)c1cc(cc([N+]([O-])=O)c1N(CCCC)CC)C(F)(F)F                                         :     13.4155:     15.2300:     11.5996:      3.6304:     12.1751:     YES     : 133
-:CC(C)n1nc(OP(=S)(OCC)OCC)nc1Cl                                                                :     19.7354:     18.5400:     17.6510:      0.8890:      8.1312:     YES     : 138
-:C[C@@H]2CN(CC(C)Cc1ccc(cc1)C(C)(C)C)C[C@H](C)O2                                               :     24.7575:     19.2200:     22.4598:     -3.2398:      8.1530:     YES     : 139
-:ClCC(=O)N(CCOCCC)c1c(cccc1CC)CC                                                               :     25.0961:     24.6700:     22.7840:      1.8860:      5.1088:     YES     : 160
-:O=C(OC)\C(=N\OC)c2ccccc2COc1ccccc1C                                                           :     31.8889:     25.0400:     29.2881:     -4.2481:     18.1081:     YES     : 161
-:CCCc1cc2OCOc2cc1COCCOCCOCCCC                                                                  :     27.2654:     27.4600:     24.8611:      2.5989:     13.1249:     YES     : 164
-:CC(C)Oc1cccc(c1)NC(=O)c2ccccc2C                                                               :     31.4336:     27.9100:     28.8522:     -0.9422:      3.1129:     YES     : 165
-:O=C(OCC)NCCOc1ccc(cc1)Oc2ccccc2                                                               :     30.6713:     29.5700:     28.1223:      1.4477:      4.1102:     YES     : 169
-:Clc1ccc(cc1)N(C(C)C)C(=O)CSP(=S)(OC)OC                                                        :     33.6519:     30.6800:     30.9763:     -0.2963:      6.1374:     YES     : 171
-:CN(c1ccccc1)C(=O)COc2nc3ccccc3s2                                                              :     32.9467:     31.2900:     30.3010:      0.9890:     12.1108:     YES     : 172
-:Clc1ccc(cc1)Oc2ccc(c(Cl)c2)C4(Cn3ncnc3)OCC(C)O4                                               :     31.0417:     35.4000:     28.4769:      6.9231:     25.1422:     NO      : 178
-:O=C4C=1CCCCC=1C(=O)N4c2cc3c(cc2F)OCC(=O)N3CC#C                                                :     32.5245:     35.5000:     29.8968:      5.6032:     35.1762:     NO      : 179
-:O=C(OCCCCC)COc1cc(c(F)cc1Cl)N3C(=O)C=2CCCCC=2C3=O                                             :     37.6220:     36.3400:     34.7777:      1.5623:     23.1975:     NO      : 180
-:CN(C)P(F)(=O)N(C)C                                                                            :      7.0667:      5.6200:      5.5206:      0.0994:      4.0803:     YES     : 181
-:Clc1ccc(C[C@@H](Cl)C(=O)OC)cc1                                                                :     19.5519:     13.5700:     17.4754:     -3.9054:      0.0789:     YES     : 187
-:CNC(=O)N(C)c1nc2ccccc2s1                                                                      :     24.3424:     16.3400:     22.0623:     -5.7223:      9.0812:     YES     : 193
-:Clc2ccc(Cl)cc2c1ccc(Cl)cc1                                                                    :     22.2159:     18.1900:     20.0262:     -1.8362:      2.0671:     YES     : 200
-:Clc2ccc(Cl)cc2c1cc(Cl)ccc1Cl                                                                  :     23.7547:     19.4800:     21.4996:     -2.0196:      2.0743:     YES     : 207
-:O=C1NCCN1C(=O)NCC(C)C                                                                         :     19.4482:     19.2400:     17.3761:      1.8639:      8.0938:     YES     : 208
-:O=S(C)(=O)c1cc(c(c(c1)[N+]([O-])=O)N(CCC)CCC)[N+]([O-])=O                                     :     27.6248:     30.9200:     25.2052:      5.7148:     10.1533:     YES     : 210
-:Clc1cccc(c1Cl)c2cncc2C#N                                                                      :     28.2787:     32.3700:     25.8313:      6.5387:      9.0831:     YES     : 212
-:Cc1cc(OP(=S)(OCC)OCC)nc(n1)N(C)C                                                              :     22.7985:     20.5900:     20.5840:      0.0060:      7.1372:     YES     : 215
-:CCOP(=S)(OCC)SCS(=O)(=O)CC                                                                    :     22.5972:     23.1500:     20.3912:      2.7588:      3.1066:     YES     : 227
-:FC(F)(F)c1cccc(c1)N2CC(CCl)C(Cl)C2=O                                                          :     20.3696:     24.3100:     18.2583:      6.0517:     19.1133:     YES     : 231
-:ClC(Cl)C(c1ccc(CC)cc1)c2ccc(cc2)CC                                                            :     29.9301:     24.8100:     27.4126:     -2.6026:      3.1158:     YES     : 233
-:O=S(=O)(CCSP(=S)(OCC)OCC)CC                                                                   :     21.9610:     26.1600:     19.7820:      6.3780:      5.1107:     YES     : 238
-:Cc1cc(ccc1S(=O)C)OP(=S)(OC)OC                                                                 :     25.4866:     28.0600:     23.1579:      4.9021:      4.1140:     YES     : 245
-:O=C(O)COc1nc(F)c(Cl)c(N)c1Cl                                                                  :     26.1311:     28.4500:     23.7750:      4.6750:      8.0990:     YES     : 247
-:O=C1C(=NN=C(C)N1N)c2ccccc2                                                                    :     28.1707:     28.6300:     25.7279:      2.9021:     11.1425:     YES     : 248
-:Clc2c(C(=O)NCc1ccc(cc1)C(C)(C)C)n(C)nc2CC                                                     :     25.2596:     29.3200:     22.9406:      6.3794:     12.1537:     YES     : 251
-:[O-][N+](=O)c1cc2c(c(c1C)[N+]([O-])=O)C(C)(C)CC2(C)C                                          :     19.7830:     19.4600:     17.6966:      1.7634:     11.1340:     YES     : 253
-:ClCC(=O)N(CC=C)CC=C                                                                           :     10.6242:      8.7800:      8.9270:     -0.1470:      7.0664:     YES     : 259
-:ClC(Cl)(Cl)c1nc(OCC)sn1                                                                       :     13.7320:     10.4200:     11.9027:     -1.4827:     13.0606:     YES     : 260
-:CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n2cncn2                                                          :     26.3857:     22.2200:     24.0188:     -1.7988:      8.1213:     YES     : 272
-:CN(C)C(=O)SCCCCOc1ccccc1                                                                      :     25.7419:     23.7900:     23.4023:      0.3877:      2.0939:     YES     : 276
-:CC(C)(C)c1ccc(OCC(C)OS(=O)OCCCl)cc1                                                           :     19.8110:     25.6000:     17.7235:      7.8765:      8.1171:     YES     : 279
-:Clc1ccc(cc1)C(C(Cl)Cl)c2ccc(Cl)cc2                                                            :     29.8886:     26.5900:     27.3728:     -0.7828:      2.1053:     YES     : 282
-:CSc1ccc(OP(=S)(OCC)SCCC)cc1                                                                   :     28.6090:     26.8700:     26.1477:      0.7223:      3.1155:     YES     : 283
-:Clc1ccc(c(Cl)c1)[C@]3(Cn2ncnc2)OC[C@@H](CC)O3                                                 :     24.7310:     26.8100:     22.4344:      4.3756:     19.1113:     YES     : 284
-:O=S(C)c1ccc(OP(=S)(OCC)OCC)cc1                                                                :     27.7795:     27.9400:     25.3534:      2.5866:      1.1211:     YES     : 286
-:CCCN(CCC)C(=O)SCC                                                                             :     12.8102:      8.5400:     11.0201:     -2.4801:      2.0777:     YES     : 295
-:N#Cc1c(Cl)cccc1Cl                                                                             :     14.4572:      9.7500:     12.5971:     -2.8471:      5.0437:     YES     : 296
-:Clc1cc(NC(=O)N(C)OC)ccc1Br                                                                    :     26.2796:     24.3700:     23.9172:      0.4528:      3.0873:     YES     : 314
-:Clc2ccccc2C(c1ccc(Cl)cc1)C(Cl)(Cl)Cl                                                          :     27.2515:     25.5600:     24.8478:      0.7122:      7.0863:     YES     : 317
-:CCOP(=S)(OCC)Oc1ncn(n1)c2ccccc2                                                               :     29.1056:     28.2300:     26.6231:      1.6069:      8.1363:     YES     : 319
-:S=P(OCC)(Oc1ccc(cc1)[N+]([O-])=O)c2ccccc2                                                     :     26.4350:     30.0600:     24.0660:      5.9940:      8.1156:     YES     : 322
-:CN(C)C2=NC(=O)N(C1CCCCC1)C(=O)N2C                                                             :     29.4744:     30.1400:     26.9763:      3.1637:     14.1273:     YES     : 323
-:c1cc(ccc1)c2ccccc2                                                                            :     19.7845:      9.0000:     17.6980:     -8.6980:      0.0636:     YES     : 325
-:Cl[C@@H]1[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@H](Cl)[C@@H]1Cl                                       :     23.3656:     17.4800:     21.1270:     -3.6470:     11.0748:     YES     : 327
-:ClC2=C(Cl)C3(Cl)C1C=CC(Cl)C1C2(Cl)C3(Cl)Cl                                                    :     17.6762:     18.4900:     15.6793:      2.8107:     24.1098:     NO      : 330
-:COP(=S)(OC)SCC(=O)N(C)C=O                                                                     :     24.6048:     21.4200:     22.3135:     -0.8935:      1.1164:     YES     : 332
-:Cc2ccc(/N=C/N(C)/C=N/c1ccc(C)cc1C)c(C)c2                                                      :     28.1599:     30.2900:     25.7176:      4.5724:     30.1065:     NO      : 341
-:CCC\C(=N\OCC)C=1C(=O)CC(CC=1O)C2CCCSC2                                                        :     29.8721:     33.0500:     27.3570:      5.6930:     28.1287:     NO      : 343
-:Clc1c(OC)c(Cl)c(Cl)c(Cl)c1Cl                                                                  :     19.4017:     15.1900:     17.3315:     -2.1415:      0.0777:     YES     : 345
-:n1c3ccccc3nc1c2ccco2                                                                          :     20.3223:     22.1000:     18.2130:      3.8870:     12.0752:     YES     : 357
-:O=C(c1ccc(Br)cc1)c2ccc(Br)cc2                                                                 :     25.4507:     25.3000:     23.1235:      2.1765:     12.0772:     YES     : 359
-:CC1CS\C(=N/P(=O)(OCC)OCC)S1                                                                   :     21.9563:     25.2900:     19.7775:      5.5125:     19.0824:     YES     : 360
-:Cc1cc(ccc1S(=O)(C)=O)OP(=S)(OC)OC                                                             :     26.1074:     28.5500:     23.7523:      4.7977:      4.1244:     YES     : 365
-:BrC2CC(Cn1cncn1)(OC2)c3ccc(Cl)cc3Cl                                                           :     25.2919:     29.9000:     22.9714:      6.9286:     20.1167:     YES     : 367
#:Clc1nc(NCC)nc(NCC)n1                                                                          :     20.0909:     17.8500:     17.9915:     -0.1415:     11.0724:     YES     : 2
#:COP(=S)(NCC)OC(\C)=C/C(=O)OC(C)C                                                              :     21.4197:     17.9700:     19.2638:     -1.2938:     17.1164:     YES     : 3
#:Clc1cc(Cl)ccc1OP(=S)(OCC)OCC                                                                  :     27.3212:     18.8000:     24.9145:     -6.1145:      3.0952:     YES     : 4
#:Clc2nc(NC1CC1)nc(NC(C)C)n2                                                                    :     22.8753:     20.1800:     20.6575:     -0.4775:     17.0951:     YES     : 6
#:O=C2c1ccccc1C(=O)c3ccccc23                                                                    :     26.1249:     21.4900:     23.7691:     -2.2791:      7.0894:     YES     : 10
#:ClC(Cl)C(=O)N(CC=C)CC=C                                                                       :     13.3669:      9.7400:     11.5531:     -1.8131:      6.0816:     YES     : 13
#:CSc1nc(NC(C)C)nc(NC(C)C)n1                                                                    :     23.0451:     20.1300:     20.8202:     -0.6902:     11.1097:     YES     : 19
#:CCSCSP(=S)(OCC)OCC                                                                            :     19.6514:     15.4600:     17.5706:     -2.1106:      5.0769:     YES     : 21
#:Nc1nc(NC(C)C)nc(Cl)n1                                                                         :     14.6115:     16.7600:     12.7449:      4.0151:     10.0719:     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                         :     20.0366:     23.2900:     17.9394:      5.3506:     27.1002:     NO      : 30
#:O=C(OCC)C(SP(=S)(OC)OC)c1ccccc1                                                               :     29.0080:     23.3000:     26.5296:     -3.2296:      3.1212:     YES     : 31
#:Clc1cc(Cl)ccc1OP(=S)(OCC)SCCC                                                                 :     32.3667:     24.0400:     29.7457:     -5.7057:      3.1082:     YES     : 33
#:Clc1cc(cc(Cl)c1)N2C(=O)C3(C)CC3(C)C2=O                                                        :     27.2322:     24.3600:     24.8293:     -0.4693:     20.1024:     YES     : 36
#:O=C1SC(=NN1CSP(=S)(OC)OC)OC                                                                   :     26.4592:     24.4900:     24.0892:      0.4008:     16.1064:     YES     : 37
#:Clc2cc(Cl)ccc2Oc1ccc(OC(C)C(=O)OC)cc1                                                         :     28.1885:     28.0800:     25.7450:      2.3350:      4.1285:     YES     : 43
#:Cl\C(Cl)=C/[C@@H]3[C@@H](C(=O)OCc2cccc(Oc1ccccc1)c2)C3(C)C                                    :     27.6568:     31.6800:     25.2359:      6.4441:     23.1593:     NO      : 54
#:Cl\C=C(\Cl)CSC(=O)N(C(C)C)C(C)C                                                               :     14.3316:     15.2900:     12.4768:      2.8132:     17.0924:     YES     : 64
#:Clc1cc(NC(=O)OC(C)C)ccc1                                                                      :     24.8892:     15.4900:     22.5859:     -7.0959:      0.0868:     YES     : 66
#:CC(C)(C)SCSP(=S)(OCC)OCC                                                                      :     20.4579:     16.8300:     18.3428:     -1.5128:      4.1045:     YES     : 69
#:Clc1nc(NC(C)C)nc(NC(C)C)n1                                                                    :     24.8786:     17.6700:     22.5757:     -4.9057:      8.1125:     YES     : 71
#:S=P(Oc1ccc(cc1)C#N)(OC)OC                                                                     :     20.7117:     18.7300:     18.5859:      0.1441:     12.0757:     YES     : 74
#:Clc1cc(Cl)c(Cl)nc1OP(=S)(OC)OC                                                                :     24.1679:     19.3800:     21.8952:     -2.5152:      6.0989:     YES     : 75
#:ClCC(=O)N(CCOC)c1c(C)cccc1C                                                                   :     20.8319:     19.8000:     18.7009:      1.0991:      4.0848:     YES     : 77
#:ClCC(=O)N(COC)c1c(cccc1CC)CC                                                                  :     21.9981:     20.0300:     19.8176:      0.2124:      5.0947:     YES     : 78
#:CCCOP(=S)(OP(=S)(OCCC)OCCC)OCCC                                                               :     32.0995:     20.6200:     29.4898:     -8.8698:      2.1640:     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                :     15.3257:     21.6300:     13.4287:      8.2013:     35.0983:     NO      : 83
#:Clc1cc(ccc1OP(=O)(NC)OC)C(C)(C)C                                                              :     31.4802:     22.9300:     28.8969:     -5.9669:      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                          :     20.8463:     23.5500:     18.7147:      4.8353:     27.1021:     NO      : 91
#:O=P(OC)(OC)OC(\C)=C\C(=O)OC(C)c1ccccc1                                                        :     23.8666:     23.9400:     21.6068:      2.3332:     18.1247:     YES     : 94
#:Clc1cc(C(=C\Cl)\OP(=O)(OOC)OOC)c(Cl)cc1Cl                                                     :     32.1395:     24.3600:     29.5281:     -5.1681:     19.1045:     YES     : 96
#:OC(CCCC)(Cn1cncn1)c2ccc(Cl)cc2Cl                                                              :     28.8370:     24.9200:     26.3659:     -1.4459:     11.1217:     YES     : 100
#:O[C@H]([C@H](Cc1ccc(Cl)cc1)n2cncn2)C(C)(C)C                                                   :     22.2996:     25.2100:     20.1063:      5.1037:     11.1286:     YES     : 102
#:OC(c1ccc(Cl)cc1)(c2ccc(Cl)cc2)C(=O)OC(C)C                                                     :     29.1820:     25.8500:     26.6963:     -0.8463:      3.1337:     YES     : 105
#:Clc1ccc(cc1Cl)N(C(=O)c2ccccc2)[C@@H](C)C(=O)OCC                                               :     34.7839:     29.4000:     32.0602:     -2.6602:      2.1685:     YES     : 118
#:COP(=S)(OC)O\C=C(/C)C(=O)OC                                                                   :     15.8563:     11.8600:     13.9367:     -2.0767:     14.1008:     YES     : 129
#:Cl/C(Cl)=C(/Cl)CSC(=O)N(C(C)C)C(C)C                                                           :     16.6411:     17.1200:     14.6882:      2.4318:     18.0967:     YES     : 135
#:CSc1nc(NCC)nc(NC(C)C)n1                                                                       :     19.4324:     20.1100:     17.3609:      2.7491:     12.0866:     YES     : 143
#:O=[N+]([O-])c1ccc(cc1Cl)OP(=S)(OC)OC                                                          :     26.3602:     22.8600:     23.9944:     -1.1344:      4.1075:     YES     : 153
#:O=C2CC(OC(=O)C1C(/C=C(\C)C)C1(C)C)C(C)=C2CC#C                                                 :     27.0695:     23.1100:     24.6736:     -1.5636:     30.1472:     NO      : 154
#:CCOP(=S)(OCC)SCC(=O)N(C)C(=O)OCC                                                              :     28.0311:     23.4600:     25.5943:     -2.1343:      1.1451:     YES     : 156
#:FC(F)C(F)(F)OCC(Cn1cncn1)c2ccc(Cl)cc2Cl                                                       :     19.3384:     23.3500:     17.2709:      6.0791:     19.1534:     YES     : 157
#:Clc2cccc(F)c2CN(CC)c1c(cc(cc1[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O                               :     22.6247:     24.1000:     20.4176:      3.6824:     16.1978:     YES     : 158
#:CC(C)(C)C(O)C(Oc1ccc(Cl)cc1)n2cncn2                                                           :     24.9980:     24.2200:     22.6900:      1.5300:      9.1219:     YES     : 159
#:C[Si](Cn1cncn1)(c2ccc(F)cc2)c3ccc(F)cc3                                                       :     26.3472:     26.1900:     23.9819:      2.2081:     18.1498:     YES     : 163
#:CC(C)(C)c1ccc(cc1)CCOc3ncnc2ccccc23                                                           :     27.3497:     28.9700:     24.9419:      4.0281:     10.1318:     YES     : 167
#:CC(C)(C)N2N=CC(SCc1ccc(cc1)C(C)(C)C)=C(Cl)C2=O                                                :     33.7926:     31.8600:     31.1110:      0.7490:     16.1591:     YES     : 174
#:Clc2cc(ccc2Oc1cc(C(=O)OCC(=O)OCC)c(cc1)[N+]([O-])=O)C(F)(F)F                                  :     30.3759:     32.0100:     27.8394:      4.1706:     13.1924:     YES     : 175
#:CC(C)COP(=O)(OCC(C)C)OCC(C)C                                                                  :     16.8198:     11.6500:     14.8593:     -3.2093:      2.1167:     YES     : 184
#:Nc1c(Cl)c(C)cc(Cl)c1Cl                                                                        :     16.7970:     14.2200:     14.8375:     -0.6175:      2.0529:     YES     : 189
#:COc1nc(NCC)nc(NCC)n1                                                                          :     19.9713:     16.6900:     17.8770:     -1.1870:     12.0735:     YES     : 194
#:COc1nc(NCC)nc(NC(C)C)n1                                                                       :     21.1462:     16.7000:     19.0019:     -2.3019:     10.0905:     YES     : 195
#:Clc1nc(NCC)nc(n1)N(CC)CC                                                                      :     19.0644:     17.5300:     17.0086:      0.5214:     11.0870:     YES     : 197
#:O=[N+]([O-])c1cc(cc(c1)C(=O)OC(C)C)C(=O)OC(C)C                                                :     21.8660:     21.6900:     19.6911:      1.9989:      5.1450:     YES     : 219
#:CC(C)NP(=O)(OCC)Oc1ccccc1C(=O)OC(C)C                                                          :     25.8189:     22.0400:     23.4761:     -1.4361:      4.1313:     YES     : 221
#:Clc1cc(ccc1OP(=S)(OC)OC)[N+]([O-])=O                                                          :     27.2274:     22.4400:     24.8247:     -2.3847:      6.1017:     YES     : 224
#:S=P(N)(Oc1ccccc1C(=O)OC(C)C)OC                                                                :     21.8058:     22.8700:     19.6335:      3.2365:      6.1061:     YES     : 226
#:Clc1cc(Cl)ccc1C(/OP(=O)(OCC)OCC)=C\Br                                                         :     29.6431:     24.6200:     27.1378:     -2.5178:     14.1045:     YES     : 232
#:OC(Cn1cncn1)(c2ccccc2F)c3ccc(F)cc3                                                            :     27.6081:     25.3100:     25.1893:      0.1207:     17.1452:     YES     : 236
#:O=C(OCc2cc(Cc1ccccc1)oc2)[C@@H]3[C@H](/C=C(\C)C)C3(C)C                                        :     27.6432:     27.2600:     25.2229:      2.0371:     32.1456:     NO      : 241
#:O=C(OCC#C)[C@@H](C)Oc1ccc(cc1)Oc2ncc(Cl)cc2F                                                  :     28.4785:     27.7400:     26.0227:      1.7173:     14.1226:     YES     : 244
#:[O-][N+](=O)c1ccc(OP(=O)(OC)OC)cc1                                                            :     19.9993:     19.8300:     17.9037:      1.9263:      2.0996:     YES     : 256
#:COc1nc(NCC)nc(N[C@H](C)CC)n1                                                                  :     19.4855:     18.3600:     17.4117:      0.9483:     10.1039:     YES     : 263
#:O=C(Oc1cc(C)c(c(C)c1)N(C)C)NC                                                                 :     25.0925:     18.8300:     22.7806:     -3.9506:      1.1033:     YES     : 264
#:Cc1cc(ccc1SC)OP(=S)(OC)OC                                                                     :     24.7606:     21.5300:     22.4627:     -0.9327:      4.0991:     YES     : 270
#:[O-][N+](=O)c1ccc(OP(=O)(OCC)OCC)cc1                                                          :     21.9834:     21.5700:     19.8036:      1.7664:      2.1049:     YES     : 271
#:S=P(Oc1ccc(cc1)[N+]([O-])=O)(OCC)OCC                                                          :     22.7579:     22.3200:     20.5451:      1.7749:      8.0900:     YES     : 273
#:CCN(CC)C(=O)C(C)Oc2cccc1ccccc12                                                               :     24.6660:     24.8400:     22.3722:      2.4678:      5.1025:     YES     : 277
#:CCCCN(CCCC)SN(C)C(=O)Oc1cccc2CC(C)(C)Oc12                                                     :     34.6245:     28.7000:     31.9075:     -3.2075:      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~~:     12.3031:     28.7200:     10.5345:     18.1855:     51.0756:     NO      : 288
#:CCOP(=S)(OCC)OC=1C=CC(=O)N(N=1)c2ccccc2                                                       :     33.7203:     30.1700:     31.0418:     -0.8718:     14.1520:     YES     : 291
#:O=P(OC)(OC)OC(/C)=C/C(=O)OC                                                                   :     13.6816:     11.2300:     11.8544:     -0.6244:     17.0932:     YES     : 297
#:CCCSP(=O)(SCCC)OCC                                                                            :     21.3832:     14.4000:     19.2289:     -4.8289:      4.0868:     YES     : 299
#:CSc1nc(NCC)nc(NC(C)(C)C)n1                                                                    :     20.7379:     20.6100:     18.6109:      1.9991:     12.1007:     YES     : 306
#:Clc2cc(OP(=S)(OC)c1ccccc1)c(Cl)cc2Br                                                          :     32.1783:     30.1900:     29.5653:      0.6247:      4.1252:     YES     : 321
#:CCOP(=S)(OCC)SCN1N=Nc2ccccc2C1=O                                                              :     34.4617:     32.0100:     31.7517:      0.2583:     16.1350:     YES     : 324
#:O=C1C(=NN=C(SC)N1N)C(C)(C)C                                                                   :     23.9261:     20.3300:     21.6637:     -1.3337:     13.1432:     YES     : 331
#:O=C2CC(OC(=O)[C@@H]1[C@@H](/C=C(\C)C)C1(C)C)C(C)=C2CC=C                                       :     29.3667:     22.2900:     26.8731:     -4.5831:     28.1508:     NO      : 333
#:Clc2ccccc2/C(=C(/Cl)Cl)c1ccc(Cl)cc1                                                           :     26.7828:     22.6400:     24.3990:     -1.7590:     15.0770:     YES     : 334
#:OC(c1ccc(Cl)cc1)(c2ccc(Cl)cc2)C(=O)OCC                                                        :     28.0098:     25.9000:     25.5739:      0.3261:      3.1180:     YES     : 336
#:OC(\C(=C/c1ccc(Cl)cc1Cl)n2cncn2)C(C)(C)C                                                      :     24.3728:     27.0300:     22.0914:      4.9386:     23.1228:     NO      : 338
#:COc1c(cc(c(C)c1[N+]([O-])=O)[N+]([O-])=O)C(C)(C)C                                             :     23.5403:     18.6200:     21.2943:     -2.6743:      7.1237:     YES     : 349
#:CCCN(CCC)C(=O)SCc1ccccc1                                                                      :     20.2829:     19.5100:     18.1752:      1.3348:      3.0889:     YES     : 350
#:Clc1ccc(NC(=O)C(C)(C)CCC)cc1                                                                  :     27.9129:     20.0200:     25.4811:     -5.4611:      1.1001:     YES     : 352
#:ClC2=C(Cl)[C@@]3(Cl)C1C(C(Cl)OC1Cl)[C@]2(Cl)C3(Cl)Cl                                          :     17.7235:     20.5500:     15.7247:      4.8253:     26.1056:     NO      : 353
#:Clc1cc(OP(=S)(CC)OCC)c(Cl)cc1Cl                                                               :     27.7014:     21.1000:     25.2786:     -4.1786:      0.1149:     YES     : 354
#:Clc1c(C(=O)OC)c(Cl)c(Cl)c(C(=O)OC)c1Cl                                                        :     25.5045:     21.2500:     23.1751:     -1.9251:      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                :     22.6583:     23.6200:     20.4497:      3.1703:     30.1021:     NO      : 358
#:Clc2cc(c1cc(Cl)c(Cl)cc1Cl)c(Cl)cc2Cl                                                          :     29.3962:     25.6400:     26.9013:     -1.2613:      3.0937:     YES     : 361
#:OC(C(Cc1ccc(Cl)cc1Cl)n2cncn2)C(C)(C)C                                                         :     21.7231:     25.9500:     19.5543:      6.3957:     13.1274:     YES     : 362
#:O=P(Oc1ccccc1)(Oc2ccccc2)Oc3ccccc3                                                            :     31.0955:     28.6500:     28.5285:      0.1215:      8.1222:     YES     : 366
