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=  -0.30470 c1=   1.56583
InvTraining set: c0=   0.10919 c1=   1.60120
Calibration set: c0=   7.40350 c1=   1.02972

Slope and intesept calculated with training set give the model:

Endpoint =  -0.3047013 ( 0.2066669) +    1.5658256 ( 0.0125693) * 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          =    0.3842
r02         =    0.2006
rr02        =    0.2829
(r2-r02)/r2 =    0.4778 should be < 0.1 [1]
(r2-rr02)/r2=    0.2637 should be < 0.1 [1]
k           =    0.9788 should be 0.85 <  k < 1.15 [1]
kk          =    0.9883 should be 0.85 < kk < 1.15 [1]
Rm2(test)   =    0.2196 should be > 0.5 [2]

n           =      90
r2          =    0.3842
r02         =    0.2829
rr02        =    0.2006
(r2-r02)/r2 =    0.2637 should be < 0.1 [1]
(r2-rr02)/r2=    0.4778 should be < 0.1 [1]
k           =    0.9883 should be 0.85 <  k < 1.15 [1]
kk          =    0.9788 should be 0.85 < kk < 1.15 [1]
R*m2(test)  =    0.2619 should be > 0.5 [2]

Average Rm2 = 0.2408 should be larger 0.5 [3]
Delta Rm2 = 0.0423 should be lower 0.2 [3]
$$$
        :  n :  R2   :  CCC  :  IIC  :  CII  :  Q2   : 5-fold:  Q2F1 :  Q2F2 :  Q2F3 : <Rm2> :  RMSE  :    MAE :  F     
       A:  92: 0.6268: 0.7706: 0.6090: 0.8056: 0.6112: 0.6032:       :       :       :       :    4.27:    3.27:      151
       P:  87: 0.5685: 0.7121: 0.5697: 0.7741: 0.5495: 0.5469:       :       :       :       :    4.67:    3.54:      112
       C:  90: 0.3842: 0.6187: 0.5015: 0.7105: 0.3470: 0.3338: 0.2920: 0.2799: 0.6532: 0.2408:    4.12:    3.16:       55

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                                                                 :     12.0382:     17.9200:     18.5450:     -0.6250:      4.1453:     YES     : 1
+:Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@@H]1Cl                                        :     13.9367:     20.3100:     21.5178:     -1.2078:      4.1010:     YES     : 7
+:CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC                                                              :     13.6267:     21.5400:     21.0324:      0.5076:      4.1348:     YES     : 11
+:CCOP(=S)(OCC)SCCl                                                                             :     10.2409:     10.5300:     15.7308:     -5.2008:      1.0755:     YES     : 14
+:c1ccccc1Nc2ccccc2                                                                             :     12.8166:     14.5500:     19.7638:     -5.2138:      3.0657:     YES     : 17
+:[O-][N+](=O)c1cc(cc([N+]([O-])=O)c1N(CC(=C)C)CC)C(F)(F)F                                      :     10.0584:     15.0000:     15.4450:     -0.4450:     10.1874:     YES     : 20
+:Clc2ccccc2CN1OCC(C)(C)C1=O                                                                    :     11.8688:     17.0000:     18.2798:     -1.2798:      8.1097:     YES     : 24
+:Cc1cc(OP(=S)(OCC)OCC)nc(n1)C(C)C                                                              :     12.2847:     17.1400:     18.9310:     -1.7910:      5.1469:     YES     : 25
+:Clc1ccc(NC(=O)N(C)OC)cc1Cl                                                                    :     16.8847:     22.4400:     26.1338:     -3.6938:      0.0945:     YES     : 27
+:O=C2OC(=NN2c1cc(OC(C)C)c(Cl)cc1Cl)C(C)(C)C                                                    :     16.6737:     25.0600:     25.8034:     -0.7434:     12.1541:     YES     : 38
+:O=C(Nc1ccccc1)c2ccccc2I                                                                       :     15.5226:     29.1400:     24.0010:      5.1390:      5.0837:     YES     : 46
+:OC(Cn1cncn1)(CCc2ccc(Cl)cc2)C(C)(C)C                                                          :     14.9159:     29.5100:     23.0510:      6.4590:     11.1454:     YES     : 49
+:CC=1OCCS(=O)(=O)C=1C(=O)Nc2ccccc2                                                             :     19.3927:     31.0000:     30.0608:      0.9392:      9.1400:     YES     : 52
+:Cl\C(Cl)=C/C3C(C(=O)OC(C#N)c2cccc(Oc1ccccc1)c2)C3(C)C                                         :     17.0225:     33.1900:     26.3495:      6.8405:     30.1620:     NO      : 55
+:CC(C)CN(CC(C)C)C(=O)SCC                                                                       :      9.5124:      9.4900:     14.5901:     -5.1001:      1.1108:     YES     : 57
+:ClC(Cl)(Cl)c1cccc(Cl)n1                                                                       :      8.8632:     10.8900:     13.5735:     -2.6835:      3.0584:     YES     : 59
+:Clc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl                                                                  :     12.9607:     14.6900:     19.9894:     -5.2994:      0.0616:     YES     : 62
+:S=P(SC1OCCOC1SP(=S)(OCC)OCC)(OCC)OCC                                                          :     13.2878:     17.5100:     20.5016:     -2.9916:     15.1531:     YES     : 70
+:Clc1cc(cc(Cl)c1N)[N+]([O-])=O                                                                 :     13.2092:     17.8900:     20.3786:     -2.4886:      3.0811:     YES     : 72
+:CC(C)OC(=O)\C=C(/C)\C=C\C[C@@H](C)CCCC(C)(C)OC                                                :     10.2648:     21.7100:     15.7682:      5.9418:     27.1478:     NO      : 85
+:CN(C)S(=O)(=O)N(SC(Cl)(Cl)F)c1ccccc1                                                          :     15.3827:     21.6800:     23.7819:     -2.1019:      6.1169:     YES     : 87
+:CS(=O)(=O)Oc1cc2c(cc1)OC(OCC)C2(C)C                                                           :     14.4579:     21.8400:     22.3338:     -0.4938:      5.1411:     YES     : 88
+:Clc2cc(Cl)ccc2Oc1ccc(cc1)[N+]([O-])=O                                                         :     17.8534:     26.1200:     27.6506:     -1.5306:      6.0815:     YES     : 106
+:CSc1cc(Cl)c(cc1Cl)OP(=O)(OCC)OCC                                                              :     17.1193:     26.5200:     26.5012:      0.0188:      4.1064:     YES     : 108
+:Fc1ccc(cc1Cl)N(C(=O)c2ccccc2)[C@@H](C)C(=O)OC(C)C                                             :     18.2070:     26.7000:     28.2043:     -1.5043:      5.1707:     YES     : 110
+:Clc1ccc(SCSP(=S)(OCC)OCC)cc1                                                                  :     16.8865:     27.1900:     26.1367:      1.0533:      5.0994:     YES     : 112
+:O=S(=O)(Cc1ccc(Cl)cc1)c2ccc(Cl)cc2                                                            :     19.9114:     28.8800:     30.8731:     -1.9931:      3.1015:     YES     : 115
+:CCOP(=S)(OCC)SCN1c2ccc(Cl)cc2OC1=O                                                            :     19.1320:     31.2200:     29.6527:      1.5673:      9.1421:     YES     : 120
+:OC(c1ccccc1Cl)(c2cncnc2)c3ccc(Cl)cc3                                                          :     20.7313:     31.6500:     32.1569:     -0.5069:      6.1527:     YES     : 122
+:O=C(N(CCOc1c(Cl)cc(Cl)cc1Cl)C(C)C)n2ccnc2                                                     :     21.9140:     33.0700:     34.0088:     -0.9388:      7.1474:     YES     : 123
+:CCOP(=S)(OCC)Oc1ccc2c(c1)OC(=O)C(Cl)=C2C                                                      :     21.4183:     33.2200:     33.2326:     -0.0126:      5.1577:     YES     : 124
+:COP(=O)(OC)O\C=C(\Cl)Cl                                                                       :      8.0881:      7.8000:     12.3599:     -4.5599:     14.0672:     YES     : 126
+:O=C(SCCC)N(CCC)CCC                                                                            :     11.0392:      9.8200:     16.9808:     -7.1608:      0.0960:     YES     : 127
+:Nc1cc(Cl)cc(Cl)c1                                                                             :     10.0691:     11.2000:     15.4618:     -4.2618:      1.0433:     YES     : 128
+:Oc2ccccc2c1ccccc1                                                                             :     11.2325:     12.4700:     17.2834:     -4.8134:      2.0522:     YES     : 130
+:O=C1NC(=O)[C@@H]2CC=CC[C@H]12                                                                 :      8.2110:     13.3900:     12.5523:      0.8377:     12.0760:     YES     : 131
+:O=C(Oc1ccccc1C(C)CC)NC                                                                        :     12.1113:     14.6000:     18.6596:     -4.0596:      1.0823:     YES     : 132
+:Cc2cc(C)nc(Nc1ccccc1)n2                                                                       :     13.9353:     17.2800:     21.5156:     -4.2356:      8.0877:     YES     : 136
+:CC(C)OP(=O)(SCc1ccccc1)OC(C)C                                                                 :     14.9736:     18.4400:     23.1413:     -4.7013:      3.1102:     YES     : 137
+:Cl[C@@H]1[C@H](Cl)[C@H](Cl)[C@H](Cl)[C@@H](Cl)[C@H]1Cl                                        :     13.9367:     20.7800:     21.5178:     -0.7378:      4.1010:     YES     : 146
+:Clc2ccc(OS(=O)(=O)c1ccccc1)cc2                                                                :     16.2554:     22.5400:     25.1485:     -2.6085:      5.0943:     YES     : 151
+:Fc3ccc(NC(=O)c2cccnc2Oc1cccc(c1)C(F)(F)F)c(F)c3                                               :     15.4468:     28.4500:     23.8823:      4.5677:     16.2097:     YES     : 166
+:CCC\C(=N\OCC)C1=C(O)CC(CC(C)SCC)CC1=O                                                         :     15.4418:     29.6300:     23.8745:      5.7555:     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                           :     16.1555:     33.3500:     24.9921:      8.3579:     28.1761:     NO      : 177
+:O=S(CCSP(=S)(OCC)OCC)CC                                                                       :     12.8581:      8.4100:     19.8288:    -11.4188:      4.1018:     YES     : 182
+:Clc1cc(Cl)c(Cl)c(Cl)c1Cl                                                                      :     11.9150:     11.1100:     18.3521:     -7.2421:      0.0535:     YES     : 183
+:Cc1cc(OC(=O)NC)cc(C)c1Br                                                                      :     12.3768:     13.2500:     19.0752:     -5.8252:      3.0849:     YES     : 186
+:S=P(Oc1cnccn1)(OCC)OCC                                                                        :     10.8093:     14.0400:     16.6208:     -2.5808:      9.0886:     YES     : 188
+:COP1(=S)Oc2ccccc2CO1                                                                          :      9.7437:     16.1400:     14.9523:      1.1877:     10.0674:     YES     : 192
+:CN(C)C(=O)NC1CCCCCCC1                                                                         :      9.7114:     17.9500:     14.9017:      3.0483:      4.1036:     YES     : 198
+:Nc1nc(NC(C)CC)nc(Cl)n1                                                                        :     11.3033:     18.3200:     17.3943:      0.9257:      7.0987:     YES     : 201
+:Clc1c(N)cc(Cl)c(Cl)c1Cl                                                                       :     14.5275:     18.5500:     22.4428:     -3.8928:      0.0629:     YES     : 202
+:Cc1cc(ccc1S(=O)(C)=O)OP(=O)(NC(C)C)OCC                                                        :     21.0730:     31.3400:     32.6919:     -1.3519:      5.1420:     YES     : 211
+:Clc4ccc(N1C(=O)c3cc(F)ccc3N=C1n2cncn2)c(Cl)c4                                                 :     14.5137:     32.6200:     22.4212:     10.1988:     30.1664:     NO      : 213
+:Clc3ccc(CCC(Cn1cncn1)(C#N)c2ccccc2)cc3                                                        :     19.4374:     34.0200:     30.1308:      3.8892:     16.1603:     YES     : 214
+:Oc1ccc(CC(C)NC)cc1                                                                            :     13.0124:     21.0100:     20.0704:      0.9396:      0.0633:     YES     : 216
+:CC(C)(C)C1=NN=C(SC)N(/N=C/C(C)C)C1=O                                                          :     12.1445:     21.0600:     18.7114:      2.3486:     24.1460:     NO      : 217
+:Cc3cc(C)nn3c1nc2ccccc2n1                                                                      :     13.2480:     21.7300:     20.4394:      1.2906:     12.1052:     YES     : 220
+:Clc1cc(C)c(OCC(=O)OCCOCCCC)cc1                                                                :     14.3652:     22.6100:     22.1887:      0.4213:      1.1233:     YES     : 225
+:OC(C)(c1ccc(Cl)cc1)c2ccc(Cl)cc2                                                               :     15.3908:     23.2900:     23.7946:     -0.5046:      1.0974:     YES     : 228
+:CCCCSP(=O)(SCCCC)SCCCC                                                                        :     16.6197:     24.0800:     25.7189:     -1.6389:      3.1283:     YES     : 230
+:CCOP(=S)(OCC)N2C(=O)c1ccccc1C2=O                                                              :     15.0805:     24.8200:     23.3087:      1.5113:      9.1131:     YES     : 234
+:Clc1ccc(cc1)C2SC(=O)N(C2C)C(=O)NC3CCCCC3                                                      :     20.0358:     26.4800:     31.0679:     -4.5879:     15.1455:     YES     : 239
+:Clc2ccc(c1cc(Cl)c(Cl)cc1Cl)c(Cl)c2Cl                                                          :     16.6214:     26.8400:     25.7214:      1.1186:      3.0945:     YES     : 240
+:FC(F)(F)c1cc(ccc1)C(c2ccccc2)(c3ccccc3)n4cncn4                                                :     13.5447:     28.3900:     20.9039:      7.4861:     22.1890:     NO      : 246
+:Clc1c(cc(Cl)c(Cl)c1Cl)c2cc(Cl)c(Cl)cc2Cl                                                      :     20.0105:     29.0500:     31.0283:     -1.9783:      2.1124:     YES     : 249
+:O=C1C=3CCCC=3NC(=O)N1C2CCCCC2                                                                 :     13.2156:     29.7000:     20.3886:      9.3114:     19.1438:     NO      : 252
+:O=[N+]([O-])c1c(C)c(C)c(C)c(c1C(C)(C)C)[N+]([O-])=O                                           :     16.7388:     20.4000:     25.9053:     -5.5053:      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                        :      6.9333:     19.6700:     10.5517:      9.1183:     36.0978:     NO      : 265
+:O=C1N(C(=O)OC1(C)C=C)c2cc(Cl)cc(Cl)c2                                                         :     15.1543:     20.2900:     23.4243:     -3.1343:      5.1519:     YES     : 267
+:Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@@H](Cl)[C@@H](Cl)[C@H]1Cl                                       :     13.4223:     21.1600:     20.7123:      0.4477:      4.0991:     YES     : 269
+:[O-][N+](=O)c1c(C)c(C)cc([N+]([O-])=O)c1NC(CC)CC                                              :     16.7934:     22.5900:     25.9908:     -3.4008:      4.1238:     YES     : 274
+:O=C(Nc1ccccc1)C=2SCCOC=2C                                                                     :     14.7005:     26.2300:     22.7138:      3.5162:     12.0876:     YES     : 281
+:COP(=S)(OC)SCN2C(=O)c1ccccc1C2=O                                                              :     17.3669:     30.4600:     26.8889:      3.5711:     10.1146:     YES     : 292
+:O=C(OCC)c1cn2nc(cc2nc1C)OP(=S)(OCC)OCC                                                        :     19.2824:     31.6000:     29.8882:      1.7118:     12.1543:     YES     : 293
+:ClC1=C(OP(=O)(OC)OC)[C@H]2CC=C[C@@H]12                                                        :      9.5091:     13.7800:     14.5849:     -0.8049:     10.1269:     YES     : 298
+:CCCN(CC1CC1)c2c(cc(cc2[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O                                      :      7.8710:     17.3600:     12.0200:      5.3400:     14.1907:     YES     : 303
+:Clc1ccc(NC(=O)CC)cc1Cl                                                                        :     16.3011:     22.6800:     25.2200:     -2.5400:      0.0756:     YES     : 310
+:ClCC(=O)N(COCCCC)c1c(cccc1CC)CC                                                               :     15.4530:     23.8200:     23.8920:     -0.0720:      4.1162:     YES     : 313
+:Clc2ccccc2C(C(Cl)Cl)c1ccc(Cl)cc1                                                              :     15.6020:     24.9400:     24.1253:      0.8147:      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              :      9.9046:     25.1500:     15.2041:      9.9459:     33.1255:     NO      : 316
+:Fc1ccc(cc1Cl)N(C(=O)c2ccccc2)[C@@H](C)C(=O)OC                                                 :     17.4484:     25.9000:     27.0165:     -1.1165:      4.1609:     YES     : 318
+:S=P(OCC)(Oc1ccc(C#N)cc1)c2ccccc2                                                              :     17.2351:     28.4300:     26.6824:      1.7476:     10.1102:     YES     : 320
+:O=C(SCC)N1CCCCCC1                                                                             :      9.8286:     11.9200:     15.0852:     -3.1652:      3.1106:     YES     : 326
+:[O-][N+](=O)c1ccc(cc1)Oc2ccc(cc2[N+]([O-])=O)C(F)(F)F                                         :     11.9492:     26.5900:     18.4056:      8.1844:      7.1543:     YES     : 337
+:N#Cc3cncc3c1cccc2OC(F)(F)Oc12                                                                 :     12.8555:     28.9300:     19.8248:      9.1052:     19.1267:     NO      : 340
+:Clc1ccc(cc1)[C@H](C(C)C)C(=O)O[C@H](C#N)c3cccc(Oc2ccccc2)c3                                   :     21.7632:     34.6500:     33.7727:      0.8773:     13.1955:     YES     : 344
+:CC(C)(C)C(=O)N(Cc1ccccc1)C(C)C                                                                :     11.4369:     15.3000:     17.6036:     -2.3036:      2.1123:     YES     : 346
+:Clc2cc(Cl)ccc2c1ccc(Cl)cc1                                                                    :     12.6485:     18.1500:     19.5006:     -1.3506:      2.0671:     YES     : 348
+:Cc1csc(C)c1N(C(C)COC)C(=O)CCl                                                                 :     11.8734:     19.5500:     18.2869:      1.2631:     10.1159:     YES     : 351
+:O=P(N(C)C)(N(C)C)n1nc(nc1N)c2ccccc2                                                           :     15.5529:     27.0200:     24.0484:      2.9716:     13.1606:     YES     : 363
+:Cc1cc(ccc1S(=O)C)OP(=O)(NC(C)C)OCC                                                            :     20.5725:     31.0300:     31.9082:     -0.8782:      5.1316:     YES     : 368
-:CC(C)OC(=O)Nc1ccccc1                                                                          :     11.0926:     11.3600:     17.0643:     -5.7043:      2.0723:     YES     : 15
-:CCN(C(=O)SCC)C1CCCCC1                                                                         :      8.5592:     13.5600:     13.0976:      0.4624:      5.0938:     YES     : 16
-:CCOP(=S)(OCC)Oc1cnc2ccccc2n1                                                                  :     16.1743:     23.1000:     25.0215:     -1.9215:      5.1162:     YES     : 29
-:S=P(SCSP(=S)(OCC)OCC)(OCC)OCC                                                                 :     13.2035:     26.6900:     20.3696:      6.3204:      8.1269:     YES     : 41
-:COc1ccc(cc1)C(c2ccc(OC)cc2)C(Cl)(Cl)Cl                                                        :     18.1654:     29.3800:     28.1392:      1.2408:      4.1278:     YES     : 48
-:FC(F)(F)c1cc(ccc1)N2N=CC(NC)=C(Cl)C2=O                                                        :     11.5141:     29.9900:     17.7243:     12.2657:     21.1260:     NO      : 50
-:O=C(SCCC)N(CCCC)CC                                                                            :     11.0392:     10.1800:     16.9808:     -6.8008:      0.0960:     YES     : 58
-:COc1cc(Cl)c(cc1Cl)OC                                                                          :     12.1130:     11.8500:     18.6621:     -6.8121:      2.0584:     YES     : 60
-:Clc1c([N+]([O-])=O)c(Cl)c(Cl)cc1Cl                                                            :     13.4780:     13.5400:     20.7994:     -7.2594:      2.0714:     YES     : 61
-:[O-][N+](=O)c1cc(cc([N+]([O-])=O)c1N(CCC)CCC)C(F)(F)F                                         :     12.1736:     15.2300:     18.7571:     -3.5271:      7.1952:     YES     : 65
-:CCOP(=S)(OCC)OP(=S)(OCC)OCC                                                                   :     14.5003:     15.5500:     22.4002:     -6.8502:      0.1324:     YES     : 67
-:CSc1nc(NC)nc(NC(C)C)n1                                                                        :     13.1687:     19.6400:     20.3152:     -0.6752:      8.0982:     YES     : 76
-:CCN(CC)c1nc(C)cc(OP(=S)(OC)OC)n1                                                              :     14.4582:     20.3000:     22.3344:     -2.0344:      4.1464:     YES     : 79
-:OC(c1ccc(Cl)cc1)(c2ccc(Cl)cc2)C(Cl)(Cl)Cl                                                     :     17.5455:     21.3300:     27.1686:     -5.8386:      4.1121:     YES     : 82
-:CCN(CC)c1nc(C)cc(OP(=S)(OCC)OCC)n1                                                            :     15.6179:     21.5900:     24.1502:     -2.5602:      4.1518:     YES     : 84
-:CN(C)S(=O)(=O)N(SC(Cl)(Cl)F)c1ccc(C)cc1                                                       :     16.3676:     23.4500:     25.3241:     -1.8741:      6.1265:     YES     : 92
-:CC1(OC(=O)N(C1=O)c2cc(Cl)cc(Cl)c2)C(=O)OCC                                                    :     15.1423:     23.8300:     23.4055:      0.4245:      5.1565:     YES     : 93
-:Clc1cc(I)c(Cl)cc1OP(=S)(OC)OC                                                                 :     14.0682:     24.3300:     21.7236:      2.6064:      9.0903:     YES     : 95
-:Brc1cc(Cl)c(OP(=O)(OCC)SCCC)cc1                                                               :     15.9791:     24.6500:     24.7158:     -0.0658:      3.1109:     YES     : 97
-:CC(C)(C)/N=C2\SCN(c1ccccc1)C(=O)N2C(C)C                                                       :     15.5781:     24.8700:     24.0880:      0.7820:     21.1215:     NO      : 99
-:Clc1ccc(cc1)S(=O)(=O)Oc2ccc(Cl)cc2                                                            :     18.1669:     25.0500:     28.1414:     -3.0914:      5.0974:     YES     : 101
-:CSc1nc(NCCCOC)nc(NC(C)C)n1                                                                    :     14.8222:     25.6300:     22.9042:      2.7258:     11.1169:     YES     : 103
-:Clc1cc(OCCOC(=O)C(C)(Cl)Cl)c(Cl)cc1Cl                                                         :     15.9937:     25.6800:     24.7386:      0.9414:      2.1191:     YES     : 104
-:Clc1ccc(cc1)C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl                                                        :     18.0629:     27.2200:     27.9787:     -0.7587:      3.1105:     YES     : 111
-:O=P(Sc1ccccc1)(Sc2ccccc2)OCC                                                                  :     14.6938:     27.9400:     22.7032:      5.2368:     12.0842:     YES     : 114
-:ClC2=C(Cl)[C@]3(Cl)C1COS(=O)(=O)OCC1[C@@]2(Cl)C3(Cl)Cl                                        :     11.8647:     29.0500:     18.2734:     10.7766:     29.1058:     NO      : 116
-:OC(c1ccc(Br)cc1)(c2ccc(Br)cc2)C(=O)OC(C)C                                                     :     15.3491:     29.3000:     23.7294:      5.5706:     15.1246:     YES     : 117
-:COP(=S)(OC)SCN1N=Nc2ccccc2C1=O                                                                :     18.9775:     31.4100:     29.4108:      1.9992:     12.1496:     YES     : 121
-:[O-][N+](=O)c1cc(cc([N+]([O-])=O)c1N(CCCC)CC)C(F)(F)F                                         :     10.0859:     15.2300:     15.4880:     -0.2580:      8.1864:     YES     : 133
-:CC(C)n1nc(OP(=S)(OCC)OCC)nc1Cl                                                                :     12.0745:     18.5400:     18.6019:     -0.0619:      5.1438:     YES     : 138
-:C[C@@H]2CN(CC(C)Cc1ccc(cc1)C(C)(C)C)C[C@H](C)O2                                               :     12.3941:     19.2200:     19.1023:      0.1177:      7.1563:     YES     : 139
-:ClCC(=O)N(CCOCCC)c1c(cccc1CC)CC                                                               :     15.3402:     24.6700:     23.7154:      0.9546:      4.1102:     YES     : 160
-:O=C(OC)\C(=N\OC)c2ccccc2COc1ccccc1C                                                           :     17.9563:     25.0400:     27.8118:     -2.7718:     18.1081:     NO      : 161
-:CCCc1cc2OCOc2cc1COCCOCCOCCCC                                                                  :     13.4282:     27.4600:     20.7215:      6.7385:     13.1249:     YES     : 164
-:CC(C)Oc1cccc(c1)NC(=O)c2ccccc2C                                                               :     18.2682:     27.9100:     28.3000:     -0.3900:      3.1129:     YES     : 165
-:O=C(OCC)NCCOc1ccc(cc1)Oc2ccccc2                                                               :     18.6005:     29.5700:     28.8204:      0.7496:      4.1102:     YES     : 169
-:Clc1ccc(cc1)N(C(C)C)C(=O)CSP(=S)(OC)OC                                                        :     18.8596:     30.6800:     29.2261:      1.4539:      6.1374:     YES     : 171
-:CN(c1ccccc1)C(=O)COc2nc3ccccc3s2                                                              :     18.9000:     31.2900:     29.2894:      2.0006:     11.1142:     YES     : 172
-:Clc1ccc(cc1)Oc2ccc(c(Cl)c2)C4(Cn3ncnc3)OCC(C)O4                                               :     16.6985:     35.4000:     25.8423:      9.5577:     25.1422:     NO      : 178
-:O=C4C=1CCCCC=1C(=O)N4c2cc3c(cc2F)OCC(=O)N3CC#C                                                :     19.9734:     35.5000:     30.9701:      4.5299:     31.2007:     NO      : 179
-:O=C(OCCCCC)COc1cc(c(F)cc1Cl)N3C(=O)C=2CCCCC=2C3=O                                             :     23.3204:     36.3400:     36.2109:      0.1291:     23.1975:     NO      : 180
-:CN(C)P(F)(=O)N(C)C                                                                            :      3.5333:      5.6200:      5.2279:      0.3921:      4.0803:     YES     : 181
-:Clc1ccc(C[C@@H](Cl)C(=O)OC)cc1                                                                :     11.7599:     13.5700:     18.1092:     -4.5392:      0.0789:     YES     : 187
-:CNC(=O)N(C)c1nc2ccccc2s1                                                                      :     13.9015:     16.3400:     21.4626:     -5.1226:      8.0863:     YES     : 193
-:Clc2ccc(Cl)cc2c1ccc(Cl)cc1                                                                    :     12.6485:     18.1900:     19.5006:     -1.3106:      2.0671:     YES     : 200
-:Clc2ccc(Cl)cc2c1cc(Cl)ccc1Cl                                                                  :     13.6310:     19.4800:     21.0390:     -1.5590:      2.0743:     YES     : 207
-:O=C1NCCN1C(=O)NCC(C)C                                                                         :     10.0843:     19.2400:     15.4855:      3.7545:      8.0938:     YES     : 208
-:O=S(C)(=O)c1cc(c(c(c1)[N+]([O-])=O)N(CCC)CCC)[N+]([O-])=O                                     :     20.6938:     30.9200:     32.0982:     -1.1782:      6.1646:     YES     : 210
-:Clc1cccc(c1Cl)c2cncc2C#N                                                                      :     15.6996:     32.3700:     24.2781:      8.0919:      9.0831:     YES     : 212
-:Cc1cc(OP(=S)(OCC)OCC)nc(n1)N(C)C                                                              :     13.2832:     20.5900:     20.4944:      0.0956:      6.1409:     YES     : 215
-:CCOP(=S)(OCC)SCS(=O)(=O)CC                                                                    :     15.5656:     23.1500:     24.0683:     -0.9183:      2.1075:     YES     : 227
-:FC(F)(F)c1cccc(c1)N2CC(CCl)C(Cl)C2=O                                                          :      8.3907:     24.3100:     12.8337:     11.4763:     18.1147:     NO      : 231
-:ClC(Cl)C(c1ccc(CC)cc1)c2ccc(cc2)CC                                                            :     17.8215:     24.8100:     27.6006:     -2.7906:      2.1172:     YES     : 233
-:O=S(=O)(CCSP(=S)(OCC)OCC)CC                                                                   :     15.6164:     26.1600:     24.1479:      2.0121:      5.1107:     YES     : 238
-:Cc1cc(ccc1S(=O)C)OP(=S)(OC)OC                                                                 :     17.3779:     28.0600:     26.9061:      1.1539:      4.1140:     YES     : 245
-:O=C(O)COc1nc(F)c(Cl)c(N)c1Cl                                                                  :     14.5300:     28.4500:     22.4468:      6.0032:      6.1065:     YES     : 247
-:O=C1C(=NN=C(C)N1N)c2ccccc2                                                                    :     13.7376:     28.6300:     21.2060:      7.4240:     11.1425:     YES     : 248
-:Clc2c(C(=O)NCc1ccc(cc1)C(C)(C)C)n(C)nc2CC                                                     :     15.5608:     29.3200:     24.0608:      5.2592:      8.1681:     YES     : 251
-:[O-][N+](=O)c1cc2c(c(c1C)[N+]([O-])=O)C(C)(C)CC2(C)C                                          :     15.0668:     19.4600:     23.2872:     -3.8272:      7.1453:     YES     : 253
-:ClCC(=O)N(CC=C)CC=C                                                                           :      8.6622:      8.7800:     13.2588:     -4.4788:      6.0678:     YES     : 259
-:ClC(Cl)(Cl)c1nc(OCC)sn1                                                                       :      8.1288:     10.4200:     12.4236:     -2.0036:      9.0744:     YES     : 260
-:CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n2cncn2                                                          :     16.0237:     22.2200:     24.7856:     -2.5656:      8.1213:     YES     : 272
-:CN(C)C(=O)SCCCCOc1ccccc1                                                                      :     15.4537:     23.7900:     23.8932:     -0.1032:      2.0939:     YES     : 276
-:CC(C)(C)c1ccc(OCC(C)OS(=O)OCCCl)cc1                                                           :     14.8460:     25.6000:     22.9415:      2.6585:      7.1185:     YES     : 279
-:Clc1ccc(cc1)C(C(Cl)Cl)c2ccc(Cl)cc2                                                            :     16.8554:     26.5900:     26.0879:      0.5021:      1.1086:     YES     : 282
-:CSc1ccc(OP(=S)(OCC)SCCC)cc1                                                                   :     17.0672:     26.8700:     26.4195:      0.4505:      3.1155:     YES     : 283
-:Clc1ccc(c(Cl)c1)[C@]3(Cn2ncnc2)OC[C@@H](CC)O3                                                 :     13.5804:     26.8100:     20.9599:      5.8501:     19.1113:     NO      : 284
-:O=S(C)c1ccc(OP(=S)(OCC)OCC)cc1                                                                :     16.4795:     27.9400:     25.4993:      2.4407:      1.1211:     YES     : 286
-:CCCN(CCC)C(=O)SCC                                                                             :      8.3053:      8.5400:     12.6999:     -4.1599:      2.0777:     YES     : 295
-:N#Cc1c(Cl)cccc1Cl                                                                             :      8.3973:      9.7500:     12.8440:     -3.0940:      5.0437:     YES     : 296
-:Clc1cc(NC(=O)N(C)OC)ccc1Br                                                                    :     15.9022:     24.3700:     24.5954:     -0.2254:      3.0873:     YES     : 314
-:Clc2ccccc2C(c1ccc(Cl)cc1)C(Cl)(Cl)Cl                                                          :     15.5770:     25.5600:     24.0862:      1.4738:      4.0970:     YES     : 317
-:CCOP(=S)(OCC)Oc1ncn(n1)c2ccccc2                                                               :     16.4312:     28.2300:     25.4236:      2.8064:      6.1423:     YES     : 319
-:S=P(OCC)(Oc1ccc(cc1)[N+]([O-])=O)c2ccccc2                                                     :     17.2717:     30.0600:     26.7397:      3.3203:      6.1213:     YES     : 322
-:CN(C)C2=NC(=O)N(C1CCCCC1)C(=O)N2C                                                             :     13.5244:     30.1400:     20.8721:      9.2679:     13.1307:     YES     : 323
-:c1cc(ccc1)c2ccccc2                                                                            :     11.4027:      9.0000:     17.5500:     -8.5500:      0.0636:     YES     : 325
-:Cl[C@@H]1[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@H](Cl)[C@@H]1Cl                                       :     13.4223:     17.4800:     20.7123:     -3.2323:      4.0991:     YES     : 327
-:ClC2=C(Cl)C3(Cl)C1C=CC(Cl)C1C2(Cl)C3(Cl)Cl                                                    :     10.2913:     18.4900:     15.8097:      2.6803:     23.1112:     NO      : 330
-:COP(=S)(OC)SCC(=O)N(C)C=O                                                                     :     14.4623:     21.4200:     22.3408:     -0.9208:      0.1173:     YES     : 332
-:Cc2ccc(/N=C/N(C)/C=N/c1ccc(C)cc1C)c(C)c2                                                      :     15.3404:     30.2900:     23.7156:      6.5744:     30.1065:     NO      : 341
-:CCC\C(=N\OCC)C=1C(=O)CC(CC=1O)C2CCCSC2                                                        :     17.6116:     33.0500:     27.2719:      5.7781:     25.1470:     NO      : 343
-:Clc1c(OC)c(Cl)c(Cl)c(Cl)c1Cl                                                                  :     12.4867:     15.1900:     19.2474:     -4.0574:      0.0777:     YES     : 345
-:n1c3ccccc3nc1c2ccco2                                                                          :     10.4543:     22.1000:     16.0649:      6.0351:     12.0752:     YES     : 357
-:O=C(c1ccc(Br)cc1)c2ccc(Br)cc2                                                                 :     14.7911:     25.3000:     22.8556:      2.4444:     12.0772:     YES     : 359
-:CC1CS\C(=N/P(=O)(OCC)OCC)S1                                                                   :     11.0618:     25.2900:     17.0162:      8.2738:     19.0824:     NO      : 360
-:Cc1cc(ccc1S(=O)(C)=O)OP(=S)(OC)OC                                                             :     17.8784:     28.5500:     27.6898:      0.8602:      4.1244:     YES     : 365
-:BrC2CC(Cn1cncn1)(OC2)c3ccc(Cl)cc3Cl                                                           :     13.0826:     29.9000:     20.1804:      9.7196:     19.1218:     NO      : 367
#:Clc1nc(NCC)nc(NCC)n1                                                                          :     12.9713:     17.8500:     20.0061:     -2.1561:      7.0873:     YES     : 2
#:COP(=S)(NCC)OC(\C)=C/C(=O)OC(C)C                                                              :     12.3606:     17.9700:     19.0499:     -1.0799:     16.1173:     YES     : 3
#:Clc1cc(Cl)ccc1OP(=S)(OCC)OCC                                                                  :     15.0682:     18.8000:     23.2894:     -4.4894:      3.0952:     YES     : 4
#:Clc2nc(NC1CC1)nc(NC(C)C)n2                                                                    :     11.3296:     20.1800:     17.4355:      2.7445:     16.0988:     YES     : 6
#:O=C2c1ccccc1C(=O)c3ccccc23                                                                    :     15.6598:     21.4900:     24.2158:     -2.7258:      7.0894:     YES     : 10
#:ClC(Cl)C(=O)N(CC=C)CC=C                                                                       :     10.3123:      9.7400:     15.8425:     -6.1025:      5.0830:     YES     : 13
#:CSc1nc(NC(C)C)nc(NC(C)C)n1                                                                    :     13.9863:     20.1300:     21.5954:     -1.4654:      8.1222:     YES     : 19
#:CCSCSP(=S)(OCC)OCC                                                                            :     11.6379:     15.4600:     17.9182:     -2.4582:      5.0769:     YES     : 21
#:Nc1nc(NC(C)C)nc(Cl)n1                                                                         :     10.1609:     16.7600:     15.6054:      1.1546:      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                         :     11.4525:     23.2900:     17.6279:      5.6621:     24.1089:     NO      : 30
#:O=C(OCC)C(SP(=S)(OC)OC)c1ccccc1                                                               :     16.4917:     23.3000:     25.5184:     -2.2184:      3.1212:     YES     : 31
#:Clc1cc(Cl)ccc1OP(=S)(OCC)SCCC                                                                 :     17.6014:     24.0400:     27.2561:     -3.2161:      3.1082:     YES     : 33
#:Clc1cc(cc(Cl)c1)N2C(=O)C3(C)CC3(C)C2=O                                                        :     14.5441:     24.3600:     22.4687:      1.8913:     20.1024:     NO      : 36
#:O=C1SC(=NN1CSP(=S)(OC)OC)OC                                                                   :     13.4552:     24.4900:     20.7639:      3.7261:     15.1088:     YES     : 37
#:Clc2cc(Cl)ccc2Oc1ccc(OC(C)C(=O)OC)cc1                                                         :     18.7158:     28.0800:     29.0009:     -0.9209:      4.1285:     YES     : 43
#:Cl\C(Cl)=C/[C@@H]3[C@@H](C(=O)OCc2cccc(Oc1ccccc1)c2)C3(C)C                                    :     16.3997:     31.6800:     25.3744:      6.3056:     23.1593:     NO      : 54
#:Cl\C=C(\Cl)CSC(=O)N(C(C)C)C(C)C                                                               :     10.0303:     15.2900:     15.4010:     -0.1110:     17.0924:     YES     : 64
#:Clc1cc(NC(=O)OC(C)C)ccc1                                                                      :     15.2331:     15.4900:     23.5477:     -8.0577:      0.0868:     YES     : 66
#:CC(C)(C)SCSP(=S)(OCC)OCC                                                                      :     11.8651:     16.8300:     18.2740:     -1.4440:      4.1045:     YES     : 69
#:Clc1nc(NC(C)C)nc(NC(C)C)n1                                                                    :     14.6770:     17.6700:     22.6769:     -5.0069:      5.1250:     YES     : 71
#:S=P(Oc1ccc(cc1)C#N)(OC)OC                                                                     :      9.8464:     18.7300:     15.1130:      3.6170:     11.0790:     YES     : 74
#:Clc1cc(Cl)c(Cl)nc1OP(=S)(OC)OC                                                                :     13.6370:     19.3800:     21.0485:     -1.6685:      6.0989:     YES     : 75
#:ClCC(=O)N(CCOC)c1c(C)cccc1C                                                                   :     12.2886:     19.8000:     18.9371:      0.8629:      3.0862:     YES     : 77
#:ClCC(=O)N(COC)c1c(cccc1CC)CC                                                                  :     13.4880:     20.0300:     20.8151:     -0.7851:      4.0961:     YES     : 78
#:CCCOP(=S)(OP(=S)(OCCC)OCCC)OCCC                                                               :     17.2706:     20.6200:     26.7381:     -6.1181:      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                :     10.9254:     21.6300:     16.8025:      4.8275:     28.1265:     NO      : 83
#:Clc1cc(ccc1OP(=O)(NC)OC)C(C)(C)C                                                              :     17.8843:     22.9300:     27.6990:     -4.7690:      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                          :     11.9669:     23.5500:     18.4333:      5.1167:     24.1108:     NO      : 91
#:O=P(OC)(OC)OC(\C)=C\C(=O)OC(C)c1ccccc1                                                        :     14.3989:     23.9400:     22.2414:      1.6986:     18.1247:     NO      : 94
#:Clc1cc(C(=C\Cl)\OP(=O)(OOC)OOC)c(Cl)cc1Cl                                                     :     17.8657:     24.3600:     27.6699:     -3.3099:     19.1045:     NO      : 96
#:OC(CCCC)(Cn1cncn1)c2ccc(Cl)cc2Cl                                                              :     16.3781:     24.9200:     25.3406:     -0.4206:     10.1269:     YES     : 100
#:O[C@H]([C@H](Cc1ccc(Cl)cc1)n2cncn2)C(C)(C)C                                                   :     11.5861:     25.2100:     17.8371:      7.3729:     11.1286:     YES     : 102
#:OC(c1ccc(Cl)cc1)(c2ccc(Cl)cc2)C(=O)OC(C)C                                                     :     17.2768:     25.8500:     26.7478:     -0.8978:      3.1337:     YES     : 105
#:Clc1ccc(cc1Cl)N(C(=O)c2ccccc2)[C@@H](C)C(=O)OCC                                               :     20.4924:     29.4000:     31.7828:     -2.3828:      2.1685:     YES     : 118
#:COP(=S)(OC)O\C=C(/C)C(=O)OC                                                                   :      8.4154:     11.8600:     12.8724:     -1.0124:     13.1017:     YES     : 129
#:Cl/C(Cl)=C(/Cl)CSC(=O)N(C(C)C)C(C)C                                                           :     11.0744:     17.1200:     17.0359:      0.0841:     18.0967:     NO      : 135
#:CSc1nc(NCC)nc(NC(C)C)n1                                                                       :     12.6705:     20.1100:     19.5351:      0.5749:      9.0991:     YES     : 143
#:O=[N+]([O-])c1ccc(cc1Cl)OP(=S)(OC)OC                                                          :     16.9247:     22.8600:     26.1965:     -3.3365:      2.1132:     YES     : 153
#:O=C2CC(OC(=O)C1C(/C=C(\C)C)C1(C)C)C(C)=C2CC#C                                                 :     13.2018:     23.1100:     20.3670:      2.7430:     29.1506:     NO      : 154
#:CCOP(=S)(OCC)SCC(=O)N(C)C(=O)OCC                                                              :     15.7502:     23.4600:     24.3574:     -0.8974:      0.1460:     YES     : 156
#:FC(F)C(F)(F)OCC(Cn1cncn1)c2ccc(Cl)cc2Cl                                                       :      7.0845:     23.3500:     10.7883:     12.5617:     18.1585:     NO      : 157
#:Clc2cccc(F)c2CN(CC)c1c(cc(cc1[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O                               :     12.3657:     24.1000:     19.0578:      5.0422:     12.2090:     YES     : 158
#:CC(C)(C)C(O)C(Oc1ccc(Cl)cc1)n2cncn2                                                           :     14.3161:     24.2200:     22.1119:      2.1081:      9.1219:     YES     : 159
#:C[Si](Cn1cncn1)(c2ccc(F)cc2)c3ccc(F)cc3                                                       :     11.6637:     26.1900:     17.9586:      8.2314:     17.1550:     YES     : 163
#:CC(C)(C)c1ccc(cc1)CCOc3ncnc2ccccc23                                                           :     16.9532:     28.9700:     26.2411:      2.7289:      9.1352:     YES     : 167
#:CC(C)(C)N2N=CC(SCc1ccc(cc1)C(C)(C)C)=C(Cl)C2=O                                                :     17.9728:     31.8600:     27.8376:      4.0224:     15.1625:     YES     : 174
#:Clc2cc(ccc2Oc1cc(C(=O)OCC(=O)OCC)c(cc1)[N+]([O-])=O)C(F)(F)F                                  :     18.4935:     32.0100:     28.6529:      3.3571:     11.1981:     YES     : 175
#:CC(C)COP(=O)(OCC(C)C)OCC(C)C                                                                  :     10.0732:     11.6500:     15.4681:     -3.8181:      1.1176:     YES     : 184
#:Nc1c(Cl)c(C)cc(Cl)c1Cl                                                                        :     11.9091:     14.2200:     18.3429:     -4.1229:      1.0618:     YES     : 189
#:COc1nc(NCC)nc(NCC)n1                                                                          :     13.5478:     16.6900:     20.9087:     -4.2187:      8.0884:     YES     : 194
#:COc1nc(NCC)nc(NC(C)C)n1                                                                       :     13.9376:     16.7000:     21.5192:     -4.8192:      7.1030:     YES     : 195
#:Clc1nc(NCC)nc(n1)N(CC)CC                                                                      :     12.2203:     17.5300:     18.8301:     -1.3001:      9.0958:     YES     : 197
#:O=[N+]([O-])c1cc(cc(c1)C(=O)OC(C)C)C(=O)OC(C)C                                                :     14.0102:     21.6900:     21.6328:      0.0572:      2.1540:     YES     : 219
#:CC(C)NP(=O)(OCC)Oc1ccccc1C(=O)OC(C)C                                                          :     14.9800:     22.0400:     23.1513:     -1.1113:      4.1313:     YES     : 221
#:Clc1cc(ccc1OP(=S)(OC)OC)[N+]([O-])=O                                                          :     16.8530:     22.4400:     26.0841:     -3.6441:      4.1073:     YES     : 224
#:S=P(N)(Oc1ccccc1C(=O)OC(C)C)OC                                                                :     13.7020:     22.8700:     21.1503:      1.7197:      6.1061:     YES     : 226
#:Clc1cc(Cl)ccc1C(/OP(=O)(OCC)OCC)=C\Br                                                         :     16.6726:     24.6200:     25.8017:     -1.1817:     14.1045:     YES     : 232
#:OC(Cn1cncn1)(c2ccccc2F)c3ccc(F)cc3                                                            :     14.1320:     25.3100:     21.8236:      3.4864:     16.1503:     YES     : 236
#:O=C(OCc2cc(Cc1ccccc1)oc2)[C@@H]3[C@H](/C=C(\C)C)C3(C)C                                        :     14.9092:     27.2600:     23.0405:      4.2195:     32.1456:     NO      : 241
#:O=C(OCC#C)[C@@H](C)Oc1ccc(cc1)Oc2ncc(Cl)cc2F                                                  :     15.6065:     27.7400:     24.1323:      3.6077:     14.1226:     YES     : 244
#:[O-][N+](=O)c1ccc(OP(=O)(OC)OC)cc1                                                            :     14.3462:     19.8300:     22.1589:     -2.3289:      0.1052:     YES     : 256
#:COc1nc(NCC)nc(N[C@H](C)CC)n1                                                                  :     13.4661:     18.3600:     20.7808:     -2.4208:      7.1164:     YES     : 263
#:O=C(Oc1cc(C)c(c(C)c1)N(C)C)NC                                                                 :     15.0496:     18.8300:     23.2603:     -4.4303:      1.1033:     YES     : 264
#:Cc1cc(ccc1SC)OP(=S)(OC)OC                                                                     :     14.5079:     21.5300:     22.4122:     -0.8822:      4.0991:     YES     : 270
#:[O-][N+](=O)c1ccc(OP(=O)(OCC)OCC)cc1                                                          :     15.5058:     21.5700:     23.9747:     -2.4047:      0.1106:     YES     : 271
#:S=P(Oc1ccc(cc1)[N+]([O-])=O)(OCC)OCC                                                          :     13.8467:     22.3200:     21.3769:      0.9431:      6.0956:     YES     : 273
#:CCN(CC)C(=O)C(C)Oc2cccc1ccccc12                                                               :     15.5967:     24.8400:     24.1170:      0.7230:      5.1025:     YES     : 277
#:CCCCN(CCCC)SN(C)C(=O)Oc1cccc2CC(C)(C)Oc12                                                     :     20.9735:     28.7000:     32.5362:     -3.8362:      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~~:      8.8656:     28.7200:     13.5773:     15.1427:     49.0829:     NO      : 288
#:CCOP(=S)(OCC)OC=1C=CC(=O)N(N=1)c2ccccc2                                                       :     20.3712:     30.1700:     31.5931:     -1.4231:     10.1712:     YES     : 291
#:O=P(OC)(OC)OC(/C)=C/C(=O)OC                                                                   :      8.1942:     11.2300:     12.5259:     -1.2959:     17.0932:     YES     : 297
#:CCCSP(=O)(SCCC)OCC                                                                            :     12.0087:     14.4000:     18.4988:     -4.0988:      3.0892:     YES     : 299
#:CSc1nc(NCC)nc(NC(C)(C)C)n1                                                                    :     13.3016:     20.6100:     20.5232:      0.0868:      9.1132:     YES     : 306
#:Clc2cc(OP(=S)(OC)c1ccccc1)c(Cl)cc2Br                                                          :     18.3741:     30.1900:     28.4660:      1.7240:      4.1252:     YES     : 321
#:CCOP(=S)(OCC)SCN1N=Nc2ccccc2C1=O                                                              :     19.9474:     32.0100:     30.9294:      1.0806:     12.1570:     YES     : 324
#:O=C1C(=NN=C(SC)N1N)C(C)(C)C                                                                   :     10.2598:     20.3300:     15.7603:      4.5697:     13.1432:     YES     : 331
#:O=C2CC(OC(=O)[C@@H]1[C@@H](/C=C(\C)C)C1(C)C)C(C)=C2CC=C                                       :     14.2932:     22.2900:     22.0760:      0.2140:     27.1542:     NO      : 333
#:Clc2ccccc2/C(=C(/Cl)Cl)c1ccc(Cl)cc1                                                           :     14.8005:     22.6400:     22.8702:     -0.2302:     15.0770:     YES     : 334
#:OC(c1ccc(Cl)cc1)(c2ccc(Cl)cc2)C(=O)OCC                                                        :     15.9771:     25.9000:     24.7126:      1.1874:      3.1180:     YES     : 336
#:OC(\C(=C/c1ccc(Cl)cc1Cl)n2cncn2)C(C)(C)C                                                      :     13.6104:     27.0300:     21.0068:      6.0232:     23.1228:     NO      : 338
#:COc1c(cc(c(C)c1[N+]([O-])=O)[N+]([O-])=O)C(C)(C)C                                             :     16.6045:     18.6200:     25.6950:     -7.0750:      3.1350:     YES     : 349
#:CCCN(CCC)C(=O)SCc1ccccc1                                                                      :     13.0225:     19.5100:     20.0862:     -0.5762:      3.0889:     YES     : 350
#:Clc1ccc(NC(=O)C(C)(C)CCC)cc1                                                                  :     16.9613:     20.0200:     26.2538:     -6.2338:      1.1001:     YES     : 352
#:ClC2=C(Cl)[C@@]3(Cl)C1C(C(Cl)OC1Cl)[C@]2(Cl)C3(Cl)Cl                                          :     11.2342:     20.5500:     17.2861:      3.2639:     25.1070:     NO      : 353
#:Clc1cc(OP(=S)(CC)OCC)c(Cl)cc1Cl                                                               :     17.1984:     21.1000:     26.6251:     -5.5251:      0.1149:     YES     : 354
#:Clc1c(C(=O)OC)c(Cl)c(Cl)c(C(=O)OC)c1Cl                                                        :     17.1658:     21.2500:     26.5739:     -5.3239:      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                :     13.2412:     23.6200:     20.4286:      3.1914:     25.1180:     NO      : 358
#:Clc2cc(c1cc(Cl)c(Cl)cc1Cl)c(Cl)cc2Cl                                                          :     16.9738:     25.6400:     26.2733:     -0.6333:      3.0937:     YES     : 361
#:OC(C(Cc1ccc(Cl)cc1Cl)n2cncn2)C(C)(C)C                                                         :     12.8068:     25.9500:     19.7485:      6.2015:     13.1274:     YES     : 362
#:O=P(Oc1ccccc1)(Oc2ccccc2)Oc3ccccc3                                                            :     17.9254:     28.6500:     27.7634:      0.8866:      8.1222:     YES     : 366
