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=4
The number of active SMILES attributes (ASA) =174

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%) =97

Defect of Split = 420.63

Intercept (c0) and slope (c1) calculated for each set individually:
Training set   : c0=   1.28997 c1=   1.21434
InvTraining set: c0=  -4.20481 c1=   1.53046
Calibration set: c0=   7.42391 c1=   0.82344

Slope and intesept calculated with training set give the model:

Endpoint =   1.2899663 ( 0.2418732) +    1.2143357 ( 0.0120302) * DCW(4,15)

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          =    0.4401
r02         =    0.2893
rr02        =    0.3653
(r2-r02)/r2 =    0.3425 should be < 0.1 [1]
(r2-rr02)/r2=    0.1700 should be < 0.1 [1]
k           =    1.0201 should be 0.85 <  k < 1.15 [1]
kk          =    0.9520 should be 0.85 < kk < 1.15 [1]
Rm2(test)   =    0.2692 should be > 0.5 [2]

n           =      90
r2          =    0.4401
r02         =    0.3653
rr02        =    0.2893
(r2-r02)/r2 =    0.1700 should be < 0.1 [1]
(r2-rr02)/r2=    0.3425 should be < 0.1 [1]
k           =    0.9520 should be 0.85 <  k < 1.15 [1]
kk          =    1.0201 should be 0.85 < kk < 1.15 [1]
R*m2(test)  =    0.3197 should be > 0.5 [2]

Average Rm2 = 0.2945 should be larger 0.5 [3]
Delta Rm2 = 0.0505 should be lower 0.2 [3]
$$$
        :  n :  R2   :  CCC  :  IIC  :  CII  :  Q2   : 5-fold:  Q2F1 :  Q2F2 :  Q2F3 : <Rm2> :  RMSE  :    MAE :  F     
       A:  92: 0.5613: 0.7190: 0.6023: 0.7529: 0.5416: 0.5387:       :       :       :       :    4.63:    3.34:      115
       P:  87: 0.6761: 0.7522: 0.7904: 0.8139: 0.6599: 0.6504:       :       :       :       :    4.14:    3.26:      177
       C:  90: 0.4401: 0.6532: 0.5909: 0.7198: 0.4144: 0.4052: 0.3224: 0.3109: 0.6681: 0.2945:    4.03:    3.24:       69

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 ] =      12.9835
 AD = Applicability domain

 :SMILES                                                                                        :   DCW(4,15):        Expr:        Calc:   Expr-Calc:DefectSMILES:     AD      : ID 
+:CCc1nc(OCC)cc(OP(=S)(OC)OC)n1                                                                 :     15.7627:     17.9200:     20.4312:     -2.5112:      1.1620:     YES     : 1
+:Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@@H]1Cl                                        :     11.2256:     20.3100:     14.9216:      5.3884:      4.1010:     YES     : 7
+:CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC                                                              :     16.8748:     21.5400:     21.7816:     -0.2416:      1.1484:     YES     : 11
+:CCOP(=S)(OCC)SCCl                                                                             :     12.3665:     10.5300:     16.3071:     -5.7771:      1.0755:     YES     : 14
+:c1ccccc1Nc2ccccc2                                                                             :     13.2231:     14.5500:     17.3472:     -2.7972:      3.0657:     YES     : 17
+:[O-][N+](=O)c1cc(cc([N+]([O-])=O)c1N(CC(=C)C)CC)C(F)(F)F                                      :     16.3063:     15.0000:     21.0912:     -6.0912:      4.2075:     YES     : 20
+:Clc2ccccc2CN1OCC(C)(C)C1=O                                                                    :     13.9990:     17.0000:     18.2895:     -1.2895:      7.1135:     YES     : 24
+:Cc1cc(OP(=S)(OCC)OCC)nc(n1)C(C)C                                                              :     17.6170:     17.1400:     22.6829:     -5.5429:      3.1566:     YES     : 25
+:Clc1ccc(NC(=O)N(C)OC)cc1Cl                                                                    :     19.6360:     22.4400:     25.1347:     -2.6947:      0.0945:     YES     : 27
+:O=C2OC(=NN2c1cc(OC(C)C)c(Cl)cc1Cl)C(C)(C)C                                                    :     20.0332:     25.0600:     25.6170:     -0.5570:     11.1613:     YES     : 38
+:O=C(Nc1ccccc1)c2ccccc2I                                                                       :     17.7070:     29.1400:     22.7922:      6.3478:      4.0944:     YES     : 46
+:OC(Cn1cncn1)(CCc2ccc(Cl)cc2)C(C)(C)C                                                          :     22.4374:     29.5100:     28.5366:      0.9734:      6.1671:     YES     : 49
+:CC=1OCCS(=O)(=O)C=1C(=O)Nc2ccccc2                                                             :     20.5396:     31.0000:     26.2319:      4.7681:      9.1400:     YES     : 52
+:Cl\C(Cl)=C/C3C(C(=O)OC(C#N)c2cccc(Oc1ccccc1)c2)C3(C)C                                         :     13.0208:     33.1900:     17.1016:     16.0884:     17.2684:     NO      : 55
+:CC(C)CN(CC(C)C)C(=O)SCC                                                                       :     12.5882:      9.4900:     16.5762:     -7.0862:      1.1108:     YES     : 57
+:ClC(Cl)(Cl)c1cccc(Cl)n1                                                                       :     11.2930:     10.8900:     15.0034:     -4.1134:      2.0636:     YES     : 59
+:Clc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl                                                                  :     14.4708:     14.6900:     18.8623:     -4.1723:      0.0616:     YES     : 62
+:S=P(SC1OCCOC1SP(=S)(OCC)OCC)(OCC)OCC                                                          :     20.0890:     17.5100:     25.6847:     -8.1747:     12.1668:     YES     : 70
+:Clc1cc(cc(Cl)c1N)[N+]([O-])=O                                                                 :     15.6476:     17.8900:     20.2914:     -2.4014:      2.0827:     YES     : 72
+:CC(C)OC(=O)\C=C(/C)\C=C\C[C@@H](C)CCCC(C)(C)OC                                                :      9.7676:     21.7100:     13.1511:      8.5589:     17.2257:     NO      : 85
+:CN(C)S(=O)(=O)N(SC(Cl)(Cl)F)c1ccccc1                                                          :     17.0574:     21.6800:     22.0034:     -0.3234:      6.1169:     YES     : 87
+:CS(=O)(=O)Oc1cc2c(cc1)OC(OCC)C2(C)C                                                           :     16.1632:     21.8400:     20.9176:      0.9224:      3.1523:     YES     : 88
+:Clc2cc(Cl)ccc2Oc1ccc(cc1)[N+]([O-])=O                                                         :     20.9226:     26.1200:     26.6970:     -0.5770:      2.0986:     YES     : 106
+:CSc1cc(Cl)c(cc1Cl)OP(=O)(OCC)OCC                                                              :     20.6233:     26.5200:     26.3335:      0.1865:      4.1064:     YES     : 108
+:Fc1ccc(cc1Cl)N(C(=O)c2ccccc2)[C@@H](C)C(=O)OC(C)C                                             :     20.8925:     26.7000:     26.6605:      0.0395:      4.1889:     YES     : 110
+:Clc1ccc(SCSP(=S)(OCC)OCC)cc1                                                                  :     20.5733:     27.1900:     26.2728:      0.9172:      3.1059:     YES     : 112
+:O=S(=O)(Cc1ccc(Cl)cc1)c2ccc(Cl)cc2                                                            :     23.7869:     28.8800:     30.1753:     -1.2953:      3.1015:     YES     : 115
+:CCOP(=S)(OCC)SCN1c2ccc(Cl)cc2OC1=O                                                            :     19.3115:     31.2200:     24.7406:      6.4794:      8.1492:     YES     : 120
+:OC(c1ccccc1Cl)(c2cncnc2)c3ccc(Cl)cc3                                                          :     24.4307:     31.6500:     30.9571:      0.6929:      1.1685:     YES     : 122
+:O=C(N(CCOc1c(Cl)cc(Cl)cc1Cl)C(C)C)n2ccnc2                                                     :     23.3549:     33.0700:     29.6507:      3.4193:      5.1520:     YES     : 123
+:CCOP(=S)(OCC)Oc1ccc2c(c1)OC(=O)C(Cl)=C2C                                                      :     22.5433:     33.2200:     28.6651:      4.5549:      5.1577:     YES     : 124
+:COP(=O)(OC)O\C=C(\Cl)Cl                                                                       :      5.8794:      7.8000:      8.4296:     -0.6296:     10.0990:     YES     : 126
+:O=C(SCCC)N(CCC)CCC                                                                            :     12.4298:      9.8200:     16.3839:     -6.5639:      0.0960:     YES     : 127
+:Nc1cc(Cl)cc(Cl)c1                                                                             :     11.9406:     11.2000:     15.7899:     -4.5899:      0.0540:     YES     : 128
+:Oc2ccccc2c1ccccc1                                                                             :     11.8649:     12.4700:     15.6979:     -3.2279:      2.0522:     YES     : 130
+:O=C1NC(=O)[C@@H]2CC=CC[C@H]12                                                                 :     10.5993:     13.3900:     14.1610:     -0.7710:      8.1087:     YES     : 131
+:O=C(Oc1ccccc1C(C)CC)NC                                                                        :     13.9186:     14.6000:     18.1918:     -3.5918:      0.0834:     YES     : 132
+:Cc2cc(C)nc(Nc1ccccc1)n2                                                                       :     14.9054:     17.2800:     19.3901:     -2.1101:      5.1057:     YES     : 136
+:CC(C)OP(=O)(SCc1ccccc1)OC(C)C                                                                 :     16.4770:     18.4400:     21.2986:     -2.8586:      2.1176:     YES     : 137
+:Cl[C@@H]1[C@H](Cl)[C@H](Cl)[C@H](Cl)[C@@H](Cl)[C@H]1Cl                                        :     11.2256:     20.7800:     14.9216:      5.8584:      4.1010:     YES     : 146
+:Clc2ccc(OS(=O)(=O)c1ccccc1)cc2                                                                :     19.8508:     22.5400:     25.3954:     -2.8554:      4.0980:     YES     : 151
+:Fc3ccc(NC(=O)c2cccnc2Oc1cccc(c1)C(F)(F)F)c(F)c3                                               :     23.1103:     28.4500:     29.3537:     -0.9037:      9.2424:     YES     : 166
+:CCC\C(=N\OCC)C1=C(O)CC(CC(C)SCC)CC1=O                                                         :     13.9020:     29.6300:     18.1716:     11.4584:     13.2030:     NO      : 170
+:Cl\C(Cl)=C/[C@@H]3[C@H](C(=O)O[C@@H](C#N)c2cccc(Oc1ccccc1)c2)C3(C)C                           :     16.8924:     33.3500:     21.8030:     11.5470:     16.2809:     NO      : 177
+:O=S(CCSP(=S)(OCC)OCC)CC                                                                       :     14.9669:      8.4100:     19.4648:    -11.0548:      2.1083:     YES     : 182
+:Clc1cc(Cl)c(Cl)c(Cl)c1Cl                                                                      :     13.5689:     11.1100:     17.7672:     -6.6572:      0.0535:     YES     : 183
+:Cc1cc(OC(=O)NC)cc(C)c1Br                                                                      :     13.9598:     13.2500:     18.2418:     -4.9918:      3.0849:     YES     : 186
+:S=P(Oc1cnccn1)(OCC)OCC                                                                        :     14.9368:     14.0400:     19.4283:     -5.3883:      7.0945:     YES     : 188
+:COP1(=S)Oc2ccccc2CO1                                                                          :     13.7208:     16.1400:     17.9516:     -1.8116:     10.0674:     YES     : 192
+:CN(C)C(=O)NC1CCCCCCC1                                                                         :     13.6379:     17.9500:     17.8509:      0.0991:      2.1191:     YES     : 198
+:Nc1nc(NC(C)CC)nc(Cl)n1                                                                        :     15.6264:     18.3200:     20.2656:     -1.9456:      2.1307:     YES     : 201
+:Clc1c(N)cc(Cl)c(Cl)c1Cl                                                                       :     17.4273:     18.5500:     22.4525:     -3.9025:      0.0629:     YES     : 202
+:Cc1cc(ccc1S(=O)(C)=O)OP(=O)(NC(C)C)OCC                                                        :     25.0848:     31.3400:     31.7514:     -0.4114:      5.1420:     YES     : 211
+:Clc4ccc(N1C(=O)c3cc(F)ccc3N=C1n2cncn2)c(Cl)c4                                                 :     24.3410:     32.6200:     30.8481:      1.7719:     22.2099:     NO      : 213
+:Clc3ccc(CCC(Cn1cncn1)(C#N)c2ccccc2)cc3                                                        :     27.8767:     34.0200:     35.1417:     -1.1217:      6.2464:     YES     : 214
+:Oc1ccc(CC(C)NC)cc1                                                                            :     15.2350:     21.0100:     19.7904:      1.2196:      0.0633:     YES     : 216
+:CC(C)(C)C1=NN=C(SC)N(/N=C/C(C)C)C1=O                                                          :     15.6286:     21.0600:     20.2683:      0.7917:     23.1495:     NO      : 217
+:Cc3cc(C)nn3c1nc2ccccc2n1                                                                      :     14.5171:     21.7300:     18.9187:      2.8113:      9.1168:     YES     : 220
+:Clc1cc(C)c(OCC(=O)OCCOCCCC)cc1                                                                :     19.0279:     22.6100:     24.3962:     -1.7862:      0.1304:     YES     : 225
+:OC(C)(c1ccc(Cl)cc1)c2ccc(Cl)cc2                                                               :     17.6875:     23.2900:     22.7686:      0.5214:      0.0985:     YES     : 228
+:CCCCSP(=O)(SCCCC)SCCCC                                                                        :     18.2303:     24.0800:     23.4276:      0.6524:      1.1348:     YES     : 230
+:CCOP(=S)(OCC)N2C(=O)c1ccccc1C2=O                                                              :     17.6997:     24.8200:     22.7833:      2.0367:      7.1214:     YES     : 234
+:Clc1ccc(cc1)C2SC(=O)N(C2C)C(=O)NC3CCCCC3                                                      :     20.0078:     26.4800:     25.5861:      0.8939:      9.1783:     YES     : 239
+:Clc2ccc(c1cc(Cl)c(Cl)cc1Cl)c(Cl)c2Cl                                                          :     20.3165:     26.8400:     25.9610:      0.8790:      2.0982:     YES     : 240
+:FC(F)(F)c1cc(ccc1)C(c2ccccc2)(c3ccccc3)n4cncn4                                                :     23.0418:     28.3900:     29.2704:     -0.8804:     14.2392:     NO      : 246
+:Clc1c(cc(Cl)c(Cl)c1Cl)c2cc(Cl)c(Cl)cc2Cl                                                      :     23.1487:     29.0500:     29.4003:     -0.3503:      2.1124:     YES     : 249
+:O=C1C=3CCCC=3NC(=O)N1C2CCCCC2                                                                 :     16.8405:     29.7000:     21.7400:      7.9600:     15.1705:     NO      : 252
+:O=[N+]([O-])c1c(C)c(C)c(C)c(c1C(C)(C)C)[N+]([O-])=O                                           :     17.4282:     20.4000:     22.4536:     -2.0536:      0.1324:     YES     : 257
+:ClC3=C(Cl)[C@@]4(Cl)[C@@H]2[C@@H]([C@@H]1C[C@H]2C=C1)[C@]3(Cl)C4(Cl)Cl                        :     12.3607:     19.6700:     16.3000:      3.3700:     30.1335:     NO      : 265
+:O=C1N(C(=O)OC1(C)C=C)c2cc(Cl)cc(Cl)c2                                                         :     18.4885:     20.2900:     23.7412:     -3.4512:      2.1768:     YES     : 267
+:Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@@H](Cl)[C@@H](Cl)[C@H]1Cl                                       :     10.1455:     21.1600:     13.6100:      7.5500:      4.0991:     YES     : 269
+:[O-][N+](=O)c1c(C)c(C)cc([N+]([O-])=O)c1NC(CC)CC                                              :     16.2180:     22.5900:     20.9840:      1.6060:      2.1265:     YES     : 274
+:O=C(Nc1ccccc1)C=2SCCOC=2C                                                                     :     17.1210:     26.2300:     22.0806:      4.1494:     10.1054:     YES     : 281
+:COP(=S)(OC)SCN2C(=O)c1ccccc1C2=O                                                              :     19.1162:     30.4600:     24.5034:      5.9566:      8.1229:     YES     : 292
+:O=C(OCC)c1cn2nc(cc2nc1C)OP(=S)(OCC)OCC                                                        :     22.1670:     31.6000:     28.2082:      3.3918:      5.1710:     YES     : 293
+:ClC1=C(OP(=O)(OC)OC)[C@H]2CC=C[C@@H]12                                                        :     11.2675:     13.7800:     14.9725:     -1.1925:      7.1435:     YES     : 298
+:CCCN(CC1CC1)c2c(cc(cc2[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O                                      :     19.7150:     17.3600:     25.2306:     -7.8706:      5.2522:     YES     : 303
+:Clc1ccc(NC(=O)CC)cc1Cl                                                                        :     18.1956:     22.6800:     23.3856:     -0.7056:      0.0756:     YES     : 310
+:ClCC(=O)N(COCCCC)c1c(cccc1CC)CC                                                               :     20.0648:     23.8200:     25.6554:     -1.8354:      1.1322:     YES     : 313
+:Clc2ccccc2C(C(Cl)Cl)c1ccc(Cl)cc1                                                              :     20.2098:     24.9400:     25.8314:     -0.8914:      2.0973:     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              :      9.7294:     25.1500:     13.1047:     12.0453:     30.1426:     NO      : 316
+:Fc1ccc(cc1Cl)N(C(=O)c2ccccc2)[C@@H](C)C(=O)OC                                                 :     20.0488:     25.9000:     25.6360:      0.2640:      3.1791:     YES     : 318
+:S=P(OCC)(Oc1ccc(C#N)cc1)c2ccccc2                                                              :     20.8483:     28.4300:     26.6068:      1.8232:      4.1786:     YES     : 320
+:O=C(SCC)N1CCCCCC1                                                                             :     12.8347:     11.9200:     16.8756:     -4.9556:      0.1385:     YES     : 326
+:[O-][N+](=O)c1ccc(cc1)Oc2ccc(cc2[N+]([O-])=O)C(F)(F)F                                         :     20.7415:     26.5900:     26.4771:      0.1129:      3.1864:     YES     : 337
+:N#Cc3cncc3c1cccc2OC(F)(F)Oc12                                                                 :     20.4051:     28.9300:     26.0686:      2.8614:     10.1899:     YES     : 340
+:Clc1ccc(cc1)[C@H](C(C)C)C(=O)O[C@H](C#N)c3cccc(Oc2ccccc2)c3                                   :     25.8041:     34.6500:     32.6248:      2.0252:      4.2809:     YES     : 344
+:CC(C)(C)C(=O)N(Cc1ccccc1)C(C)C                                                                :     13.6581:     15.3000:     17.8755:     -2.5755:      2.1123:     YES     : 346
+:Clc2cc(Cl)ccc2c1ccc(Cl)cc1                                                                    :     16.6272:     18.1500:     21.4810:     -3.3310:      1.0708:     YES     : 348
+:Cc1csc(C)c1N(C(C)COC)C(=O)CCl                                                                 :     15.5473:     19.5500:     20.1696:     -0.6196:      8.1266:     YES     : 351
+:O=P(N(C)C)(N(C)C)n1nc(nc1N)c2ccccc2                                                           :     21.2028:     27.0200:     27.0372:     -0.0172:     10.1717:     YES     : 363
+:Cc1cc(ccc1S(=O)C)OP(=O)(NC(C)C)OCC                                                            :     24.0334:     31.0300:     30.4746:      0.5554:      5.1316:     YES     : 368
-:CC(C)OC(=O)Nc1ccccc1                                                                          :     12.6018:     11.3600:     16.5927:     -5.2327:      1.0830:     YES     : 15
-:CCN(C(=O)SCC)C1CCCCC1                                                                         :     14.5202:     13.5600:     18.9224:     -5.3624:      3.1094:     YES     : 16
-:CCOP(=S)(OCC)Oc1cnc2ccccc2n1                                                                  :     19.2936:     23.1000:     24.7189:     -1.6189:      2.1221:     YES     : 29
-:S=P(SCSP(=S)(OCC)OCC)(OCC)OCC                                                                 :     17.7538:     26.6900:     22.8491:      3.8409:      6.1334:     YES     : 41
-:COc1ccc(cc1)C(c2ccc(OC)cc2)C(Cl)(Cl)Cl                                                        :     22.5390:     29.3800:     28.6599:      0.7201:      2.1391:     YES     : 48
-:FC(F)(F)c1cc(ccc1)N2N=CC(NC)=C(Cl)C2=O                                                        :     18.6405:     29.9900:     23.9258:      6.0642:     16.1545:     NO      : 50
-:O=C(SCCC)N(CCCC)CC                                                                            :     12.4298:     10.1800:     16.3839:     -6.2039:      0.0960:     YES     : 58
-:COc1cc(Cl)c(cc1Cl)OC                                                                          :     14.7887:     11.8500:     19.2485:     -7.3985:      2.0584:     YES     : 60
-:Clc1c([N+]([O-])=O)c(Cl)c(Cl)cc1Cl                                                            :     13.5888:     13.5400:     17.7913:     -4.2513:      0.0740:     YES     : 61
-:[O-][N+](=O)c1cc(cc([N+]([O-])=O)c1N(CCC)CCC)C(F)(F)F                                         :     19.2883:     15.2300:     24.7124:     -9.4824:      2.2119:     YES     : 65
-:CCOP(=S)(OCC)OP(=S)(OCC)OCC                                                                   :     17.0045:     15.5500:     21.9391:     -6.3891:      0.1324:     YES     : 67
-:CSc1nc(NC)nc(NC(C)C)n1                                                                        :     17.4330:     19.6400:     22.4594:     -2.8194:      4.1194:     YES     : 76
-:CCN(CC)c1nc(C)cc(OP(=S)(OC)OC)n1                                                              :     18.1311:     20.3000:     23.3072:     -3.0072:      1.1631:     YES     : 79
-:OC(c1ccc(Cl)cc1)(c2ccc(Cl)cc2)C(Cl)(Cl)Cl                                                     :     19.5988:     21.3300:     25.0894:     -3.7594:      1.1217:     YES     : 82
-:CCN(CC)c1nc(C)cc(OP(=S)(OCC)OCC)n1                                                            :     18.3253:     21.5900:     23.5430:     -1.9530:      1.1685:     YES     : 84
-:CN(C)S(=O)(=O)N(SC(Cl)(Cl)F)c1ccc(C)cc1                                                       :     19.0110:     23.4500:     24.3757:     -0.9257:      6.1265:     YES     : 92
-:CC1(OC(=O)N(C1=O)c2cc(Cl)cc(Cl)c2)C(=O)OCC                                                    :     17.9799:     23.8300:     23.1236:      0.7064:      3.1682:     YES     : 93
-:Clc1cc(I)c(Cl)cc1OP(=S)(OC)OC                                                                 :     19.0620:     24.3300:     24.4376:     -0.1076:      9.0903:     YES     : 95
-:Brc1cc(Cl)c(OP(=O)(OCC)SCCC)cc1                                                               :     20.3599:     24.6500:     26.0137:     -1.3637:      3.1109:     YES     : 97
-:CC(C)(C)/N=C2\SCN(c1ccccc1)C(=O)N2C(C)C                                                       :     17.3634:     24.8700:     22.3750:      2.4950:     18.1436:     NO      : 99
-:Clc1ccc(cc1)S(=O)(=O)Oc2ccc(Cl)cc2                                                            :     22.6353:     25.0500:     28.7768:     -3.7268:      4.1047:     YES     : 101
-:CSc1nc(NCCCOC)nc(NC(C)C)n1                                                                    :     21.6326:     25.6300:     27.5591:     -1.9291:      5.1527:     YES     : 103
-:Clc1cc(OCCOC(=O)C(C)(Cl)Cl)c(Cl)cc1Cl                                                         :     20.9051:     25.6800:     26.6758:     -0.9958:      1.1263:     YES     : 104
-:Clc1ccc(cc1)C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl                                                        :     21.6700:     27.2200:     27.6046:     -0.3846:      1.1218:     YES     : 111
-:O=P(Sc1ccccc1)(Sc2ccccc2)OCC                                                                  :     19.1274:     27.9400:     24.5170:      3.4230:     11.0888:     YES     : 114
-:ClC2=C(Cl)[C@]3(Cl)C1COS(=O)(=O)OCC1[C@@]2(Cl)C3(Cl)Cl                                        :     17.2868:     29.0500:     22.2820:      6.7680:     23.1426:     NO      : 116
-:OC(c1ccc(Br)cc1)(c2ccc(Br)cc2)C(=O)OC(C)C                                                     :     19.0344:     29.3000:     24.4041:      4.8959:     12.1342:     YES     : 117
-:COP(=S)(OC)SCN1N=Nc2ccccc2C1=O                                                                :     20.1412:     31.4100:     25.7481:      5.6619:     12.1496:     YES     : 121
-:[O-][N+](=O)c1cc(cc([N+]([O-])=O)c1N(CCCC)CC)C(F)(F)F                                         :     16.2070:     15.2300:     20.9707:     -5.7407:      3.2031:     YES     : 133
-:CC(C)n1nc(OP(=S)(OCC)OCC)nc1Cl                                                                :     14.9705:     18.5400:     19.4692:     -0.9292:      2.1548:     YES     : 138
-:C[C@@H]2CN(CC(C)Cc1ccc(cc1)C(C)(C)C)C[C@H](C)O2                                               :     14.2217:     19.2200:     18.5598:      0.6602:      6.1635:     YES     : 139
-:ClCC(=O)N(CCOCCC)c1c(cccc1CC)CC                                                               :     19.3677:     24.6700:     24.8089:     -0.1389:      1.1262:     YES     : 160
-:O=C(OC)\C(=N\OC)c2ccccc2COc1ccccc1C                                                           :     16.0292:     25.0400:     20.7548:      4.2852:     14.1336:     NO      : 161
-:CCCc1cc2OCOc2cc1COCCOCCOCCCC                                                                  :     18.6739:     27.4600:     23.9663:      3.4937:      8.1546:     YES     : 164
-:CC(C)Oc1cccc(c1)NC(=O)c2ccccc2C                                                               :     21.0892:     27.9100:     26.8993:      1.0107:      2.1203:     YES     : 165
-:O=C(OCC)NCCOc1ccc(cc1)Oc2ccccc2                                                               :     21.0776:     29.5700:     26.8852:      2.6848:      4.1102:     YES     : 169
-:Clc1ccc(cc1)N(C(C)C)C(=O)CSP(=S)(OC)OC                                                        :     23.2718:     30.6800:     29.5497:      1.1303:      3.1474:     YES     : 171
-:CN(c1ccccc1)C(=O)COc2nc3ccccc3s2                                                              :     21.0593:     31.2900:     26.8630:      4.4270:     10.1169:     YES     : 172
-:Clc1ccc(cc1)Oc2ccc(c(Cl)c2)C4(Cn3ncnc3)OCC(C)O4                                               :     23.4359:     35.4000:     29.7490:      5.6510:     22.1570:     NO      : 178
-:O=C4C=1CCCCC=1C(=O)N4c2cc3c(cc2F)OCC(=O)N3CC#C                                                :     21.5130:     35.5000:     27.4140:      8.0860:     25.2344:     NO      : 179
-:O=C(OCCCCC)COc1cc(c(F)cc1Cl)N3C(=O)C=2CCCCC=2C3=O                                             :     25.0155:     36.3400:     31.6671:      4.6729:     20.2124:     NO      : 180
-:CN(C)P(F)(=O)N(C)C                                                                            :      7.0966:      5.6200:      9.9076:     -4.2876:      3.0848:     YES     : 181
-:Clc1ccc(C[C@@H](Cl)C(=O)OC)cc1                                                                :     12.6869:     13.5700:     16.6961:     -3.1261:      0.0789:     YES     : 187
-:CNC(=O)N(C)c1nc2ccccc2s1                                                                      :     16.1506:     16.3400:     20.9022:     -4.5622:      6.0951:     YES     : 193
-:Clc2ccc(Cl)cc2c1ccc(Cl)cc1                                                                    :     16.6272:     18.1900:     21.4810:     -3.2910:      1.0708:     YES     : 200
-:Clc2ccc(Cl)cc2c1cc(Cl)ccc1Cl                                                                  :     16.9979:     19.4800:     21.9311:     -2.4511:      1.0781:     YES     : 207
-:O=C1NCCN1C(=O)NCC(C)C                                                                         :     10.2029:     19.2400:     13.6797:      5.5603:      5.1238:     YES     : 208
-:O=S(C)(=O)c1cc(c(c(c1)[N+]([O-])=O)N(CCC)CCC)[N+]([O-])=O                                     :     23.3486:     30.9200:     29.6430:      1.2770:      2.1758:     YES     : 210
-:Clc1cccc(c1Cl)c2cncc2C#N                                                                      :     22.4221:     32.3700:     28.5180:      3.8520:      3.1270:     YES     : 212
-:Cc1cc(OP(=S)(OCC)OCC)nc(n1)N(C)C                                                              :     17.8930:     20.5900:     23.0180:     -2.4280:      4.1506:     YES     : 215
-:CCOP(=S)(OCC)SCS(=O)(=O)CC                                                                    :     17.2238:     23.1500:     22.2055:      0.9445:      2.1075:     YES     : 227
-:FC(F)(F)c1cccc(c1)N2CC(CCl)C(Cl)C2=O                                                          :     16.0915:     24.3100:     20.8304:      3.4796:     13.1433:     NO      : 231
-:ClC(Cl)C(c1ccc(CC)cc1)c2ccc(cc2)CC                                                            :     21.1079:     24.8100:     26.9220:     -2.1120:      1.1211:     YES     : 233
-:O=S(=O)(CCSP(=S)(OCC)OCC)CC                                                                   :     18.9057:     26.1600:     24.2478:      1.9122:      3.1172:     YES     : 238
-:Cc1cc(ccc1S(=O)C)OP(=S)(OC)OC                                                                 :     21.2105:     28.0600:     27.0467:      1.0133:      4.1140:     YES     : 245
-:O=C(O)COc1nc(F)c(Cl)c(N)c1Cl                                                                  :     18.3877:     28.4500:     23.6188:      4.8312:      4.1180:     YES     : 247
-:O=C1C(=NN=C(C)N1N)c2ccccc2                                                                    :     22.9632:     28.6300:     29.1750:     -0.5450:      9.1552:     YES     : 248
-:Clc2c(C(=O)NCc1ccc(cc1)C(C)(C)C)n(C)nc2CC                                                     :     21.8053:     29.3200:     27.7689:      1.5511:      5.1772:     YES     : 251
-:[O-][N+](=O)c1cc2c(c(c1C)[N+]([O-])=O)C(C)(C)CC2(C)C                                          :     16.7172:     19.4600:     21.5903:     -2.1303:      4.1519:     YES     : 253
-:ClCC(=O)N(CC=C)CC=C                                                                           :      9.6793:      8.7800:     13.0439:     -4.2639:      3.0898:     YES     : 259
-:ClC(Cl)(Cl)c1nc(OCC)sn1                                                                       :     10.9619:     10.4200:     14.6014:     -4.1814:      7.0860:     YES     : 260
-:CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n2cncn2                                                          :     17.9061:     22.2200:     23.0340:     -0.8140:      4.1334:     YES     : 272
-:CN(C)C(=O)SCCCCOc1ccccc1                                                                      :     18.3122:     23.7900:     23.5271:      0.2629:      2.0939:     YES     : 276
-:CC(C)(C)c1ccc(OCC(C)OS(=O)OCCCl)cc1                                                           :     19.9491:     25.6000:     25.5148:      0.0852:      6.1259:     YES     : 279
-:Clc1ccc(cc1)C(C(Cl)Cl)c2ccc(Cl)cc2                                                            :     19.8538:     26.5900:     25.3992:      1.1908:      1.1086:     YES     : 282
-:CSc1ccc(OP(=S)(OCC)SCCC)cc1                                                                   :     20.7929:     26.8700:     26.5395:      0.3305:      3.1155:     YES     : 283
-:Clc1ccc(c(Cl)c1)[C@]3(Cn2ncnc2)OC[C@@H](CC)O3                                                 :     17.7330:     26.8100:     22.8238:      3.9862:     12.1390:     YES     : 284
-:O=S(C)c1ccc(OP(=S)(OCC)OCC)cc1                                                                :     20.7005:     27.9400:     26.4274:      1.5126:      1.1211:     YES     : 286
-:CCCN(CCC)C(=O)SCC                                                                             :     10.1938:      8.5400:     13.6687:     -5.1287:      2.0777:     YES     : 295
-:N#Cc1c(Cl)cccc1Cl                                                                             :     12.5999:      9.7500:     16.5904:     -6.8404:      1.0784:     YES     : 296
-:Clc1cc(NC(=O)N(C)OC)ccc1Br                                                                    :     19.2654:     24.3700:     24.6846:     -0.3146:      3.0873:     YES     : 314
-:Clc2ccccc2C(c1ccc(Cl)cc1)C(Cl)(Cl)Cl                                                          :     20.0074:     25.5600:     25.5857:     -0.0257:      2.1079:     YES     : 317
-:CCOP(=S)(OCC)Oc1ncn(n1)c2ccccc2                                                               :     22.9956:     28.2300:     29.2144:     -0.9844:      3.1592:     YES     : 319
-:S=P(OCC)(Oc1ccc(cc1)[N+]([O-])=O)c2ccccc2                                                     :     21.7053:     30.0600:     27.6475:      2.4125:      4.1274:     YES     : 322
-:CN(C)C2=NC(=O)N(C1CCCCC1)C(=O)N2C                                                             :     21.8948:     30.1400:     27.8775:      2.2625:     10.1534:     YES     : 323
-:c1cc(ccc1)c2ccccc2                                                                            :     12.9141:      9.0000:     16.9721:     -7.9721:      0.0636:     YES     : 325
-:Cl[C@@H]1[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@H](Cl)[C@@H]1Cl                                       :     10.1455:     17.4800:     13.6100:      3.8700:      4.0991:     YES     : 327
-:ClC2=C(Cl)C3(Cl)C1C=CC(Cl)C1C2(Cl)C3(Cl)Cl                                                    :     12.2924:     18.4900:     16.2170:      2.2730:     17.1433:     NO      : 330
-:COP(=S)(OC)SCC(=O)N(C)C=O                                                                     :     17.5883:     21.4200:     22.6480:     -1.2280:      0.1173:     YES     : 332
-:Cc2ccc(/N=C/N(C)/C=N/c1ccc(C)cc1C)c(C)c2                                                      :     18.9979:     30.2900:     24.3598:      5.9302:     29.1076:     NO      : 341
-:CCC\C(=N\OCC)C=1C(=O)CC(CC=1O)C2CCCSC2                                                        :     14.8822:     33.0500:     19.3620:     13.6880:     20.1880:     NO      : 343
-:Clc1c(OC)c(Cl)c(Cl)c(Cl)c1Cl                                                                  :     14.5285:     15.1900:     18.9324:     -3.7424:      0.0777:     YES     : 345
-:n1c3ccccc3nc1c2ccco2                                                                          :     15.6435:     22.1000:     20.2864:      1.8136:     10.0836:     YES     : 357
-:O=C(c1ccc(Br)cc1)c2ccc(Br)cc2                                                                 :     17.7961:     25.3000:     22.9004:      2.3996:     12.0772:     YES     : 359
-:CC1CS\C(=N/P(=O)(OCC)OCC)S1                                                                   :     12.7343:     25.2900:     16.7537:      8.5363:     16.1070:     NO      : 360
-:Cc1cc(ccc1S(=O)(C)=O)OP(=S)(OC)OC                                                             :     22.2620:     28.5500:     28.3235:      0.2265:      4.1244:     YES     : 365
-:BrC2CC(Cn1cncn1)(OC2)c3ccc(Cl)cc3Cl                                                           :     20.5624:     29.9000:     26.2596:      3.6404:     14.1458:     NO      : 367
#:Clc1nc(NCC)nc(NCC)n1                                                                          :     15.0033:     17.8500:     19.5090:     -1.6590:      3.1086:     YES     : 2
#:COP(=S)(NCC)OC(\C)=C/C(=O)OC(C)C                                                              :     13.9054:     17.9700:     18.1758:     -0.2058:     13.1415:     NO      : 3
#:Clc1cc(Cl)ccc1OP(=S)(OCC)OCC                                                                  :     18.6198:     18.8000:     23.9007:     -5.1007:      3.0952:     YES     : 4
#:Clc2nc(NC1CC1)nc(NC(C)C)n2                                                                    :     17.8964:     20.1800:     23.0222:     -2.8422:      8.1401:     YES     : 6
#:O=C2c1ccccc1C(=O)c3ccccc23                                                                    :     15.1348:     21.4900:     19.6687:      1.8213:      5.0968:     YES     : 10
#:ClC(Cl)C(=O)N(CC=C)CC=C                                                                       :     10.5767:      9.7400:     14.1336:     -4.3936:      3.0976:     YES     : 13
#:CSc1nc(NC(C)C)nc(NC(C)C)n1                                                                    :     18.3336:     20.1300:     23.5531:     -3.4231:      4.1435:     YES     : 19
#:CCSCSP(=S)(OCC)OCC                                                                            :     13.2500:     15.4600:     17.3799:     -1.9199:      3.0834:     YES     : 21
#:Nc1nc(NC(C)C)nc(Cl)n1                                                                         :     14.0369:     16.7600:     18.3355:     -1.5755:      2.1215:     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                         :     14.8032:     23.2900:     19.2660:      4.0240:     20.1306:     NO      : 30
#:O=C(OCC)C(SP(=S)(OC)OC)c1ccccc1                                                               :     18.6983:     23.3000:     23.9959:     -0.6959:      1.1277:     YES     : 31
#:Clc1cc(Cl)ccc1OP(=S)(OCC)SCCC                                                                 :     21.9051:     24.0400:     27.8901:     -3.8501:      3.1082:     YES     : 33
#:Clc1cc(cc(Cl)c1)N2C(=O)C3(C)CC3(C)C2=O                                                        :     19.5178:     24.3600:     24.9911:     -0.6311:     13.1436:     NO      : 36
#:O=C1SC(=NN1CSP(=S)(OC)OC)OC                                                                   :     14.8530:     24.4900:     19.3265:      5.1635:     11.1329:     YES     : 37
#:Clc2cc(Cl)ccc2Oc1ccc(OC(C)C(=O)OC)cc1                                                         :     23.0541:     28.0800:     29.2854:     -1.2054:      2.1394:     YES     : 43
#:Cl\C(Cl)=C/[C@@H]3[C@@H](C(=O)OCc2cccc(Oc1ccccc1)c2)C3(C)C                                    :     17.5273:     31.6800:     22.5740:      9.1060:     17.1959:     NO      : 54
#:Cl\C=C(\Cl)CSC(=O)N(C(C)C)C(C)C                                                               :      5.9937:     15.2900:      8.5683:      6.7217:     13.1242:     NO      : 64
#:Clc1cc(NC(=O)OC(C)C)ccc1                                                                      :     18.2558:     15.4900:     23.4586:     -7.9686:      0.0868:     YES     : 66
#:CC(C)(C)SCSP(=S)(OCC)OCC                                                                      :     14.6190:     16.8300:     19.0424:     -2.2124:      2.1110:     YES     : 69
#:Clc1nc(NC(C)C)nc(NC(C)C)n1                                                                    :     19.4468:     17.6700:     24.9049:     -7.2349:      1.1462:     YES     : 71
#:S=P(Oc1ccc(cc1)C#N)(OC)OC                                                                     :     13.9617:     18.7300:     18.2442:      0.4858:      5.1473:     YES     : 74
#:Clc1cc(Cl)c(Cl)nc1OP(=S)(OC)OC                                                                :     19.5908:     19.3800:     25.0798:     -5.6998:      5.1002:     YES     : 75
#:ClCC(=O)N(CCOC)c1c(C)cccc1C                                                                   :     14.3693:     19.8000:     18.7391:      1.0609:      1.0945:     YES     : 77
#:ClCC(=O)N(COC)c1c(cccc1CC)CC                                                                  :     18.3794:     20.0300:     23.6087:     -3.5787:      1.1121:     YES     : 78
#:CCCOP(=S)(OP(=S)(OCCC)OCCC)OCCC                                                               :     20.1813:     20.6200:     25.7968:     -5.1768:      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                :     12.1992:     21.6300:     16.1038:      5.5262:     26.1385:     NO      : 83
#:Clc1cc(ccc1OP(=O)(NC)OC)C(C)(C)C                                                              :     22.9556:     22.9300:     29.1658:     -6.2358:      4.1193:     YES     : 89
#:ClC2=C(Cl)[C@]3(Cl)[C@H]1C[C@H](Cl)[C@H](Cl)[C@H]1[C@@]2(Cl)C3(Cl)Cl                          :     15.8833:     23.5500:     20.5776:      2.9724:     20.1326:     NO      : 91
#:O=P(OC)(OC)OC(\C)=C\C(=O)OC(C)c1ccccc1                                                        :     17.8523:     23.9400:     22.9686:      0.9714:     12.1750:     YES     : 94
#:Clc1cc(C(=C\Cl)\OP(=O)(OOC)OOC)c(Cl)cc1Cl                                                     :     18.5484:     24.3600:     23.8140:      0.5460:     16.1290:     NO      : 96
#:OC(CCCC)(Cn1cncn1)c2ccc(Cl)cc2Cl                                                              :     22.7892:     24.9200:     28.9637:     -4.0437:      6.1474:     YES     : 100
#:O[C@H]([C@H](Cc1ccc(Cl)cc1)n2cncn2)C(C)(C)C                                                   :     14.5656:     25.2100:     18.9775:      6.2325:      6.1447:     YES     : 102
#:OC(c1ccc(Cl)cc1)(c2ccc(Cl)cc2)C(=O)OC(C)C                                                     :     20.4757:     25.8500:     26.1543:     -0.3043:      0.1433:     YES     : 105
#:Clc1ccc(cc1Cl)N(C(=O)c2ccccc2)[C@@H](C)C(=O)OCC                                               :     23.5731:     29.4000:     29.9157:     -0.5157:      1.1866:     YES     : 118
#:COP(=S)(OC)O\C=C(/C)C(=O)OC                                                                   :      9.6815:     11.8600:     13.0465:     -1.1865:     10.1259:     YES     : 129
#:Cl/C(Cl)=C(/Cl)CSC(=O)N(C(C)C)C(C)C                                                           :     10.8864:     17.1200:     14.5097:      2.6103:     18.0967:     NO      : 135
#:CSc1nc(NCC)nc(NC(C)C)n1                                                                       :     16.1693:     20.1100:     20.9249:     -0.8149:      5.1203:     YES     : 143
#:O=[N+]([O-])c1ccc(cc1Cl)OP(=S)(OC)OC                                                          :     18.8251:     22.8600:     24.1500:     -1.2900:      1.1142:     YES     : 153
#:O=C2CC(OC(=O)C1C(/C=C(\C)C)C1(C)C)C(C)=C2CC#C                                                 :     17.7295:     23.1100:     22.8195:      0.2905:     23.1907:     NO      : 154
#:CCOP(=S)(OCC)SCC(=O)N(C)C(=O)OCC                                                              :     19.1499:     23.4600:     24.5444:     -1.0844:      0.1460:     YES     : 156
#:FC(F)C(F)(F)OCC(Cn1cncn1)c2ccc(Cl)cc2Cl                                                       :     20.4297:     23.3500:     26.0985:     -2.7485:      9.2029:     YES     : 157
#:Clc2cccc(F)c2CN(CC)c1c(cc(cc1[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O                               :     22.2505:     24.1000:     28.3095:     -4.2095:      5.2375:     YES     : 158
#:CC(C)(C)C(O)C(Oc1ccc(Cl)cc1)n2cncn2                                                           :     16.6350:     24.2200:     21.4905:      2.7295:      5.1340:     YES     : 159
#:C[Si](Cn1cncn1)(c2ccc(F)cc2)c3ccc(F)cc3                                                       :     21.3242:     26.1900:     27.1846:     -0.9946:     10.1874:     YES     : 163
#:CC(C)(C)c1ccc(cc1)CCOc3ncnc2ccccc23                                                           :     22.6792:     28.9700:     28.8302:      0.1398:      7.1418:     YES     : 167
#:CC(C)(C)N2N=CC(SCc1ccc(cc1)C(C)(C)C)=C(Cl)C2=O                                                :     21.8521:     31.8600:     27.8258:      4.0342:     14.1697:     NO      : 174
#:Clc2cc(ccc2Oc1cc(C(=O)OCC(=O)OCC)c(cc1)[N+]([O-])=O)C(F)(F)F                                  :     26.7209:     32.0100:     33.7381:     -1.7281:      4.2291:     YES     : 175
#:CC(C)COP(=O)(OCC(C)C)OCC(C)C                                                                  :     11.4527:     11.6500:     15.1973:     -3.5473:      0.1211:     YES     : 184
#:Nc1c(Cl)c(C)cc(Cl)c1Cl                                                                        :     13.0768:     14.2200:     17.1696:     -2.9496:      0.0725:     YES     : 189
#:COc1nc(NCC)nc(NCC)n1                                                                          :     15.8146:     16.6900:     20.4943:     -3.8043:      4.1097:     YES     : 194
#:COc1nc(NCC)nc(NC(C)C)n1                                                                       :     18.0938:     16.7000:     23.2619:     -6.5619:      3.1243:     YES     : 195
#:Clc1nc(NCC)nc(n1)N(CC)CC                                                                      :     15.2748:     17.5300:     19.8386:     -2.3086:      5.1170:     YES     : 197
#:O=[N+]([O-])c1cc(cc(c1)C(=O)OC(C)C)C(=O)OC(C)C                                                :     16.8110:     21.6900:     21.7042:     -0.0142:      1.1551:     YES     : 219
#:CC(C)NP(=O)(OCC)Oc1ccccc1C(=O)OC(C)C                                                          :     20.1024:     22.0400:     25.7010:     -3.6610:      3.1324:     YES     : 221
#:Clc1cc(ccc1OP(=S)(OC)OC)[N+]([O-])=O                                                          :     20.4130:     22.4400:     26.0782:     -3.6382:      3.1089:     YES     : 224
#:S=P(N)(Oc1ccccc1C(=O)OC(C)C)OC                                                                :     18.2363:     22.8700:     23.4349:     -0.5649:      5.1072:     YES     : 226
#:Clc1cc(Cl)ccc1C(/OP(=O)(OCC)OCC)=C\Br                                                         :     18.0461:     24.6200:     23.2040:      1.4160:     11.1224:     YES     : 232
#:OC(Cn1cncn1)(c2ccccc2F)c3ccc(F)cc3                                                            :     20.7083:     25.3100:     26.4367:     -1.1267:     10.1754:     YES     : 236
#:O=C(OCc2cc(Cc1ccccc1)oc2)[C@@H]3[C@H](/C=C(\C)C)C3(C)C                                        :     18.9990:     27.2600:     24.3611:      2.8989:     24.1950:     NO      : 241
#:O=C(OCC#C)[C@@H](C)Oc1ccc(cc1)Oc2ncc(Cl)cc2F                                                  :     18.2379:     27.7400:     23.4368:      4.3032:      9.1568:     YES     : 244
#:[O-][N+](=O)c1ccc(OP(=O)(OC)OC)cc1                                                            :     19.1050:     19.8300:     24.4898:     -4.6598:      0.1052:     YES     : 256
#:COc1nc(NCC)nc(N[C@H](C)CC)n1                                                                  :     18.9429:     18.3600:     24.2930:     -5.9330:      3.1376:     YES     : 263
#:O=C(Oc1cc(C)c(c(C)c1)N(C)C)NC                                                                 :     19.1224:     18.8300:     24.5109:     -5.6809:      1.1033:     YES     : 264
#:Cc1cc(ccc1SC)OP(=S)(OC)OC                                                                     :     17.8172:     21.5300:     22.9260:     -1.3960:      4.0991:     YES     : 270
#:[O-][N+](=O)c1ccc(OP(=O)(OCC)OCC)cc1                                                          :     19.2992:     21.5700:     24.7256:     -3.1556:      0.1106:     YES     : 271
#:S=P(Oc1ccc(cc1)[N+]([O-])=O)(OCC)OCC                                                          :     18.8524:     22.3200:     24.1831:     -1.8631:      4.1018:     YES     : 273
#:CCN(CC)C(=O)C(C)Oc2cccc1ccccc12                                                               :     17.6689:     24.8400:     22.7459:      2.0941:      4.1098:     YES     : 277
#:CCCCN(CCCC)SN(C)C(=O)Oc1cccc2CC(C)(C)Oc12                                                     :     26.2830:     28.7000:     33.2063:     -4.5063:      8.1779:     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~~:     12.8016:     28.7200:     16.8354:     11.8846:     47.0949:     NO      : 288
#:CCOP(=S)(OCC)OC=1C=CC(=O)N(N=1)c2ccccc2                                                       :     23.7473:     30.1700:     30.1272:      0.0428:      8.1838:     YES     : 291
#:O=P(OC)(OC)OC(/C)=C/C(=O)OC                                                                   :     10.9415:     11.2300:     14.5766:     -3.3466:     17.0932:     NO      : 297
#:CCCSP(=O)(SCCC)OCC                                                                            :     12.5624:     14.4000:     16.5449:     -2.1449:      1.0957:     YES     : 299
#:CSc1nc(NCC)nc(NC(C)(C)C)n1                                                                    :     17.4449:     20.6100:     22.4739:     -1.8639:      5.1345:     YES     : 306
#:Clc2cc(OP(=S)(OC)c1ccccc1)c(Cl)cc2Br                                                          :     25.5219:     30.1900:     32.2821:     -2.0921:      3.1290:     YES     : 321
#:CCOP(=S)(OCC)SCN1N=Nc2ccccc2C1=O                                                              :     20.7463:     32.0100:     26.4829:      5.5271:     12.1570:     YES     : 324
#:O=C1C(=NN=C(SC)N1N)C(C)(C)C                                                                   :     20.0739:     20.3300:     25.6664:     -5.3364:     11.1559:     YES     : 331
#:O=C2CC(OC(=O)[C@@H]1[C@@H](/C=C(\C)C)C1(C)C)C(C)=C2CC=C                                       :     13.7154:     22.2900:     17.9451:      4.3449:     23.1856:     NO      : 333
#:Clc2ccccc2/C(=C(/Cl)Cl)c1ccc(Cl)cc1                                                           :     17.9812:     22.6400:     23.1252:     -0.4852:     14.0807:     NO      : 334
#:OC(c1ccc(Cl)cc1)(c2ccc(Cl)cc2)C(=O)OCC                                                        :     18.8650:     25.9000:     24.1984:      1.7016:      0.1276:     YES     : 336
#:OC(\C(=C/c1ccc(Cl)cc1Cl)n2cncn2)C(C)(C)C                                                      :     15.1508:     27.0300:     19.6881:      7.3419:     16.1558:     NO      : 338
#:COc1c(cc(c(C)c1[N+]([O-])=O)[N+]([O-])=O)C(C)(C)C                                             :     20.2474:     18.6200:     25.8771:     -7.2571:      1.1411:     YES     : 349
#:CCCN(CCC)C(=O)SCc1ccccc1                                                                      :     13.9950:     19.5100:     18.2846:      1.2254:      3.0889:     YES     : 350
#:Clc1ccc(NC(=O)C(C)(C)CCC)cc1                                                                  :     19.4162:     20.0200:     24.8677:     -4.8477:      1.1001:     YES     : 352
#:ClC2=C(Cl)[C@@]3(Cl)C1C(C(Cl)OC1Cl)[C@]2(Cl)C3(Cl)Cl                                          :     15.4217:     20.5500:     20.0171:      0.5329:     20.1322:     NO      : 353
#:Clc1cc(OP(=S)(CC)OCC)c(Cl)cc1Cl                                                               :     20.3027:     21.1000:     25.9442:     -4.8442:      0.1149:     YES     : 354
#:Clc1c(C(=O)OC)c(Cl)c(Cl)c(C(=O)OC)c1Cl                                                        :     19.0018:     21.2500:     24.3646:     -3.1146:      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                :     15.7691:     23.6200:     20.4390:      3.1810:     21.1397:     NO      : 358
#:Clc2cc(c1cc(Cl)c(Cl)cc1Cl)c(Cl)cc2Cl                                                          :     22.2964:     25.6400:     28.3653:     -2.7253:      2.0974:     YES     : 361
#:OC(C(Cc1ccc(Cl)cc1Cl)n2cncn2)C(C)(C)C                                                         :     14.2464:     25.9500:     18.5899:      7.3601:      8.1435:     YES     : 362
#:O=P(Oc1ccccc1)(Oc2ccccc2)Oc3ccccc3                                                            :     27.1456:     28.6500:     34.2539:     -5.6039:      7.1268:     YES     : 366
