This file contains prediction for the invisible validation set

Data taken from file #ValidationSet188.txt

The average of DefectSMILES =     0.03106
Substance falls into domain of applicability if DefectSMILES <      0.06212

Rm2(x,y) calculation for validation set from input file
n           =     188
r2          =    0.8828
r02         =    0.8782
rr02        =    0.8805
(r2-r02)/r2 =    0.0052 should be < 0.1
(r2-rr02)/r2=    0.0026 should be < 0.1
k           =    0.9724 should be 0.85 <  k < 1.15
kk          =    1.0190 should be 0.85 < kk < 1.15
Rm2(test)   =    0.8228 should be > 0.5


Rm2(y,x) calculation for validation set from input file
n           =     188
r2          =    0.8828
r02         =    0.8805
rr02        =    0.8782
(r2-r02)/r2 =    0.0026 should be < 0.1
(r2-rr02)/r2=    0.0052 should be < 0.1
k           =    1.0190 should be 0.85 <  k < 1.15
kk          =    0.9724 should be 0.85 < kk < 1.15
R*m2(test)  =    0.8401 should be > 0.5

Average Rm2 = 0.8315 should be larger 0.5
Delta Rm2 = 0.0173 should be lower 0.2

IIC(validation)             =   0.7419
CII(validation)             =   0.9141
RMSE(validation)            =   0.4304
MAE(validation)             =   0.3241
CCC(validation)             =   0.9361
Y-randomization(validation) =   0.0045
q2(validation)              =   0.8809

The number of active (not blocked) attributes      =23

Set:        CAS  :SMILES                                                                           :  DCW       :  Expr      :  Calc      : Expr-Calc  :DefectSMILES: Applicability 
#:        71-41-0:[jap][24h]CCCCCO                                                                 :     1.66071:      2.3200:      2.2312:      0.0888:      0.0093:    YES   
#:       120-82-1:[jap][24h]Clc1cc(Cl)c(Cl)cc1                                                     :     4.09296:      4.7400:      4.0678:      0.6722:      0.0175:    YES   
+:       118-74-1:[jap][24h]Clc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl                                           :     5.82789:      4.8200:      5.3779:     -0.5579:      0.0217:    YES   
*:       108-42-9:[jap][24h]Nc1cc(Cl)ccc1                                                          :     2.85146:      3.3000:      3.1303:      0.1697:      0.0164:    YES   
-:       554-00-7:[jap][24h]Clc1cc(Cl)c(N)cc1                                                      :     3.43498:      3.8100:      3.5710:      0.2390:      0.0183:    YES   
-:        95-76-1:[jap][24h]Nc1cc(Cl)c(Cl)cc1                                                      :     3.43498:      4.0400:      3.5710:      0.4690:      0.0183:    YES   
-:       634-93-5:[jap][24h]Clc1cc(Cl)cc(Cl)c1N                                                    :     4.00286:      4.3400:      3.9998:      0.3402:      0.0187:    YES   
+:        88-72-2:[jap][24h]Cc1ccccc1[N+](=O)[O-]                                                  :     3.55190:      3.6300:      3.6593:     -0.0293:      0.0286:    YES   
+:        99-99-0:[jap][24h]Cc1ccc(cc1)[N+](=O)[O-]                                                :     3.56754:      3.4500:      3.6711:     -0.2211:      0.0300:    YES   
#:       100-02-7:[jap][24h]O=[N+]([O-])c1ccc(O)cc1                                                :     3.38198:      3.9300:      3.5309:      0.3991:      0.0295:    YES   
*:        88-74-4:[jap][24h]O=[N+]([O-])c1ccccc1N                                                  :     3.25942:      3.1800:      3.4384:     -0.2584:      0.0288:    YES   
+:       100-01-6:[jap][24h]O=[N+]([O-])c1ccc(N)cc1                                                :     3.27506:      3.0400:      3.4502:     -0.4102:      0.0302:    YES   
#:       528-29-0:[jap][24h]O=[N+]([O-])c1ccccc1[N+]([O-])=O                                       :     4.34100:      4.0400:      4.2551:     -0.2151:      0.0419:    YES   
*:        97-00-7:[jap][24h]O=[N+]([O-])c1cc(ccc1Cl)[N+]([O-])=O                                   :     4.92452:      5.1800:      4.6958:      0.4842:      0.0437:    YES   
#:    175013-18-0:[jap][24h]O=C(OC)N(OC)c3ccccc3COc1ccn(n1)c2ccc(Cl)cc2                            :     8.90421:      7.7400:      7.7009:      0.0391:      0.0810:          No
-:    143390-89-0:[jap][24h]O=C(OC)/C(=N\OC)c2ccccc2COc1ccccc1C                                    :     6.46311:      5.7100:      5.8576:     -0.1476:      0.0559:    YES   
*:    131860-33-8:[jap][24h]O=C(OC)/C(=C\OC)c3ccccc3Oc2cc(Oc1ccccc1C#N)ncn2                        :     6.37269:      5.9400:      5.7893:      0.1507:      0.0957:          No
#:        71-41-0:[che][24h]CCCCCO                                                                 :     1.58068:      2.3200:      2.1707:      0.1493:      0.0103:    YES   
-:       120-82-1:[che][24h]Clc1cc(Cl)c(Cl)cc1                                                     :     4.01293:      4.7400:      4.0074:      0.7326:      0.0185:    YES   
*:       108-42-9:[che][24h]Nc1cc(Cl)ccc1                                                          :     2.77143:      3.3000:      3.0699:      0.2301:      0.0174:    YES   
*:       554-00-7:[che][24h]Clc1cc(Cl)c(N)cc1                                                      :     3.35495:      3.8100:      3.5105:      0.2995:      0.0193:    YES   
+:        95-76-1:[che][24h]Nc1cc(Cl)c(Cl)cc1                                                      :     3.35495:      4.0400:      3.5105:      0.5295:      0.0193:    YES   
*:        88-72-2:[che][24h]Cc1ccccc1[N+](=O)[O-]                                                  :     3.47187:      3.6300:      3.5988:      0.0312:      0.0296:    YES   
#:        99-99-0:[che][24h]Cc1ccc(cc1)[N+](=O)[O-]                                                :     3.48751:      3.4500:      3.6106:     -0.1606:      0.0310:    YES   
-:       100-02-7:[che][24h]O=[N+]([O-])c1ccc(O)cc1                                                :     3.30195:      3.9300:      3.4705:      0.4595:      0.0305:    YES   
*:        88-74-4:[che][24h]O=[N+]([O-])c1ccccc1N                                                  :     3.17939:      3.1800:      3.3780:     -0.1980:      0.0298:    YES   
*:       100-01-6:[che][24h]O=[N+]([O-])c1ccc(N)cc1                                                :     3.19503:      3.0400:      3.3898:     -0.3498:      0.0312:    YES   
+:       528-29-0:[che][24h]O=[N+]([O-])c1ccccc1[N+]([O-])=O                                       :     4.26097:      4.0400:      4.1947:     -0.1547:      0.0429:    YES   
*:        97-00-7:[che][24h]O=[N+]([O-])c1cc(ccc1Cl)[N+]([O-])=O                                   :     4.84449:      5.1800:      4.6353:      0.5447:      0.0447:    YES   
+:    175013-18-0:[che][24h]O=C(OC)N(OC)c3ccccc3COc1ccn(n1)c2ccc(Cl)cc2                            :     8.82418:      7.7400:      7.6405:      0.0995:      0.0820:          No
+:    143390-89-0:[che][24h]O=C(OC)/C(=N\OC)c2ccccc2COc1ccccc1C                                    :     6.38309:      5.7100:      5.7972:     -0.0872:      0.0569:    YES   
*:    131860-33-8:[che][24h]O=C(OC)/C(=C\OC)c3ccccc3Oc2cc(Oc1ccccc1C#N)ncn2                        :     6.29266:      5.9400:      5.7289:      0.2111:      0.0967:          No
+:       118-74-1:[che][24h]Clc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl                                           :     5.74786:      4.8200:      5.3175:     -0.4975:      0.0227:    YES   
-:       634-93-5:[che][24h]Clc1cc(Cl)cc(Cl)c1N                                                    :     3.92283:      4.3400:      3.9394:      0.4006:      0.0197:    YES   
*:        71-41-0:[jap][48h]CCCCCO                                                                 :     1.81407:      2.3300:      2.3470:     -0.0170:      0.0120:    YES   
#:       120-82-1:[jap][48h]Clc1cc(Cl)c(Cl)cc1                                                     :     4.24632:      4.7900:      4.1836:      0.6064:      0.0202:    YES   
+:       118-74-1:[jap][48h]Clc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl                                           :     5.98124:      4.8900:      5.4937:     -0.6037:      0.0244:    YES   
#:       108-42-9:[jap][48h]Nc1cc(Cl)ccc1                                                          :     3.00482:      3.3600:      3.2461:      0.1139:      0.0191:    YES   
-:       554-00-7:[jap][48h]Clc1cc(Cl)c(N)cc1                                                      :     3.58834:      3.9300:      3.6868:      0.2432:      0.0210:    YES   
#:        95-76-1:[jap][48h]Nc1cc(Cl)c(Cl)cc1                                                      :     3.58834:      4.2800:      3.6868:      0.5932:      0.0210:    YES   
#:       634-93-5:[jap][48h]Clc1cc(Cl)cc(Cl)c1N                                                    :     4.15622:      4.3400:      4.1156:      0.2244:      0.0214:    YES   
+:        88-72-2:[jap][48h]Cc1ccccc1[N+](=O)[O-]                                                  :     3.70525:      3.6300:      3.7751:     -0.1451:      0.0313:    YES   
*:        99-99-0:[jap][48h]Cc1ccc(cc1)[N+](=O)[O-]                                                :     3.72090:      3.4700:      3.7869:     -0.3169:      0.0327:    YES   
*:       100-02-7:[jap][48h]O=[N+]([O-])c1ccc(O)cc1                                                :     3.53534:      3.9500:      3.6467:      0.3033:      0.0322:    YES   
#:        88-74-4:[jap][48h]O=[N+]([O-])c1ccccc1N                                                  :     3.41278:      3.2200:      3.5542:     -0.3342:      0.0315:    YES   
#:       100-01-6:[jap][48h]O=[N+]([O-])c1ccc(N)cc1                                                :     3.42842:      3.0800:      3.5660:     -0.4860:      0.0329:    YES   
-:       528-29-0:[jap][48h]O=[N+]([O-])c1ccccc1[N+]([O-])=O                                       :     4.49436:      4.2800:      4.3709:     -0.0909:      0.0446:    YES   
-:        97-00-7:[jap][48h]O=[N+]([O-])c1cc(ccc1Cl)[N+]([O-])=O                                   :     5.07788:      5.7500:      4.8116:      0.9384:      0.0464:    YES   
-:    175013-18-0:[jap][48h]O=C(OC)N(OC)c3ccccc3COc1ccn(n1)c2ccc(Cl)cc2                            :     9.05756:      7.7900:      7.8168:     -0.0268:      0.0837:          No
+:    143390-89-0:[jap][48h]O=C(OC)/C(=N\OC)c2ccccc2COc1ccccc1C                                    :     6.61647:      6.1100:      5.9734:      0.1366:      0.0586:    YES   
#:    131860-33-8:[jap][48h]O=C(OC)/C(=C\OC)c3ccccc3Oc2cc(Oc1ccccc1C#N)ncn2                        :     6.52605:      5.9500:      5.9051:      0.0449:      0.0984:          No
*:        71-41-0:[che][48h]CCCCCO                                                                 :     1.73404:      2.3300:      2.2865:      0.0435:      0.0130:    YES   
#:       120-82-1:[che][48h]Clc1cc(Cl)c(Cl)cc1                                                     :     4.16629:      4.7900:      4.1232:      0.6668:      0.0212:    YES   
*:       108-42-9:[che][48h]Nc1cc(Cl)ccc1                                                          :     2.92479:      3.3600:      3.1857:      0.1743:      0.0201:    YES   
#:       554-00-7:[che][48h]Clc1cc(Cl)c(N)cc1                                                      :     3.50831:      3.9300:      3.6263:      0.3037:      0.0219:    YES   
*:        95-76-1:[che][48h]Nc1cc(Cl)c(Cl)cc1                                                      :     3.50831:      4.2800:      3.6263:      0.6537:      0.0219:    YES   
*:        88-72-2:[che][48h]Cc1ccccc1[N+](=O)[O-]                                                  :     3.62522:      3.6300:      3.7146:     -0.0846:      0.0323:    YES   
-:        99-99-0:[che][48h]Cc1ccc(cc1)[N+](=O)[O-]                                                :     3.64087:      3.4700:      3.7264:     -0.2564:      0.0337:    YES   
+:       100-02-7:[che][48h]O=[N+]([O-])c1ccc(O)cc1                                                :     3.45531:      3.9500:      3.5863:      0.3637:      0.0332:    YES   
+:        88-74-4:[che][48h]O=[N+]([O-])c1ccccc1N                                                  :     3.33275:      3.2200:      3.4938:     -0.2738:      0.0325:    YES   
#:       100-01-6:[che][48h]O=[N+]([O-])c1ccc(N)cc1                                                :     3.34839:      3.0800:      3.5056:     -0.4256:      0.0339:    YES   
-:       528-29-0:[che][48h]O=[N+]([O-])c1ccccc1[N+]([O-])=O                                       :     4.41433:      4.2800:      4.3105:     -0.0305:      0.0456:    YES   
-:        97-00-7:[che][48h]O=[N+]([O-])c1cc(ccc1Cl)[N+]([O-])=O                                   :     4.99785:      5.7500:      4.7511:      0.9989:      0.0474:    YES   
*:    175013-18-0:[che][48h]O=C(OC)N(OC)c3ccccc3COc1ccn(n1)c2ccc(Cl)cc2                            :     8.97753:      7.7900:      7.7563:      0.0337:      0.0847:          No
#:    143390-89-0:[che][48h]O=C(OC)/C(=N\OC)c2ccccc2COc1ccccc1C                                    :     6.53644:      6.1100:      5.9130:      0.1970:      0.0596:    YES   
-:    131860-33-8:[che][48h]O=C(OC)/C(=C\OC)c3ccccc3Oc2cc(Oc1ccccc1C#N)ncn2                        :     6.44602:      5.9500:      5.8447:      0.1053:      0.0994:          No
+:       118-74-1:[che][48h]Clc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl                                           :     5.90121:      4.8900:      5.4333:     -0.5433:      0.0254:    YES   
*:       634-93-5:[che][48h]Clc1cc(Cl)cc(Cl)c1N                                                    :     4.07619:      4.3400:      4.0552:      0.2848:      0.0224:    YES   
#:        71-41-0:[jap][72h]CCCCCO                                                                 :     1.99329:      2.3300:      2.4823:     -0.1523:      0.0080:    YES   
-:       120-82-1:[jap][72h]Clc1cc(Cl)c(Cl)cc1                                                     :     4.42554:      4.8100:      4.3190:      0.4910:      0.0163:    YES   
+:       118-74-1:[jap][72h]Clc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl                                           :     6.16046:      4.9100:      5.6291:     -0.7191:      0.0205:    YES   
*:       108-42-9:[jap][72h]Nc1cc(Cl)ccc1                                                          :     3.18403:      3.4600:      3.3815:      0.0785:      0.0152:    YES   
+:       554-00-7:[jap][72h]Clc1cc(Cl)c(N)cc1                                                      :     3.76756:      4.0100:      3.8221:      0.1879:      0.0170:    YES   
+:        95-76-1:[jap][72h]Nc1cc(Cl)c(Cl)cc1                                                      :     3.76756:      4.6700:      3.8221:      0.8479:      0.0170:    YES   
#:       634-93-5:[jap][72h]Clc1cc(Cl)cc(Cl)c1N                                                    :     4.33543:      4.3900:      4.2509:      0.1391:      0.0175:    YES   
-:        88-72-2:[jap][72h]Cc1ccccc1[N+](=O)[O-]                                                  :     3.88447:      3.6600:      3.9104:     -0.2504:      0.0273:    YES   
+:        99-99-0:[jap][72h]Cc1ccc(cc1)[N+](=O)[O-]                                                :     3.90011:      3.4800:      3.9222:     -0.4422:      0.0288:    YES   
#:       100-02-7:[jap][72h]O=[N+]([O-])c1ccc(O)cc1                                                :     3.71455:      3.9700:      3.7821:      0.1879:      0.0282:    YES   
*:        88-74-4:[jap][72h]O=[N+]([O-])c1ccccc1N                                                  :     3.59199:      3.2500:      3.6895:     -0.4395:      0.0276:    YES   
+:       100-01-6:[jap][72h]O=[N+]([O-])c1ccc(N)cc1                                                :     3.60763:      3.1000:      3.7013:     -0.6013:      0.0290:    YES   
#:       528-29-0:[jap][72h]O=[N+]([O-])c1ccccc1[N+]([O-])=O                                       :     4.67357:      4.6700:      4.5063:      0.1637:      0.0406:    YES   
-:        97-00-7:[jap][72h]O=[N+]([O-])c1cc(ccc1Cl)[N+]([O-])=O                                   :     5.25709:      5.8800:      4.9469:      0.9331:      0.0425:    YES   
*:    175013-18-0:[jap][72h]O=C(OC)N(OC)c3ccccc3COc1ccn(n1)c2ccc(Cl)cc2                            :     9.23678:      7.8200:      7.9521:     -0.1321:      0.0798:          No
-:    143390-89-0:[jap][72h]O=C(OC)/C(=N\OC)c2ccccc2COc1ccccc1C                                    :     6.79569:      6.1800:      6.1087:      0.0713:      0.0547:    YES   
*:    131860-33-8:[jap][72h]O=C(OC)/C(=C\OC)c3ccccc3Oc2cc(Oc1ccccc1C#N)ncn2                        :     6.70526:      5.9600:      6.0405:     -0.0805:      0.0945:          No
*:        71-41-0:[che][72h]CCCCCO                                                                 :     1.91326:      2.3300:      2.4219:     -0.0919:      0.0090:    YES   
-:       120-82-1:[che][72h]Clc1cc(Cl)c(Cl)cc1                                                     :     4.34551:      4.8100:      4.2585:      0.5515:      0.0173:    YES   
*:       108-42-9:[che][72h]Nc1cc(Cl)ccc1                                                          :     3.10400:      3.4600:      3.3210:      0.1390:      0.0162:    YES   
#:       554-00-7:[che][72h]Clc1cc(Cl)c(N)cc1                                                      :     3.68753:      4.0100:      3.7617:      0.2483:      0.0180:    YES   
-:        95-76-1:[che][72h]Nc1cc(Cl)c(Cl)cc1                                                      :     3.68753:      4.6700:      3.7617:      0.9083:      0.0180:    YES   
-:        88-72-2:[che][72h]Cc1ccccc1[N+](=O)[O-]                                                  :     3.80444:      3.6600:      3.8500:     -0.1900:      0.0283:    YES   
-:        99-99-0:[che][72h]Cc1ccc(cc1)[N+](=O)[O-]                                                :     3.82008:      3.4800:      3.8618:     -0.3818:      0.0297:    YES   
*:       100-02-7:[che][72h]O=[N+]([O-])c1ccc(O)cc1                                                :     3.63452:      3.9700:      3.7216:      0.2484:      0.0292:    YES   
*:        88-74-4:[che][72h]O=[N+]([O-])c1ccccc1N                                                  :     3.51196:      3.2500:      3.6291:     -0.3791:      0.0286:    YES   
-:       100-01-6:[che][72h]O=[N+]([O-])c1ccc(N)cc1                                                :     3.52761:      3.1000:      3.6409:     -0.5409:      0.0300:    YES   
+:       528-29-0:[che][72h]O=[N+]([O-])c1ccccc1[N+]([O-])=O                                       :     4.59354:      4.6700:      4.4458:      0.2242:      0.0416:    YES   
+:        97-00-7:[che][72h]O=[N+]([O-])c1cc(ccc1Cl)[N+]([O-])=O                                   :     5.17707:      5.8800:      4.8865:      0.9935:      0.0435:    YES   
#:    175013-18-0:[che][72h]O=C(OC)N(OC)c3ccccc3COc1ccn(n1)c2ccc(Cl)cc2                            :     9.15675:      7.8200:      7.8916:     -0.0716:      0.0808:          No
#:    143390-89-0:[che][72h]O=C(OC)/C(=N\OC)c2ccccc2COc1ccccc1C                                    :     6.71566:      6.1800:      6.0483:      0.1317:      0.0557:    YES   
+:    131860-33-8:[che][72h]O=C(OC)/C(=C\OC)c3ccccc3Oc2cc(Oc1ccccc1C#N)ncn2                        :     6.62523:      5.9600:      5.9800:     -0.0200:      0.0955:          No
-:       118-74-1:[che][72h]Clc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl                                           :     6.08043:      4.9100:      5.5686:     -0.6586:      0.0215:    YES   
-:       634-93-5:[che][72h]Clc1cc(Cl)cc(Cl)c1N                                                    :     4.25540:      4.3900:      4.1905:      0.1995:      0.0185:    YES   
#:        71-41-0:[jap][96h]CCCCCO                                                                 :     2.08996:      2.3500:      2.5553:     -0.2053:      0.0066:    YES   
#:       120-82-1:[jap][96h]Clc1cc(Cl)c(Cl)cc1                                                     :     4.52221:      4.8100:      4.3920:      0.4180:      0.0149:    YES   
-:       118-74-1:[jap][96h]Clc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl                                           :     6.25713:      4.9400:      5.7021:     -0.7621:      0.0191:    YES   
#:       108-42-9:[jap][96h]Nc1cc(Cl)ccc1                                                          :     3.28071:      3.5100:      3.4545:      0.0555:      0.0138:    YES   
+:       554-00-7:[jap][96h]Clc1cc(Cl)c(N)cc1                                                      :     3.86423:      4.1000:      3.8951:      0.2049:      0.0156:    YES   
+:        95-76-1:[jap][96h]Nc1cc(Cl)c(Cl)cc1                                                      :     3.86423:      4.7500:      3.8951:      0.8549:      0.0156:    YES   
#:       634-93-5:[jap][96h]Clc1cc(Cl)cc(Cl)c1N                                                    :     4.43211:      4.4400:      4.3239:      0.1161:      0.0161:    YES   
+:        88-72-2:[jap][96h]Cc1ccccc1[N+](=O)[O-]                                                  :     3.98114:      3.7500:      3.9834:     -0.2334:      0.0259:    YES   
-:        99-99-0:[jap][96h]Cc1ccc(cc1)[N+](=O)[O-]                                                :     3.99679:      3.4900:      3.9952:     -0.5052:      0.0274:    YES   
#:       100-02-7:[jap][96h]O=[N+]([O-])c1ccc(O)cc1                                                :     3.81123:      3.9900:      3.8551:      0.1349:      0.0268:    YES   
+:        88-74-4:[jap][96h]O=[N+]([O-])c1ccccc1N                                                  :     3.68867:      3.2800:      3.7625:     -0.4825:      0.0262:    YES   
+:       100-01-6:[jap][96h]O=[N+]([O-])c1ccc(N)cc1                                                :     3.70431:      3.1400:      3.7743:     -0.6343:      0.0276:    YES   
*:       528-29-0:[jap][96h]O=[N+]([O-])c1ccccc1[N+]([O-])=O                                       :     4.77025:      4.7500:      4.5793:      0.1707:      0.0392:    YES   
+:        97-00-7:[jap][96h]O=[N+]([O-])c1cc(ccc1Cl)[N+]([O-])=O                                   :     5.35377:      6.6100:      5.0199:      1.5901:      0.0411:    YES   
*:    175013-18-0:[jap][96h]O=C(OC)N(OC)c3ccccc3COc1ccn(n1)c2ccc(Cl)cc2                            :     9.33345:      7.8500:      8.0251:     -0.1751:      0.0784:          No
#:    143390-89-0:[jap][96h]O=C(OC)/C(=N\OC)c2ccccc2COc1ccccc1C                                    :     6.89236:      6.1900:      6.1817:      0.0083:      0.0533:    YES   
#:    131860-33-8:[jap][96h]O=C(OC)/C(=C\OC)c3ccccc3Oc2cc(Oc1ccccc1C#N)ncn2                        :     6.80194:      5.9700:      6.1135:     -0.1435:      0.0931:          No
#:        71-41-0:[che][96h]CCCCCO                                                                 :     2.00993:      2.3500:      2.4949:     -0.1449:      0.0076:    YES   
#:       120-82-1:[che][96h]Clc1cc(Cl)c(Cl)cc1                                                     :     4.44218:      4.8100:      4.3315:      0.4785:      0.0159:    YES   
#:       108-42-9:[che][96h]Nc1cc(Cl)ccc1                                                          :     3.20068:      3.5100:      3.3940:      0.1160:      0.0148:    YES   
+:       554-00-7:[che][96h]Clc1cc(Cl)c(N)cc1                                                      :     3.78420:      4.1000:      3.8347:      0.2653:      0.0166:    YES   
-:        95-76-1:[che][96h]Nc1cc(Cl)c(Cl)cc1                                                      :     3.78420:      4.7500:      3.8347:      0.9153:      0.0166:    YES   
*:        88-72-2:[che][96h]Cc1ccccc1[N+](=O)[O-]                                                  :     3.90111:      3.7500:      3.9230:     -0.1730:      0.0269:    YES   
-:        99-99-0:[che][96h]Cc1ccc(cc1)[N+](=O)[O-]                                                :     3.91676:      3.4900:      3.9348:     -0.4448:      0.0283:    YES   
*:       100-02-7:[che][96h]O=[N+]([O-])c1ccc(O)cc1                                                :     3.73120:      3.9900:      3.7946:      0.1954:      0.0278:    YES   
-:        88-74-4:[che][96h]O=[N+]([O-])c1ccccc1N                                                  :     3.60864:      3.2800:      3.7021:     -0.4221:      0.0272:    YES   
+:       100-01-6:[che][96h]O=[N+]([O-])c1ccc(N)cc1                                                :     3.62428:      3.1400:      3.7139:     -0.5739:      0.0286:    YES   
#:       528-29-0:[che][96h]O=[N+]([O-])c1ccccc1[N+]([O-])=O                                       :     4.69022:      4.7500:      4.5188:      0.2312:      0.0402:    YES   
+:        97-00-7:[che][96h]O=[N+]([O-])c1cc(ccc1Cl)[N+]([O-])=O                                   :     5.27374:      6.6100:      4.9595:      1.6505:      0.0421:    YES   
*:    175013-18-0:[che][96h]O=C(OC)N(OC)c3ccccc3COc1ccn(n1)c2ccc(Cl)cc2                            :     9.25342:      7.8500:      7.9647:     -0.1147:      0.0794:          No
+:    143390-89-0:[che][96h]O=C(OC)/C(=N\OC)c2ccccc2COc1ccccc1C                                    :     6.81233:      6.1900:      6.1213:      0.0687:      0.0543:    YES   
-:    131860-33-8:[che][96h]O=C(OC)/C(=C\OC)c3ccccc3Oc2cc(Oc1ccccc1C#N)ncn2                        :     6.72191:      5.9700:      6.0530:     -0.0830:      0.0941:          No
+:       118-74-1:[che][96h]Clc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl                                           :     6.17710:      4.9400:      5.6416:     -0.7016:      0.0201:    YES   
#:       634-93-5:[che][96h]Clc1cc(Cl)cc(Cl)c1N                                                    :     4.35208:      4.4400:      4.2635:      0.1765:      0.0171:    YES   
+:        98-54-4:[jap][12h]CC(C)(C)c1ccc(O)cc1                                                    :     3.14955:      4.0330:      3.3554:      0.6776:      0.0202:    YES   
+:       108-90-7:[jap][12h]Clc1ccccc1                                                             :     2.84419:      3.2000:      3.1248:      0.0752:      0.0121:    YES   
+:        95-50-1:[jap][12h]Clc1ccccc1Cl                                                           :     3.41206:      3.7900:      3.5537:      0.2363:      0.0125:    YES   
*:       541-73-1:[jap][12h]Clc1cccc(Cl)c1                                                         :     3.42771:      3.6800:      3.5655:      0.1145:      0.0139:    YES   
*:       106-46-7:[jap][12h]Clc1ccc(Cl)cc1                                                         :     3.42771:      3.8500:      3.5655:      0.2845:      0.0139:    YES   
#:        87-61-6:[jap][12h]Clc1cccc(Cl)c1Cl                                                       :     3.99559:      4.4300:      3.9943:      0.4357:      0.0144:    YES   
*:       120-82-1:[jap][12h]Clc1cc(Cl)c(Cl)cc1                                                     :     4.01123:      4.5000:      4.0061:      0.4939:      0.0158:    YES   
-:     56961-77-4:[jap][12h]Clc1cccc(Br)c1Cl                                                       :     3.42771:      4.5600:      3.5655:      0.9945:      0.0139:    YES   
-:     19393-92-1:[jap][12h]Clc1cccc(Cl)c1Br                                                       :     3.42771:      4.4800:      3.5655:      0.9145:      0.0139:    YES   
*:       108-95-2:[jap][12h]Oc1ccccc1                                                              :     2.29312:      2.7700:      2.7087:      0.0613:      0.0121:    YES   
-:       371-41-5:[jap][12h]Fc1ccc(O)cc1                                                           :     2.30876:      2.6900:      2.7205:     -0.0305:      0.0135:    YES   
*:        95-57-8:[jap][12h]Oc1ccccc1Cl                                                            :     2.86100:      3.0100:      3.1375:     -0.1275:      0.0125:    YES   
*:       106-48-9:[jap][12h]Oc1ccc(Cl)cc1                                                          :     2.87664:      3.4200:      3.1493:      0.2707:      0.0139:    YES   
*:       120-83-2:[jap][12h]Clc1cc(Cl)c(O)cc1                                                      :     3.46016:      3.8700:      3.5900:      0.2800:      0.0158:    YES   
-:       106-41-2:[jap][12h]Oc1ccc(Br)cc1                                                          :     2.30876:      3.6600:      2.7205:      0.9395:      0.0135:    YES   
-:      6627-55-0:[jap][12h]Cc1cc(Br)c(O)cc1                                                       :     2.52678:      3.7200:      2.8852:      0.8348:      0.0159:    YES   
-:        95-48-7:[jap][12h]Cc1ccccc1O                                                             :     2.49549:      2.8400:      2.8615:     -0.0215:      0.0130:    YES   
-:       106-44-5:[jap][12h]Cc1ccc(O)cc1                                                           :     2.51114:      3.0600:      2.8733:      0.1867:      0.0144:    YES   
*:       576-26-1:[jap][12h]Cc1cccc(C)c1O                                                          :     2.71351:      3.3200:      3.0262:      0.2938:      0.0154:    YES   
+:       554-00-7:[jap][12h]Clc1cc(Cl)c(N)cc1                                                      :     3.35325:      3.7300:      3.5092:      0.2208:      0.0165:    YES   
+:        98-95-3:[jap][12h][O-][N+](=O)c1ccccc1                                                   :     3.26779:      3.2900:      3.4447:     -0.1547:      0.0259:    YES   
*:        88-72-2:[jap][12h]Cc1ccccc1[N+](=O)[O-]                                                  :     3.47016:      3.5300:      3.5975:     -0.0675:      0.0269:    YES   
*:        99-99-0:[jap][12h]Cc1ccc(cc1)[N+](=O)[O-]                                                :     3.48580:      3.6200:      3.6093:      0.0107:      0.0283:    YES   
#:       100-00-5:[jap][12h]O=[N+]([O-])c1ccc(Cl)cc1                                               :     3.85131:      3.9300:      3.8853:      0.0447:      0.0277:    YES   
+:       100-14-1:[jap][12h]O=[N+]([O-])c1ccc(CCl)cc1                                              :     4.05368:      4.3200:      4.0382:      0.2818:      0.0287:    YES   
-:       100-11-8:[jap][12h]O=[N+]([O-])c1ccc(CBr)cc1                                              :     3.48580:      4.3800:      3.6093:      0.7707:      0.0283:    YES   
+:        90-05-1:[jap][12h]Oc1ccccc1OC                                                            :     2.51231:      2.6500:      2.8742:     -0.2242:      0.0135:    YES   
#:       150-76-5:[jap][12h]Oc1ccc(OC)cc1                                                          :     2.52795:      2.6200:      2.8860:     -0.2660:      0.0149:    YES   
#:        88-75-5:[jap][12h]O=[N+]([O-])c1ccccc1O                                                  :     3.28460:      3.5000:      3.4574:      0.0426:      0.0263:    YES   
#:       554-84-7:[jap][12h]O=[N+]([O-])c1cccc(O)c1                                                :     3.30024:      3.5100:      3.4692:      0.0408:      0.0277:    YES   
-:       100-02-7:[jap][12h]O=[N+]([O-])c1ccc(O)cc1                                                :     3.30024:      3.6600:      3.4692:      0.1908:      0.0277:    YES   
#:        89-64-5:[jap][12h]Oc1ccc(Cl)cc1[N+]([O-])=O                                              :     3.86812:      3.8800:      3.8980:     -0.0180:      0.0282:    YES   
-:      6283-25-6:[jap][12h]Nc1cc(ccc1Cl)[N+]([O-])=O                                              :     3.76121:      3.4700:      3.8173:     -0.3473:      0.0289:    YES   
-:        80-05-7:[jap][12h]CC(C)(c1ccc(O)cc1)c2ccc(O)cc2                                          :     4.54080:      4.2000:      4.4060:     -0.2060:      0.0431:    YES   
#:       612-00-0:[jap][12h]CC(c1ccccc1)c2ccccc2                                                   :     4.25787:      3.9100:      4.1924:     -0.2824:      0.0370:    YES   
*:        90-15-3:[jap][12h]Oc2cccc1ccccc12                                                        :     3.24359:      3.8100:      3.4264:      0.3836:      0.0318:    YES   
#:       135-19-3:[jap][12h]Oc1ccc2ccccc2c1                                                        :     3.24359:      3.8900:      3.4264:      0.4636:      0.0318:    YES   
+:       108-46-3:[jap][12h]Oc1cccc(O)c1                                                           :     2.32558:      2.0700:      2.7332:     -0.6632:      0.0139:    YES   
*:       601-89-8:[jap][12h]O=[N+]([O-])c1c(O)cccc1O                                               :     3.31706:      3.4900:      3.4819:      0.0081:      0.0282:    YES   
+:       528-29-0:[jap][12h]O=[N+]([O-])c1ccccc1[N+]([O-])=O                                       :     4.25927:      4.0500:      4.1934:     -0.1434:      0.0402:    YES   
+:        99-65-0:[jap][12h]O=[N+]([O-])c1cccc(c1)[N+]([O-])=O                                     :     4.27491:      4.0200:      4.2052:     -0.1852:      0.0416:    YES   
+:       121-14-2:[jap][12h]Cc1ccc(cc1[N+](=O)[O-])[N+]([O-])=O                                    :     4.47728:      4.0600:      4.3580:     -0.2980:      0.0425:    YES   
+:        51-28-5:[jap][12h]O=[N+]([O-])c1cc(ccc1O)[N+]([O-])=O                                    :     4.29172:      4.3100:      4.2179:      0.0921:      0.0420:    YES   
*:       584-48-5:[jap][12h]O=[N+]([O-])c1cc(ccc1Br)[N+]([O-])=O                                   :     4.27491:      4.4600:      4.2052:      0.2548:      0.0416:    YES   
-:        97-00-7:[jap][12h]O=[N+]([O-])c1cc(ccc1Cl)[N+]([O-])=O                                   :     4.84279:      4.3400:      4.6340:     -0.2940:      0.0420:    YES   
#:       831-82-3:[jap][12h]Oc2ccc(Oc1ccccc1)cc2                                                   :     3.88675:      4.0300:      3.9121:      0.1179:      0.0360:    YES   
*:        74-11-3:[jap][12h]OC(=O)c1ccc(Cl)cc1                                                     :     3.09529:      3.4200:      3.3145:      0.1055:      0.0193:    YES   
-:       586-76-5:[jap][12h]OC(=O)c1ccc(Br)cc1                                                     :     2.52741:      3.6300:      2.8856:      0.7444:      0.0188:    YES   
#:        69-72-7:[jap][12h]OC(=O)c1ccccc1O                                                        :     2.52858:      2.8400:      2.8865:     -0.0465:      0.0179:    YES   
-:       321-14-2:[jap][12h]Oc1ccc(Cl)cc1C(=O)O                                                    :     3.11210:      3.0100:      3.3271:     -0.3171:      0.0198:    YES   
-:       123-08-0:[jap][12h]O=Cc1ccc(O)cc1                                                         :     2.51176:      3.0800:      2.8738:      0.2062:      0.0174:    YES   
#:       776-34-1:[jap][12h][O-][N+](=O)c1ccc(N)c2ccccc12                                          :     4.14380:      4.2400:      4.1062:      0.1338:      0.0482:    YES   

The number of outliers is 16
