This file contains prediction for the invisible validation set

Data taken from file #ValidationSet1.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           =      47
r2          =    0.9697
r02         =    0.9697
rr02        =    0.9683
(r2-r02)/r2 =    0.0001 should be < 0.1
(r2-rr02)/r2=    0.0015 should be < 0.1
k           =    0.9802 should be 0.85 <  k < 1.15
kk          =    1.0168 should be 0.85 < kk < 1.15
Rm2(test)   =    0.9618 should be > 0.5


Rm2(y,x) calculation for validation set from input file
n           =      47
r2          =    0.9697
r02         =    0.9683
rr02        =    0.9697
(r2-r02)/r2 =    0.0015 should be < 0.1
(r2-rr02)/r2=    0.0001 should be < 0.1
k           =    1.0168 should be 0.85 <  k < 1.15
kk          =    0.9802 should be 0.85 < kk < 1.15
R*m2(test)  =    0.9333 should be > 0.5

Average Rm2 = 0.9475 should be larger 0.5
Delta Rm2 = 0.0285 should be lower 0.2

IIC(validation)             =   0.8183
CII(validation)             =   0.9752
RMSE(validation)            =   0.2622
MAE(validation)             =   0.2130
CCC(validation)             =   0.9829
Y-randomization(validation) =   0.0314
q2(validation)              =   0.9678

The number of active (not blocked) attributes      =23

Set:        CAS  :SMILES                                                                           :  DCW       :  Expr      :  Calc      : Expr-Calc  :DefectSMILES: Applicability 
*:       108-42-9:[jap][24h]Nc1cc(Cl)ccc1                                                          :     2.85146:      3.3000:      3.1303:      0.1697:      0.0164:    YES   
*:        88-74-4:[jap][24h]O=[N+]([O-])c1ccccc1N                                                  :     3.25942:      3.1800:      3.4384:     -0.2584:      0.0288:    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   
*:    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
*:       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   
*:        88-72-2:[che][24h]Cc1ccccc1[N+](=O)[O-]                                                  :     3.47187:      3.6300:      3.5988:      0.0312:      0.0296:    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   
*:        97-00-7:[che][24h]O=[N+]([O-])c1cc(ccc1Cl)[N+]([O-])=O                                   :     4.84449:      5.1800:      4.6353:      0.5447:      0.0447:    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
*:        71-41-0:[jap][48h]CCCCCO                                                                 :     1.81407:      2.3300:      2.3470:     -0.0170:      0.0120:    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   
*:        71-41-0:[che][48h]CCCCCO                                                                 :     1.73404:      2.3300:      2.2865:      0.0435:      0.0130:    YES   
*:       108-42-9:[che][48h]Nc1cc(Cl)ccc1                                                          :     2.92479:      3.3600:      3.1857:      0.1743:      0.0201:    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   
*:    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
*:       634-93-5:[che][48h]Clc1cc(Cl)cc(Cl)c1N                                                    :     4.07619:      4.3400:      4.0552:      0.2848:      0.0224:    YES   
*:       108-42-9:[jap][72h]Nc1cc(Cl)ccc1                                                          :     3.18403:      3.4600:      3.3815:      0.0785:      0.0152:    YES   
*:        88-74-4:[jap][72h]O=[N+]([O-])c1ccccc1N                                                  :     3.59199:      3.2500:      3.6895:     -0.4395:      0.0276:    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
*:    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   
*:       108-42-9:[che][72h]Nc1cc(Cl)ccc1                                                          :     3.10400:      3.4600:      3.3210:      0.1390:      0.0162:    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   
*:       528-29-0:[jap][96h]O=[N+]([O-])c1ccccc1[N+]([O-])=O                                       :     4.77025:      4.7500:      4.5793:      0.1707:      0.0392:    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
*:        88-72-2:[che][96h]Cc1ccccc1[N+](=O)[O-]                                                  :     3.90111:      3.7500:      3.9230:     -0.1730:      0.0269:    YES   
*:       100-02-7:[che][96h]O=[N+]([O-])c1ccc(O)cc1                                                :     3.73120:      3.9900:      3.7946:      0.1954:      0.0278:    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
*:       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   
*:       120-82-1:[jap][12h]Clc1cc(Cl)c(Cl)cc1                                                     :     4.01123:      4.5000:      4.0061:      0.4939:      0.0158:    YES   
*:       108-95-2:[jap][12h]Oc1ccccc1                                                              :     2.29312:      2.7700:      2.7087:      0.0613:      0.0121:    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   
*:       576-26-1:[jap][12h]Cc1cccc(C)c1O                                                          :     2.71351:      3.3200:      3.0262:      0.2938:      0.0154:    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   
*:        90-15-3:[jap][12h]Oc2cccc1ccccc12                                                        :     3.24359:      3.8100:      3.4264:      0.3836:      0.0318:    YES   
*:       601-89-8:[jap][12h]O=[N+]([O-])c1c(O)cccc1O                                               :     3.31706:      3.4900:      3.4819:      0.0081:      0.0282:    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   
*:        74-11-3:[jap][12h]OC(=O)c1ccc(Cl)cc1                                                     :     3.09529:      3.4200:      3.3145:      0.1055:      0.0193:    YES   

The number of outliers is 7
