This file contains prediction for the invisible validation set

Data taken from file #ValidationSet6.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          =    0.9772
r02         =    0.9769
rr02        =    0.9756
(r2-r02)/r2 =    0.0003 should be < 0.1
(r2-rr02)/r2=    0.0016 should be < 0.1
k           =    0.9816 should be 0.85 <  k < 1.15
kk          =    1.0161 should be 0.85 < kk < 1.15
Rm2(test)   =    0.9600 should be > 0.5


Rm2(y,x) calculation for validation set from input file
n           =      47
r2          =    0.9772
r02         =    0.9756
rr02        =    0.9769
(r2-r02)/r2 =    0.0016 should be < 0.1
(r2-rr02)/r2=    0.0003 should be < 0.1
k           =    1.0161 should be 0.85 <  k < 1.15
kk          =    0.9816 should be 0.85 < kk < 1.15
R*m2(test)  =    0.9381 should be > 0.5

Average Rm2 = 0.9490 should be larger 0.5
Delta Rm2 = 0.0219 should be lower 0.2

IIC(validation)             =   0.6192
CII(validation)             =   0.9815
RMSE(validation)            =   0.2489
MAE(validation)             =   0.1865
CCC(validation)             =   0.9868
Y-randomization(validation) =   0.0266
q2(validation)              =   0.9756

The number of active (not blocked) attributes      =23

Set:        CAS  :SMILES                                                                           :  DCW       :  Expr      :  Calc      : Expr-Calc  :DefectSMILES: Applicability 
*:       554-00-7:[jap][24h]Clc1cc(Cl)c(N)cc1                                                      :     3.43498:      3.8100:      3.5710:      0.2390:      0.0183:    YES   
*:       634-93-5:[jap][24h]Clc1cc(Cl)cc(Cl)c1N                                                    :     4.00286:      4.3400:      3.9998:      0.3402:      0.0187:    YES   
*:        88-74-4:[jap][24h]O=[N+]([O-])c1ccccc1N                                                  :     3.25942:      3.1800:      3.4384:     -0.2584:      0.0288:    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
*:    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
*:       554-00-7:[che][24h]Clc1cc(Cl)c(N)cc1                                                      :     3.35495:      3.8100:      3.5105:      0.2995:      0.0193:    YES   
*:        99-99-0:[che][24h]Cc1ccc(cc1)[N+](=O)[O-]                                                :     3.48751:      3.4500:      3.6106:     -0.1606:      0.0310:    YES   
*:    143390-89-0:[che][24h]O=C(OC)/C(=N\OC)c2ccccc2COc1ccccc1C                                    :     6.38309:      5.7100:      5.7972:     -0.0872:      0.0569:    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   
*:        71-41-0:[che][48h]CCCCCO                                                                 :     1.73404:      2.3300:      2.2865:      0.0435:      0.0130:    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
*:       108-42-9:[jap][72h]Nc1cc(Cl)ccc1                                                          :     3.18403:      3.4600:      3.3815:      0.0785:      0.0152:    YES   
*:       634-93-5:[jap][72h]Clc1cc(Cl)cc(Cl)c1N                                                    :     4.33543:      4.3900:      4.2509:      0.1391:      0.0175:    YES   
*:        71-41-0:[che][72h]CCCCCO                                                                 :     1.91326:      2.3300:      2.4219:     -0.0919:      0.0090:    YES   
*:       554-00-7:[che][72h]Clc1cc(Cl)c(N)cc1                                                      :     3.68753:      4.0100:      3.7617:      0.2483:      0.0180:    YES   
*:        88-72-2:[che][72h]Cc1ccccc1[N+](=O)[O-]                                                  :     3.80444:      3.6600:      3.8500:     -0.1900:      0.0283:    YES   
*:       100-02-7:[che][72h]O=[N+]([O-])c1ccc(O)cc1                                                :     3.63452:      3.9700:      3.7216:      0.2484:      0.0292:    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
*:       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   
*:       108-42-9:[jap][96h]Nc1cc(Cl)ccc1                                                          :     3.28071:      3.5100:      3.4545:      0.0555:      0.0138:    YES   
*:        88-72-2:[jap][96h]Cc1ccccc1[N+](=O)[O-]                                                  :     3.98114:      3.7500:      3.9834:     -0.2334:      0.0259:    YES   
*:       100-02-7:[jap][96h]O=[N+]([O-])c1ccc(O)cc1                                                :     3.81123:      3.9900:      3.8551:      0.1349:      0.0268:    YES   
*:       528-29-0:[jap][96h]O=[N+]([O-])c1ccccc1[N+]([O-])=O                                       :     4.77025:      4.7500:      4.5793:      0.1707:      0.0392:    YES   
*:    143390-89-0:[jap][96h]O=C(OC)/C(=N\OC)c2ccccc2COc1ccccc1C                                    :     6.89236:      6.1900:      6.1817:      0.0083:      0.0533:    YES   
*:        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   
*:       528-29-0:[che][96h]O=[N+]([O-])c1ccccc1[N+]([O-])=O                                       :     4.69022:      4.7500:      4.5188:      0.2312:      0.0402:    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   
*:       634-93-5:[che][96h]Clc1cc(Cl)cc(Cl)c1N                                                    :     4.35208:      4.4400:      4.2635:      0.1765:      0.0171:    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   
*:       371-41-5:[jap][12h]Fc1ccc(O)cc1                                                           :     2.30876:      2.6900:      2.7205:     -0.0305:      0.0135:    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   
*:      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   
*:        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   
*:       100-00-5:[jap][12h]O=[N+]([O-])c1ccc(Cl)cc1                                               :     3.85131:      3.9300:      3.8853:      0.0447:      0.0277:    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   
*:        99-65-0:[jap][12h]O=[N+]([O-])c1cccc(c1)[N+]([O-])=O                                     :     4.27491:      4.0200:      4.2052:     -0.1852:      0.0416:    YES   
*:        74-11-3:[jap][12h]OC(=O)c1ccc(Cl)cc1                                                     :     3.09529:      3.4200:      3.3145:      0.1055:      0.0193:    YES   
*:       123-08-0:[jap][12h]O=Cc1ccc(O)cc1                                                         :     2.51176:      3.0800:      2.8738:      0.2062:      0.0174:    YES   

The number of outliers is 6
