This file contains prediction for the invisible validation set

Data taken from file #ValidationSet7.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           =      48
r2          =    0.9307
r02         =    0.9300
rr02        =    0.9211
(r2-r02)/r2 =    0.0007 should be < 0.1
(r2-rr02)/r2=    0.0102 should be < 0.1
k           =    0.9681 should be 0.85 <  k < 1.15
kk          =    1.0285 should be 0.85 < kk < 1.15
Rm2(test)   =    0.9070 should be > 0.5


Rm2(y,x) calculation for validation set from input file
n           =      48
r2          =    0.9307
r02         =    0.9211
rr02        =    0.9300
(r2-r02)/r2 =    0.0102 should be < 0.1
(r2-rr02)/r2=    0.0007 should be < 0.1
k           =    1.0285 should be 0.85 <  k < 1.15
kk          =    0.9681 should be 0.85 < kk < 1.15
R*m2(test)  =    0.8398 should be > 0.5

Average Rm2 = 0.8734 should be larger 0.5
Delta Rm2 = 0.0672 should be lower 0.2

IIC(validation)             =   0.3988
CII(validation)             =   0.9436
RMSE(validation)            =   0.3029
MAE(validation)             =   0.2170
CCC(validation)             =   0.9553
Y-randomization(validation) =   0.0224
q2(validation)              =   0.9257

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   
*:       554-00-7:[jap][24h]Clc1cc(Cl)c(N)cc1                                                      :     3.43498:      3.8100:      3.5710:      0.2390:      0.0183:    YES   
*:        99-99-0:[jap][24h]Cc1ccc(cc1)[N+](=O)[O-]                                                :     3.56754:      3.4500:      3.6711:     -0.2211:      0.0300:    YES   
*:    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
*:       100-02-7:[che][24h]O=[N+]([O-])c1ccc(O)cc1                                                :     3.30195:      3.9300:      3.4705:      0.4595:      0.0305:    YES   
*:    143390-89-0:[che][24h]O=C(OC)/C(=N\OC)c2ccccc2COc1ccccc1C                                    :     6.38309:      5.7100:      5.7972:     -0.0872:      0.0569:    YES   
*:        71-41-0:[jap][48h]CCCCCO                                                                 :     1.81407:      2.3300:      2.3470:     -0.0170:      0.0120:    YES   
*:       634-93-5:[jap][48h]Clc1cc(Cl)cc(Cl)c1N                                                    :     4.15622:      4.3400:      4.1156:      0.2244:      0.0214:    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
*:       108-42-9:[che][48h]Nc1cc(Cl)ccc1                                                          :     2.92479:      3.3600:      3.1857:      0.1743:      0.0201:    YES   
*:        88-72-2:[che][48h]Cc1ccccc1[N+](=O)[O-]                                                  :     3.62522:      3.6300:      3.7146:     -0.0846:      0.0323:    YES   
*:       634-93-5:[che][48h]Clc1cc(Cl)cc(Cl)c1N                                                    :     4.07619:      4.3400:      4.0552:      0.2848:      0.0224:    YES   
*:       120-82-1:[jap][72h]Clc1cc(Cl)c(Cl)cc1                                                     :     4.42554:      4.8100:      4.3190:      0.4910:      0.0163:    YES   
*:       100-02-7:[jap][72h]O=[N+]([O-])c1ccc(O)cc1                                                :     3.71455:      3.9700:      3.7821:      0.1879:      0.0282:    YES   
*:       528-29-0:[jap][72h]O=[N+]([O-])c1ccccc1[N+]([O-])=O                                       :     4.67357:      4.6700:      4.5063:      0.1637:      0.0406:    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   
*:       108-42-9:[jap][96h]Nc1cc(Cl)ccc1                                                          :     3.28071:      3.5100:      3.4545:      0.0555:      0.0138:    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   
*:    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
*:       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   
*:        88-72-2:[che][96h]Cc1ccccc1[N+](=O)[O-]                                                  :     3.90111:      3.7500:      3.9230:     -0.1730:      0.0269:    YES   
*:       528-29-0:[che][96h]O=[N+]([O-])c1ccccc1[N+]([O-])=O                                       :     4.69022:      4.7500:      4.5188:      0.2312:      0.0402:    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
*:       108-90-7:[jap][12h]Clc1ccccc1                                                             :     2.84419:      3.2000:      3.1248:      0.0752:      0.0121:    YES   
*:     19393-92-1:[jap][12h]Clc1cccc(Cl)c1Br                                                       :     3.42771:      4.4800:      3.5655:      0.9145:      0.0139:    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   
*:       106-41-2:[jap][12h]Oc1ccc(Br)cc1                                                          :     2.30876:      3.6600:      2.7205:      0.9395:      0.0135:    YES   
*:        95-48-7:[jap][12h]Cc1ccccc1O                                                             :     2.49549:      2.8400:      2.8615:     -0.0215:      0.0130:    YES   
*:       554-00-7:[jap][12h]Clc1cc(Cl)c(N)cc1                                                      :     3.35325:      3.7300:      3.5092:      0.2208:      0.0165:    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   
*:       100-14-1:[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   
*:       554-84-7:[jap][12h]O=[N+]([O-])c1cccc(O)c1                                                :     3.30024:      3.5100:      3.4692:      0.0408:      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   
*:        90-15-3:[jap][12h]Oc2cccc1ccccc12                                                        :     3.24359:      3.8100:      3.4264:      0.3836:      0.0318:    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   
*:        51-28-5:[jap][12h]O=[N+]([O-])c1cc(ccc1O)[N+]([O-])=O                                    :     4.29172:      4.3100:      4.2179:      0.0921:      0.0420:    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 4
