This file contains prediction for the invisible validation set

Data taken from file #ValidationSet.txt

The average of DefectSMILES =     6.39841
Substance falls into domain of applicability if DefectSMILES <     12.79681

Rm2(x,y) calculation for validation set from input file
n           =      46
r2          =    0.8118
r02         =    0.7845
rr02        =    0.8041
(r2-r02)/r2 =    0.0337 should be < 0.1
(r2-rr02)/r2=    0.0095 should be < 0.1
k           =    0.8030 should be 0.85 <  k < 1.15
kk          =    1.0235 should be 0.85 < kk < 1.15
Rm2(test)   =    0.6776 should be > 0.5


Rm2(y,x) calculation for validation set from input file
n           =      46
r2          =    0.8118
r02         =    0.8041
rr02        =    0.7845
(r2-r02)/r2 =    0.0095 should be < 0.1
(r2-rr02)/r2=    0.0337 should be < 0.1
k           =    1.0235 should be 0.85 <  k < 1.15
kk          =    0.8030 should be 0.85 < kk < 1.15
R*m2(test)  =    0.7404 should be > 0.5

Average Rm2 = 0.7090 should be larger 0.5
Delta Rm2 = 0.0628 should be lower 0.2

IIC(validation)             =   0.8593
CII(validation)             =   0.8915
RMSE(validation)            =   0.8702
MAE(validation)             =   0.7074
CCC(validation)             =   0.8857
Y-randomization(validation) =   0.0239
q2(validation)              =   0.7934
q2_five_fold(validation)    =   0.7954

The number of active (not blocked) attributes      =0

Set:        CAS  :SMILES                                                                                   :  DCW       :  Expr      :  Calc      : Expr-Calc  :DefectSMILES: Applicability 
*:     60564-31-0:[nH]1c2cc(c(N)cc2c2c1cccc2)[N+](=O)[O-]                                                  :     17.8441:      0.9100:      0.9987:     -0.0887:      2.0485:    YES   
*:    133591-33-0:[nH]1c2c(c3c1c(cc(c3C)[N+](=O)[O-])C)cccc2                                               :     17.5537:      0.8100:      0.9255:     -0.1155:      4.0779:    YES   
*:     55691-69-5:c1cc(c2c([N+]([O-])=O)ccc3c2c1c1c3cccc1)[N+](=O)[O-]                                     :     31.1998:      3.6200:      4.3648:     -0.7448:      1.0522:    YES   
*:     32114-57-1:c1(N)c([N+]([O-])=O)c(ccc1)N                                                             :      9.5260:     -3.0000:     -1.0977:     -1.9023:      2.0377:    YES   
*:      6633-40-5:C1c2cc(ccc2c2ccc([N+](=O)[O-])cc12)O                                                     :     21.8732:      1.6800:      2.0142:     -0.3342:      4.0446:    YES   
*:      1806-25-3:C1c2c(c3c1cc(cc3)F)ccc([N+]([O-])=O)c2                                                   :     21.8489:      2.6800:      2.0081:      0.6719:      6.0448:    YES   
*:      4003-94-5:C(=C\c1ccc(cc1)[N+]([O-])=O)/c1ccccc1                                                    :     15.2126:      0.6900:      0.3355:      0.3545:     13.0349:          No
*:     13177-29-2:c1c2c3c(c4cccc(cc1[N+]([O-])=O)c24)cccc3                                                 :     26.4439:      3.0100:      3.1662:     -0.1562:      4.0641:    YES   
*:       100-25-4:c1(ccc([N+]([O-])=O)cc1)[N+](=O)[O-]                                                     :     12.3412:      0.1500:     -0.3882:      0.5382:      0.0235:    YES   
*:    117929-13-2:c1c([N+](=O)[O-])cc2c3c1CCc1cc(cc(CC2)c31)[N+](=O)[O-]                                   :     24.3330:      3.5000:      2.6341:      0.8659:     10.0799:    YES   
*:       605-71-0:c1(cccc2c(cccc12)[N+]([O-])=O)[N+]([O-])=O                                               :     15.7643:      0.5200:      0.4745:      0.0455:      1.0359:    YES   
*:        88-73-3:c1(c(Cl)cccc1)[N+](=O)[O-]                                                               :      6.2631:     -1.7200:     -1.9201:      0.2001:      6.0217:    YES   
*:     58706-36-8:n1(C)ncc2c1c(ccc2)[N+]([O-])=O                                                           :     12.6783:     -1.0000:     -0.3032:     -0.6968:      6.0595:    YES   
*:     75321-19-6:c1(cc(c2ccc3c(ccc4ccc1c2c34)[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O                       :     28.5948:      4.9900:      3.7083:      1.2817:      4.0724:    YES   
*:       555-16-8:C(=O)c1ccc([N+]([O-])=O)cc1                                                              :     10.5606:     -1.6400:     -0.8370:     -0.8030:      0.0281:    YES   
*:       350-46-9:c1(ccc(F)cc1)[N+](=O)[O-]                                                                :      9.3173:     -0.2300:     -1.1503:      0.9203:      6.0165:    YES   
*:        2043937:c1cccc2c3cc(c4ccccc4c3ccc12)[N+](=O)[O-]                                                 :     22.5109:      1.7500:      2.1749:     -0.4249:      2.0673:    YES   
*:    106323-83-5:c1(ccc(c(c1)[N+]([O-])=O)[N+](=O)[O-])c1cccc(c1)[N+]([O-])=O                             :     18.6725:      1.9200:      1.2075:      0.7125:      0.0514:    YES   
*:      1222-98-6:C(/C(c1ccccc1)=O)=C\c1ccc([N+](=O)[O-])cc1                                               :     15.6729:     -1.1500:      0.4515:     -1.6015:     14.0421:          No
*:       610-67-3:CCOc1ccccc1[N+](=O)[O-]                                                                  :      8.3727:     -2.2200:     -1.3884:     -0.8316:      4.0128:    YES   
*:      1211-40-1:c1(ccc(N)cc1)c1ccc([N+](=O)[O-])cc1                                                      :     11.7208:      0.1900:     -0.5446:      0.7346:      0.0339:    YES   
*:      1792-40-1:c1([nH]c2c(n1)cc(cc2)[N+]([O-])=O)C                                                      :     13.1043:     -0.5100:     -0.1959:     -0.3141:      6.0425:    YES   
*:      5709-67-1:c1([nH]c2c(n1)cccc2)[N+](=O)[O-]                                                         :     11.6351:      0.0000:     -0.5662:      0.5662:      5.0347:    YES   
*:      1767-28-8:c1(ccc2c3c1ccc1ccc(c(cc2)c31)O)[N+]([O-])=O                                              :     23.5611:      1.3400:      2.4396:     -1.0996:      4.0610:    YES   
*:      1817-73-8:Nc1c(Br)cc(cc1[N+](=O)[O-])[N+](=O)[O-]                                                  :     13.3436:     -1.3200:     -0.1355:     -1.1845:      8.0167:    YES   
*:     75321-20-9:c1([N+](=O)[O-])cc(c2ccc3cccc4c3c2c1cc4)[N+]([O-])=O                                     :     28.9277:      5.0400:      3.7921:      1.2479:      3.0710:    YES   
*:            N/A:O1=c2c(=Oc3cc(c(cc13)Cl)Cl)c(Cl)c(Cl)c(c2Cl)[N+](=O)[O-]                                 :     16.5390:     -0.3300:      0.6698:     -0.9998:     38.0449:          No
*:    105735-71-5:c1cc(c2cccc3c2c1c1c3c(ccc1)[N+]([O-])=O)[N+]([O-])=O                                     :     30.2407:      5.0900:      4.1231:      0.9669:      1.0536:    YES   
*:       881-03-8:c1(c(ccc2c1cccc2)C)[N+](=O)[O-]                                                          :      9.3015:     -0.2900:     -1.1543:      0.8643:      1.0564:    YES   
*:      7297-53-2:C(=C\c1cc(Cl)ccc1)/c1ccc(cc1)[N+]([O-])=O                                                :     17.0655:      0.9500:      0.8025:      0.1475:     19.0386:          No
*:      1472-68-0:C(=C\c1ccc(OC)cc1)/c1ccc(cc1)[N+](=O)[O-]                                                :     20.4296:      0.5600:      1.6504:     -1.0904:     16.0523:          No
*:    127502-68-5:c1(ccc(c(c1)C(C)C)[N+]([O-])=O)c1ccccc1                                                  :      8.5693:     -1.3900:     -1.3388:     -0.0512:      3.1029:    YES   
*:            N/A:c1(cc(CC)c([N+](=O)[O-])c(c1)CC)c1ccccc1                                                 :      5.3302:     -1.5100:     -2.1552:      0.6452:      5.0870:    YES   
*:            N/A:c1(ccc(cc1)[N+]([O-])=O)c1cccc(c1)C                                                      :     15.6479:     -0.8100:      0.4452:     -1.2552:      1.0383:    YES   
*:      4282-47-7:c1(ncc(cc1)[N+]([O-])=O)c1ccccc1                                                         :     14.5644:     -0.5400:      0.1721:     -0.7121:      4.0293:    YES   
*:            N/A:C(/c1ccc(CC)cc1)=C\c1ccc([N+](=O)[O-])cc1                                                :     13.4676:     -0.4200:     -0.1043:     -0.3157:     15.0558:          No
*:     74518-95-9:C(/c1ccc(cc1)C(C)(C)C)=C\c1ccc(cc1)[N+]([O-])=O                                          :     10.7905:     -1.4600:     -0.7790:     -0.6810:     16.1368:          No
*:       602-60-8:c1cccc2cc3c(cccc3)c([N+](=O)[O-])c12                                                     :     13.5480:     -0.4000:     -0.0840:     -0.3160:      1.0444:    YES   
*:            N/A:c1ccc2C(=O)c3c4c(c2c1[N+](=O)[O-])ccc(c4ccc3)[N+](=O)[O-]                                :     28.4502:      3.5200:      3.6718:     -0.1518:      3.0935:    YES   
*:            N/A:c1c2c(ncc1)c1cc([N+]([O-])=O)ccc1cc2                                                     :     19.2758:     -0.1600:      1.3596:     -1.5196:      5.0375:    YES   
*:            N/A:c1c([N+]([O-])=O)ccc2c1c[n+](c1c2cccc1)[O-]                                              :     21.1444:      1.7100:      1.8305:     -0.1205:      1.0392:    YES   
*:            N/A:c1cccc2c3c(cccc3[n+]([O-])cc12)[N+](=O)[O-]                                              :     16.7388:     -0.0200:      0.7201:     -0.7401:      2.0399:    YES   
*:     99749-33-4:c1(C)ccc(cc1[N+](=O)[O-])[N+]([O-])=O                                                    :     11.3021:     -1.2200:     -0.6501:     -0.5699:      1.0507:    YES   
*:      5397-37-5:C1c2ccc([N+]([O-])=O)cc2c2ccccc12                                                        :     19.7788:      0.8700:      1.4863:     -0.6163:      2.0443:    YES   
*:            N/A:c12oc(c3c(c2ccc(c1)[N+](=O)[O-])cccc3)=O                                                 :     19.1180:      1.4900:      1.3198:      0.1702:      2.0450:    YES   
*:    141511-30-0:Nc1c([N+](=O)[O-])cc(c2ccc(N)cc2)cc1                                                     :     15.4305:      2.5600:      0.3904:      2.1696:      2.0378:    YES   

The number of outliers is 7
