This file contains prediction for the invisible validation set

Data taken from file #ValidationSet.txt

The average of DefectSMILES =     0.05049
Substance falls into domain of applicability if DefectSMILES <      0.10098

Rm2(x,y) calculation for validation set from input file
n           =      59
r2          =    0.8037
r02         =    0.8027
rr02        =    0.8035
(r2-r02)/r2 =    0.0013 should be < 0.1
(r2-rr02)/r2=    0.0002 should be < 0.1
k           =    0.9988 should be 0.85 <  k < 1.15
kk          =    0.8058 should be 0.85 < kk < 1.15
Rm2(test)   =    0.7780 should be > 0.5


Rm2(y,x) calculation for validation set from input file
n           =      59
r2          =    0.8037
r02         =    0.8035
rr02        =    0.8027
(r2-r02)/r2 =    0.0002 should be < 0.1
(r2-rr02)/r2=    0.0013 should be < 0.1
k           =    0.8058 should be 0.85 <  k < 1.15
kk          =    0.9988 should be 0.85 < kk < 1.15
R*m2(test)  =    0.7933 should be > 0.5

Average Rm2 = 0.7857 should be larger 0.5
Delta Rm2 = 0.0154 should be lower 0.2

IIC(validation)             =   0.7413
CII(validation)             =   0.8944
RMSE(validation)            =   0.2155
MAE(validation)             =   0.1640
CCC(validation)             =   0.8911
Y-randomization(validation) =   0.0104
q2(validation)              =   0.7847
q2_five_fold(validation)    =   0.7814

The number of active (not blocked) attributes      =24

Set:        CAS  :SMILES                                                                 :  DCW       :  Expr      :  Calc      : Expr-Calc  :DefectSMILES: Applicability 
*:              3:ClC1=C(NC2NCC=N2)C(=CC=C1)Cl                                           :    -0.65329:      0.1100:      0.1142:     -0.0042:      0.0610:    YES   
*:              5:Oc1ccccc1C(=O)NCC(O)=O                                                 :    -3.93587:     -0.4400:     -0.5210:      0.0810:      0.0306:    YES   
*:             14:FCCCn1ccnc1[N+](=O)[O-]                                                :    -2.84156:     -0.2400:     -0.3093:      0.0693:      0.0814:    YES   
*:             16:o1nc(c2c1cccc2)-c1ccccc1C(N)CC=C                                       :    -1.32172:      0.0000:     -0.0152:      0.0152:      0.0641:    YES   
*:             22:C(C(F)(F)F)(F)Br                                                       :     1.72693:      0.2700:      0.5748:     -0.3048:      0.0515:    YES   
*:             27:c1c(C)c(ccc1C)C                                                        :     0.35647:      0.1600:      0.3096:     -0.1496:      0.0177:    YES   
*:             29:FC(F)(F)C(OCF)C(F)(F)F                                                 :     4.07150:      0.3000:      1.0284:     -0.7284:      0.0685:    YES   
*:             30:CC(C)CC1=CC=C(C=C1)C(C)C(=O)O                                          :    -1.47677:     -0.1800:     -0.0452:     -0.1348:      0.0252:    YES   
*:             35:S(Cc1oc(cc1)CN(C)C)CCNc1[nH]cc(Cc2ccccc2)c1[N+](=O)[O-]                :    -4.58841:     -0.7300:     -0.6473:     -0.0827:      0.1088:          No
*:             42:s1cc(nc1N=C(N)N)CSCCNC(NC)=NC#N                                        :    -6.29184:     -0.8200:     -0.9769:      0.1569:      0.0639:    YES   
*:             46:[O-][n+]1ccc(cc1)\C=[N+](\[O-])/C(C)(C)C                               :    -3.84854:     -0.3800:     -0.5041:      0.1241:      1.1195:          No
*:             47:C1CCN(CC1)CC2=CC(=CC=C2)OCCCNC3=NC4=CC=CC=C4S3                         :    -1.19559:      0.1400:      0.0092:      0.1308:      0.0871:    YES   
*:             48:O(CC(O)CNC(C)C)c1cc(ccc1)C                                             :    -1.62946:      0.2800:     -0.0747:      0.3547:      0.0251:    YES   
*:             59:CN1N(C2=CC=CC=C2)C(=O)C(=C1C)F                                         :    -0.91807:     -0.0500:      0.0629:     -0.1129:      0.0421:    YES   
*:             60:CC1=CC(=O)N(N1C)C2=CC=CC=C2                                            :    -1.32234:     -0.1140:     -0.0153:     -0.0987:      0.0324:    YES   
*:             63:BrCCC                                                                  :     0.35046:      0.2700:      0.3084:     -0.0384:      0.0127:    YES   
*:             69:C(C(F)(F)F)(OC(F)F)Cl                                                  :     2.22284:      0.3380:      0.6707:     -0.3327:      0.0667:    YES   
*:             70:CC(=O)C                                                                :    -0.96547:     -0.1500:      0.0538:     -0.2038:      0.0058:    YES   
*:             71:C=C                                                                    :     0.03765:      0.3050:      0.2479:      0.0571:      0.0031:    YES   
*:             79:O(C(=O)C)c1ccccc1C(O)=O                                                :    -3.98260:     -0.5000:     -0.5301:      0.0301:      0.0301:    YES   
*:             83:O(CC)c1ccccc1C(=O)N                                                    :    -2.02015:     -0.0460:     -0.1503:      0.1043:      0.0249:    YES   
*:             86:O1CC1                                                                  :     0.41746:      0.0100:      0.3214:     -0.3114:      0.0066:    YES   
*:             93:CC1=CC=C(C=C1)C                                                        :     0.75885:      0.3470:      0.3874:     -0.0404:      0.0154:    YES   
*:             99:C1=CC=CC=C1                                                            :     0.78528:      0.3500:      0.3925:     -0.0425:      0.0140:    YES   
*:            101:C1CN=C(N1)NC2=C(C=CC=C2Cl)Cl                                           :    -0.65329:      0.1100:      0.1142:     -0.0042:      0.0610:    YES   
*:            102:O1c2c(OC1)cc1N(OC)C=C(C(O)=O)C(=O)c1c2                                 :    -5.73072:     -0.9210:     -0.8683:     -0.0527:      0.0502:    YES   
*:            103:O=C1NC(=O)NC(=O)C1(CC)CC                                               :    -3.38648:     -0.1370:     -0.4147:      0.2777:      0.0249:    YES   
*:            105:CC1=CC(=CC=C1)C                                                        :     0.75885:      0.2580:      0.3874:     -0.1294:      0.0154:    YES   
*:            111:OC(CC)(C)C                                                             :    -0.54834:      0.0700:      0.1345:     -0.0645:      0.0046:    YES   
*:            113:O=C(N(C1CCN(CC1)CCc1ccccc1)c1ccccc1)CC                                 :     0.75387:      0.5780:      0.3865:      0.1915:      0.0470:    YES   
*:            116:N(Cc1c2c(ccc1)cccc2)(CC=CC#CC(C)(C)C)C                                 :    -0.07593:      0.0870:      0.2259:     -0.1389:      0.0490:    YES   
*:            122:[O-][N+](=Cc1ccccc1)C(C)(C)C                                           :    -1.49776:      0.0500:     -0.0492:      0.0992:      0.0557:    YES   
*:            125:O=C1NCNC(=O)C1(CC)c1ccccc1                                             :    -1.53048:     -0.0700:     -0.0556:     -0.0144:      0.0343:    YES   
*:            129:FC(F)(F)c1ccc(OC(CCNC)c2ccccc2)cc1                                     :     1.58839:      0.3600:      0.5480:     -0.1880:      0.0652:    YES   
*:            136:N1(CCCCC1)C1(CCCCC1)c1ccccc1                                           :     3.16505:      0.5000:      0.8530:     -0.3530:      0.0302:    YES   
*:            154:s1ccnc1NCCCOc1cc(ccc1)CN1CCCCC1                                        :    -0.00704:      0.4400:      0.2392:      0.2008:      0.0566:    YES   
*:            155:o1c2c(nc1NCCCOc1cc(ccc1)CN1CCCCC1)cccc2                                :     0.67793:      0.2200:      0.3718:     -0.1518:      0.0619:    YES   
*:            161:CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N(C)C                                     :    -2.31732:      0.0000:     -0.2078:      0.2078:      0.0363:    YES   
*:            162:CCCCCC                                                                 :     1.44362:      0.7700:      0.5199:      0.2501:      0.0013:    YES   
*:            172:s1cc(nc1NC(N)=N)-c1ccccc1                                              :    -4.15795:     -0.1800:     -0.5640:      0.3840:      0.0621:    YES   
*:            176:CCC(=O)C                                                               :    -0.72486:     -0.0800:      0.1003:     -0.1803:      0.0061:    YES   
*:            187:FC(F)(F)c1c2nc(cc(c2ccc1)C(O)C1NCCCC1)C(F)(F)F                         :     3.17409:      0.6300:      0.8548:     -0.2248:      0.1061:          No
*:            188:CC1=C(C(=O)N2CCCCC2=N1)CCN3CCC(CC3)C4=NOC5=C4C=CC(=C5)F                :    -1.40943:     -0.0200:     -0.0321:      0.0121:      0.0967:    YES   
*:            192:O=C1NC(=O)NC(=O)C1(CC)C                                                :    -3.62709:     -0.2220:     -0.4613:      0.2393:      0.0247:    YES   
*:            195:Oc1ccc(cc1)C(C)(C)c1ccc(O)cc1                                          :    -1.48103:     -0.1200:     -0.0460:     -0.0740:      0.0378:    YES   
*:            198:O=C1Nc2c(C1)c(ccc2)CCN(CCC)CCC                                         :    -0.31875:      0.2500:      0.1789:      0.0711:      0.0328:    YES   
*:            199:C(C(F)(F)F)(Cl)Br                                                      :     1.03079:      0.3000:      0.4401:     -0.1401:      0.0587:    YES   
*:            200:CCC(C)NC1=CC(=C(I)C=C1)NC(C)CC                                         :     2.31236:      0.6400:      0.6880:     -0.0480:      0.0370:    YES   
*:            205:OC(=O)C1=C(NCCSCC2=C(Br)C=CC=N2)[NH]C=C1                               :    -3.74568:     -0.6700:     -0.4842:     -0.1858:      0.0544:    YES   
*:            207:CC(C)OC1=CC2=C(C=C1CNC3CCCNC3C4=CC=CC=C4)N=C(C)S2                      :    -1.46263:      0.3200:     -0.0424:      0.3624:      0.0883:    YES   
*:            208:Ic1c(NC(C)CC)cc(NC(C)CC)cc1                                            :     2.17701:      0.6400:      0.6619:     -0.0219:      0.0381:    YES   
*:            210:S(CCNc1[nH]ccc1[N+](=O)[O-])c1oc(cc1)CN(C)C                            :    -4.78924:     -1.1200:     -0.6862:     -0.4338:      0.0914:    YES   
*:            214:Ic1ccc(NC(CC)C)cc1NC(CC)C                                              :     2.68465:      0.6400:      0.7601:     -0.1201:      0.0370:    YES   
*:            216:S(CCNc1[nH]cc(Cc2ccccc2)c1[N+](=O)[O-])c1oc(cc1)CN(C)C                 :    -4.82901:     -0.7300:     -0.6938:     -0.0362:      0.1086:          No
*:            222:[O-][N+](C1=CC=NC1NCCSCc2ccccn2)=O                                     :    -4.17127:     -0.6600:     -0.5666:     -0.0934:      0.0835:    YES   
*:            224:CN(C)Cc1ccc(c2cccc(NC3C([N+]([O-])=O)=CC=N3)c2)o1                      :    -4.01374:     -0.2700:     -0.5361:      0.2661:      0.0969:    YES   
*:            225:CN(C)Cc1ccnc(c2cccc(NC3C([N+]([O-])=O)=CC=N3)c2)c1                     :    -5.04992:     -0.2800:     -0.7366:      0.4566:      0.1102:          No
*:            227:IC1=C(C=C(C=C1)NC(CC)C)NC(CC)C                                         :     2.31236:      0.6400:      0.6880:     -0.0480:      0.0370:    YES   
*:            230:CCCCCCC                                                                :     1.68422:      0.8100:      0.5665:      0.2435:      0.0015:    YES   

The number of outliers is 5
