This file contains prediction for the invisible validation set

Data taken from file #ValidationSet.txt

The average of DefectSMILES =     2.67105
Substance falls into domain of applicability if DefectSMILES <      5.34211

Rm2(x,y) calculation for validation set from input file
n           =      77
r2          =    0.8856
r02         =    0.8599
rr02        =    0.7929
(r2-r02)/r2 =    0.0290 should be < 0.1
(r2-rr02)/r2=    0.1046 should be < 0.1
k           =    1.0283 should be 0.85 <  k < 1.15
kk          =    0.9234 should be 0.85 < kk < 1.15
Rm2(test)   =    0.7436 should be > 0.5


Rm2(y,x) calculation for validation set from input file
n           =      77
r2          =    0.8856
r02         =    0.7929
rr02        =    0.8599
(r2-r02)/r2 =    0.1046 should be < 0.1
(r2-rr02)/r2=    0.0290 should be < 0.1
k           =    0.9234 should be 0.85 <  k < 1.15
kk          =    1.0283 should be 0.85 < kk < 1.15
R*m2(test)  =    0.6161 should be > 0.5

Average Rm2 = 0.6798 should be larger 0.5
Delta Rm2 = 0.1275 should be lower 0.2

IIC(validation)             =   0.7869
CII(validation)             =   0.9273
RMSE(validation)            =   0.6220
MAE(validation)             =   0.4922
CCC(validation)             =   0.9117
Y-randomization(validation) =   0.0104
q2(validation)              =   0.8784
CCCP                        =   0.7605

The number of active (not blocked) attributes      =162

Set:        CAS  :SMILES                                                                                       :  DCW       :  Expr      :  Calc      : Expr-Calc  :DefectSMILES: Applicability 
*:        79-09-4:CCC(=O)O                                                                                     :     -0.1650:      0.0400:      0.1392:     -0.0992:      0.0095:    YES   
*:        98-01-1:O=Cc1ccco1                                                                                   :      2.5171:      1.5000:      0.8313:      0.6687:      2.0239:    YES   
*:       100-02-7:O=[N+]([O-])c1ccc(O)cc1                                                                      :      5.9602:      1.4900:      1.7198:     -0.2298:      0.0478:    YES   
*:     10222-01-2:BrC(Br)(C#N)C(N)=O                                                                           :      8.7046:      2.0200:      2.4280:     -0.4080:      3.0634:    YES   
*:    104653-34-1:Brc1ccc(cc1)c2ccc(cc2)C4Cc3ccccc3C(C4)C=5C(=O)c6ccccc6SC=5O                                  :     22.1667:      4.0200:      5.9018:     -1.8818:     13.1639:          No
*:      1071-83-6:OC(=O)CNCP(=O)(O)O                                                                           :     -4.0233:      0.1000:     -0.8564:      0.9564:      3.0222:    YES   
*:    107534-96-3:OC(Cn1cncn1)(CCc2ccc(Cl)cc2)C(C)(C)C                                                         :      5.4293:      1.8400:      1.5828:      0.2572:      1.1170:    YES   
*:      1114-71-2:O=C(SCCC)N(CCCC)CC                                                                           :      4.6952:      1.4400:      1.3934:      0.0466:      0.0358:    YES   
*:       112-05-0:O=C(O)CCCCCCCC                                                                               :      0.2145:      0.2400:      0.2371:      0.0029:      0.0194:    YES   
*:    112281-77-3:FC(F)C(F)(F)OCC(Cn1cncn1)c2ccc(Cl)cc2Cl                                                      :      5.9889:      1.9800:      1.7272:      0.2528:      3.1531:    YES   
*:      1134-23-2:CCN(C(=O)SCC)C1CCCCC1                                                                        :      4.7677:      1.4900:      1.4121:      0.0779:      0.0561:    YES   
*:    116255-48-2:BrC2CC(Cn1cncn1)(OC2)c3ccc(Cl)cc3Cl                                                          :      9.9653:      2.3500:      2.7533:     -0.4033:      3.1485:    YES   
*:       120-51-4:O=C(OCc1ccccc1)c2ccccc2                                                                      :      6.8225:      2.1800:      1.9423:      0.2377:      0.0645:    YES   
*:     13194-48-4:CCCSP(=O)(SCCC)OCC                                                                           :      5.6127:      2.3200:      1.6301:      0.6899:      3.0331:    YES   
*:       134-20-3:Nc1ccccc1C(=O)OC                                                                             :      3.0884:      0.7700:      0.9787:     -0.2087:      0.0477:    YES   
*:    134605-64-4:O=C(OCC=C)C(C)(C)OC(=O)c1cc(ccc1Cl)N2C(=O)C=C(N(C)C2=O)C(F)(F)F                              :     10.2826:      2.0900:      2.8352:     -0.7452:      2.1549:    YES   
*:     13684-63-4:O=C(Oc1cccc(c1)NC(=O)OC)Nc2cc(C)ccc2                                                         :      3.1065:      2.3300:      0.9834:      1.3466:      0.0972:    YES   
*:    143390-89-0:O=C(OC)/C(=N\OC)c2ccccc2COc1ccccc1C                                                          :     10.6128:      3.2200:      2.9203:      0.2997:      4.0949:    YES   
*:     14433-76-2:CN(C)C(=O)CCCCCCCCC                                                                          :      1.5336:      0.9800:      0.5775:      0.4025:      0.0271:    YES   
*:    161326-34-7:CSC2=N[C@](C)(C(=O)N2Nc1ccccc1)c3ccccc3                                                      :     10.8786:      2.6200:      2.9890:     -0.3690:      4.1104:    YES   
*:     16752-77-5:C\C(=N\OC(=O)NC)SC                                                                           :      4.1994:      1.6800:      1.2654:      0.4146:      2.0475:    YES   
*:    179101-81-6:Cl\C(Cl)=C\COc2cc(Cl)c(OCCCOc1ccc(cn1)C(F)(F)F)c(Cl)c2                                       :     13.6875:      2.9900:      3.7138:     -0.7238:      1.1917:    YES   
*:    188425-85-6:O=C(Nc2ccccc2c1ccc(Cl)cc1)c3cccnc3Cl                                                         :      8.3396:      2.1000:      2.3338:     -0.2338:      1.1309:    YES   
*:    188489-07-8:O=C(OCC)COc1cc(c(F)cc1Cl)N2N=CC(=C(C)C2=O)C(F)(F)F                                           :     11.0990:      2.0400:      3.0458:     -1.0058:      3.1445:    YES   
*:      1897-45-6:Clc1c(C#N)c(Cl)c(C#N)c(Cl)c1Cl                                                               :     11.9250:      3.7500:      3.2590:      0.4910:      0.0904:    YES   
*:      1929-73-3:Clc1cc(Cl)ccc1OCC(=O)OCCOCCCC                                                                :      6.0330:      2.1900:      1.7386:      0.4514:      1.0585:    YES   
*:      1982-49-6:O=C(N[C@H]1CCCC[C@H]1C)Nc2ccccc2                                                             :      1.6042:      1.4600:      0.5957:      0.8643:      2.0764:    YES   
*:      2008-41-5:CC(C)CN(CC(C)C)C(=O)SCC                                                                      :      5.9107:      1.7100:      1.7070:      0.0030:      0.0382:    YES   
*:      2032-59-9:O=C(Oc1cc(C)c(cc1)N(C)C)NC                                                                   :      2.9056:      1.3900:      0.9316:      0.4584:      0.0647:    YES   
*:      2032-65-7:Cc1cc(cc(C)c1SC)OC(=O)NC                                                                     :      4.4856:      1.6800:      1.3393:      0.3407:      1.0567:    YES   
*:    203313-25-1:O=C(OCC)OC2=C(C(=O)NC12CCC(CC1)OC)c3cc(C)ccc3C                                               :      7.6093:      2.1700:      2.1453:      0.0247:      2.1199:    YES   
*:      2212-67-1:O=C(SCC)N1CCCCCC1                                                                            :      4.3935:      0.9700:      1.3155:     -0.3455:      0.0473:    YES   
*:     23103-98-2:Cc1nc(nc(OC(=O)N(C)C)c1C)N(C)C                                                               :      2.8844:      0.4800:      0.9261:     -0.4461:      0.0964:    YES   
*:     23135-22-0:O=C(C(=N\OC(=O)NC)\SC)N(C)C                                                                  :      3.8520:      1.7200:      1.1758:      0.5442:      4.0538:    YES   
*:     29450-45-1:Clc1cc(C)c(OCC(=O)OCC(CC)CCCC)cc1                                                            :      5.4625:      1.9900:      1.5914:      0.3986:      0.0618:    YES   
*:       298-04-4:CCSCCSP(=S)(OCC)OCC                                                                          :      9.4255:      1.9600:      2.6140:     -0.6540:      3.0417:    YES   
*:     31218-83-4:COP(=S)(NCC)OC(\C)=C/C(=O)OC(C)C                                                             :      6.1089:      2.0300:      1.7582:      0.2718:      6.0566:          No
*:       330-55-2:Clc1ccc(NC(=O)N(C)OC)cc1Cl                                                                   :      4.7050:      1.9100:      1.3959:      0.5141:      0.0597:    YES   
*:      3380-34-5:Clc2cc(Cl)ccc2Oc1ccc(Cl)cc1O                                                                 :      7.8344:      3.0000:      2.2034:      0.7966:      2.0773:    YES   
*:     34014-18-1:CC(C)(C)c1nnc(s1)N(C)C(=O)NC                                                                 :      0.2912:      0.2000:      0.2570:     -0.0570:      4.0681:    YES   
*:     34256-82-1:ClCC(=O)N(COCC)c1c(C)cccc1CC                                                                 :      8.1800:      2.3500:      2.2926:      0.0574:      0.0674:    YES   
*:    361377-29-9:Clc4ccccc4Oc3ncnc(Oc2ccccc2C(=N\OC)\C=1OCCON=1)c3F                                           :     12.4658:      3.0200:      3.3985:     -0.3785:     12.1767:          No
*:     36734-19-7:O=C2CN(C(=O)NC(C)C)C(=O)N2c1cc(Cl)cc(Cl)c1                                                   :      3.6165:      1.9000:      1.1150:      0.7850:      1.0933:    YES   
*:      3691-35-8:Clc1ccc(cc1)C(c2ccccc2)C(=O)C4C(=O)c3ccccc3C4=O                                              :     14.8709:      2.9200:      4.0191:     -1.0991:      5.1257:    YES   
*:     39515-40-7:C/C(C)=C/C3C(C(=O)OC(C#N)c2cccc(Oc1ccccc1)c2)C3(C)C                                          :     22.0077:      6.0100:      5.8607:      0.1493:      5.1296:    YES   
*:     42874-03-3:Clc2cc(ccc2Oc1ccc([N+]([O-])=O)c(OCC)c1)C(F)(F)F                                             :     10.5190:      2.9500:      2.8962:      0.0538:      1.1365:    YES   
*:     50471-44-8:O=C1N(C(=O)O[C@@]1(C)C=C)c2cc(Cl)cc(Cl)c2                                                    :      2.8356:      2.0000:      0.9135:      1.0865:      2.0848:    YES   
*:       510-15-6:OC(c1ccc(Cl)cc1)(c2ccc(Cl)cc2)C(=O)OCC                                                       :      7.9548:      2.4000:      2.2345:      0.1655:      0.0920:    YES   
*:     51596-11-3:OC3C(C)=CC4C(=O)OC1CC(OC2(C1)CCC(C)C(CC)O2)CC=C(C)CC(C)C=CC=C5COC3C45O                       :     21.4225:      5.0800:      5.7097:     -0.6297:     12.1434:          No
*:     52315-07-8:Cl\C(Cl)=C/C3C(C(=O)OC(C#N)c2cccc(Oc1ccccc1)c2)C3(C)C                                        :     24.2215:      5.6700:      6.4320:     -0.7620:      4.1425:    YES   
*:      5234-68-4:O=C(Nc1ccccc1)C=2SCCOC=2C                                                                    :      6.5899:      2.0700:      1.8823:      0.1877:      3.0688:    YES   
*:     52645-53-1:Cl\C(Cl)=C/C3C(C(=O)OCc2cccc(Oc1ccccc1)c2)C3(C)C                                             :     21.2193:      4.8700:      5.6573:     -0.7873:      4.1251:    YES   
*:     52918-63-5:Br\C(Br)=C/C3C(C(=O)OC(C#N)c2cccc(Oc1ccccc1)c2)C3(C)C                                        :     27.1499:      5.7400:      7.1876:     -1.4476:      5.1646:    YES   
*:        55-38-9:Cc1cc(ccc1SC)OP(=S)(OC)OC                                                                    :      9.2494:      2.5300:      2.5686:     -0.0386:      4.0579:    YES   
*:     56073-10-0:Brc1ccc(cc1)c2ccc(cc2)C4Cc3ccccc3C(C4)C5=C(O)c6ccccc6OC5=O                                   :     18.3882:      4.3200:      4.9267:     -0.6067:     14.1561:          No
*:     56425-91-3:OC(C(C)C)(c1cncnc1)c2ccc(OC(F)(F)F)cc2                                                       :      3.6662:      1.3000:      1.1278:      0.1722:      0.1411:    YES   
*:        59-50-7:Oc1ccc(Cl)c(C)c1                                                                             :      5.4627:      2.1900:      1.5914:      0.5986:      0.0443:    YES   
*:     60207-90-1:Clc1ccc(c(Cl)c1)C3(Cn2ncnc2)OCC(CCC)O3                                                       :      6.9466:      2.6000:      1.9743:      0.6257:      3.1130:    YES   
*:        60-51-5:COP(=S)(OC)SCC(=O)NC                                                                         :      6.3457:      1.4900:      1.8193:     -0.3293:      3.0399:    YES   
*:       624-92-0:CSSC                                                                                         :      4.1041:      1.9900:      1.2408:      0.7492:      1.0135:    YES   
*:     68085-85-8:Cl\C(=C/C3C(C(=O)OC(C#N)c2cccc(Oc1ccccc1)c2)C3(C)C)C(F)(F)F                                  :     25.9378:      5.9200:      6.8749:     -0.9549:      4.1793:    YES   
*:     68157-60-8:Clc2cc(NC(=O)Nc1ccccc1)ccn2                                                                  :      1.5296:      1.4300:      0.5765:      0.8535:      0.0854:    YES   
*:     69806-50-4:O=C(OCCCC)C(C)Oc1ccc(cc1)Oc2ccc(cn2)C(F)(F)F                                                 :      9.0224:      2.4300:      2.5100:     -0.0800:      0.1428:    YES   
*:     71283-80-2:O=C(OCC)[C@@H](C)Oc1ccc(cc1)Oc2nc3ccc(Cl)cc3o2                                               :      8.4052:      2.8000:      2.3507:      0.4493:      2.1233:    YES   
*:      7287-19-6:CSc1nc(NC(C)C)nc(NC(C)C)n1                                                                   :      5.3827:      1.9200:      1.5708:      0.3492:      1.0956:    YES   
*:       732-11-6:COP(=S)(OC)SCN2C(=O)c1ccccc1C2=O                                                             :     11.3610:      3.1400:      3.1134:      0.0266:      5.0816:    YES   
*:     76578-14-8:O=C(OCC)C(C)Oc1ccc(cc1)Oc2cnc3cc(Cl)ccc3n2                                                   :      8.3304:      2.6300:      2.3314:      0.2986:      1.1389:    YES   
*:      7664-38-2:O=P(O)(O)O                                                                                   :     -4.4975:      0.0500:     -0.9788:      1.0288:      3.0094:    YES   
*:      7779-27-3:CCN1CN(CN(CC)C1)CC                                                                           :     -1.7157:      0.6900:     -0.2609:      0.9509:      0.0442:    YES   
*:     82633-79-2:CN2SC=1CCCC=1C2=O                                                                            :      3.9505:      2.2400:      1.2012:      1.0388:      3.0615:    YES   
*:    858954-83-3:O=C(OC)c1nc(nc(N)c1Cl)C2CC2                                                                  :      4.6596:      1.2100:      1.3842:     -0.1742:      0.0965:    YES   
*:    874967-67-6:FC(F)c4nn(C)cc4C(=O)Nc3ccccc3C2CC2C1CC1                                                      :     12.1552:      2.5200:      3.3184:     -0.7984:      7.1526:          No
*:        88-30-2:O=[N+]([O-])c1ccc(O)cc1C(F)(F)F                                                              :      8.3558:      2.0300:      2.3380:     -0.3080:      0.0957:    YES   
*:        92-52-4:c1cc(ccc1)c2ccccc2                                                                           :      5.7575:      1.9200:      1.6675:      0.2525:      0.0544:    YES   
*:        94-82-6:Clc1cc(Cl)ccc1OCCCC(=O)O                                                                     :      4.8746:      1.2400:      1.4397:     -0.1997:      1.0499:    YES   
*:    950782-86-2:CC(F)c3nc(N)nc(NC1C(C)Cc2ccc(C)cc12)n3                                                       :      9.3298:      2.7200:      2.5893:      0.1307:      3.1481:    YES   
*:        99-30-9:Clc1cc(cc(Cl)c1N)[N+]([O-])=O                                                                :      6.6585:      2.5700:      1.9000:      0.6700:      0.0644:    YES   

The number of outliers is 6
