This file contains prediction for the invisible validation set

Data taken from file #ValidationSet.txt

The average of DefectSMILES =     0.38726
Substance falls into domain of applicability if DefectSMILES <      0.77452

Rm2(x,y) calculation for validation set from input file
n           =      90
r2          =    0.9134
r02         =    0.9126
rr02        =    0.9100
(r2-r02)/r2 =    0.0009 should be < 0.1
(r2-rr02)/r2=    0.0037 should be < 0.1
k           =    0.9964 should be 0.85 <  k < 1.15
kk          =    0.9993 should be 0.85 < kk < 1.15
Rm2(test)   =    0.8875 should be > 0.5


Rm2(y,x) calculation for validation set from input file
n           =      90
r2          =    0.9134
r02         =    0.9100
rr02        =    0.9126
(r2-r02)/r2 =    0.0037 should be < 0.1
(r2-rr02)/r2=    0.0009 should be < 0.1
k           =    0.9993 should be 0.85 <  k < 1.15
kk          =    0.9964 should be 0.85 < kk < 1.15
R*m2(test)  =    0.8602 should be > 0.5

Average Rm2 = 0.8739 should be larger 0.5
Delta Rm2 = 0.0273 should be lower 0.2

IIC(validation)             =   0.6740
CII(validation)             =   0.9477
RMSE(validation)            =   1.5238
MAE(validation)             =   1.2155
CCC(validation)             =   0.9556
Y-randomization(validation) =   0.0118
q2(validation)              =   0.9099
q2_five_fold(validation)    =   0.9103

The number of active (not blocked) attributes      =169

Set:        CAS  :SMILES                                                                                         :  DCW       :  Expr      :  Calc      : Expr-Calc  :DefectSMILES: Applicability 
*:              5:Clc1cc(cc(Cl)c1)C(=O)NC(C)(C)C#C                                                               :    12.42111:     18.7200:     19.2125:     -0.4925:      0.0705:    YES   
*:              8:CC(N(C(=O)COC)c1c(C)cccc1C)C(=O)OC                                                             :    12.88003:     20.6700:     19.9815:      0.6885:      0.0768:    YES   
*:              9:S=P(Oc1ccc(cc1)[N+]([O-])=O)(OC)OC                                                             :    13.49307:     20.8200:     21.0086:     -0.1886:      0.0572:    YES   
*:             12:S=P(Oc1cc(C)c(cc1)[N+]([O-])=O)(OC)OC                                                          :    13.72199:     21.6200:     21.3921:      0.2279:      0.0616:    YES   
*:             18:CCN(CC)c1c(cc(c(N)c1[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O                                         :    13.13721:     19.3500:     20.4124:     -1.0624:      0.1112:    YES   
*:             22:CCSCCSP(=S)(OC)OC                                                                              :     9.80181:     16.2000:     14.8239:      1.3761:      0.0525:    YES   
*:             26:S=P(Sc1ccccc1)(CC)OCC                                                                          :    11.84419:     17.3100:     18.2459:     -0.9359:      0.0578:    YES   
*:             28:Clc1cc(OP(=S)(OCC)OCC)c(Cl)cc1Br                                                               :    14.25315:     23.0600:     22.2821:      0.7779:      1.0702:          No
*:             32:O=C(CCl)N(Cn1cccn1)c2c(C)cccc2C                                                                :    13.81558:     23.3200:     21.5490:      1.7710:      0.0712:    YES   
*:             34:O=C(O)C3(O)c1ccccc1c2ccc(Cl)cc23                                                               :    16.34719:     24.1500:     25.7907:     -1.6407:      0.0837:    YES   
*:             35:ClC1=C(Cl)[C@]2(Cl)C(Cl)(Cl)[C@@]1(Cl)[C@H]3[C@@H]2[C@H]4C[C@@H]3[C@@H]5O[C@H]45               :    16.27333:     24.4300:     25.6669:     -1.2369:      2.2131:          No
*:             39:Cc1cc(ccc1SC)OP(=O)(NC(C)C)OCC                                                                 :    16.29473:     25.2900:     25.7028:     -0.4128:      0.0663:    YES   
*:             42:Clc1ccc(c(Cl)c1)C3(Cn2ncnc2)OCC(CC)O3                                                          :    17.44224:     26.8900:     27.6254:     -0.7354:      1.0931:          No
*:             44:Clc1ccc(c(Cl)c1)C3(Cn2ncnc2)OCC(CCC)O3                                                         :    17.86133:     28.1500:     28.3276:     -0.1776:      1.0958:          No
*:             45:Cl\C(=C/[C@@H]3[C@H](C(=O)OCc2cccc(c1ccccc1)c2C)C3(C)C)C(F)(F)F                                :    15.89259:     28.5700:     25.0290:      3.5410:      1.2120:          No
*:             47:OC(c1ccccc1Cl)(c2cncnc2)c3ccc(F)cc3                                                            :    18.51323:     28.9000:     29.4198:     -0.5198:      0.1014:    YES   
*:             51:c1cc(ccc1S(=O)(=O)c2cc(c(cc2Cl)Cl)Cl)Cl                                                        :    20.31665:     30.7000:     32.4415:     -1.7415:      0.0806:    YES   
*:             53:Cl\C(Cl)=C/[C@H]3[C@@H](C(=O)OCc2cccc(Oc1ccccc1)c2)C3(C)C                                      :    18.54510:     31.4200:     29.4732:      1.9468:      0.1800:    YES   
*:             56:Clc1ccc(cc1)C(C(C)C)C(=O)OC(C#N)c3cccc(Oc2ccccc2)c3                                            :    22.40649:     34.4500:     35.9430:     -1.4930:      0.1504:    YES   
*:             63:Cl\C=C(/Cl)CSC(=O)N(C(C)C)C(C)C                                                                :     9.18876:     14.7500:     13.7968:      0.9532:      0.1461:    YES   
*:             73:Clc1ccc(NC(=O)N(C)OC)cc1                                                                       :    12.22213:     18.1500:     18.8791:     -0.7291:      0.0431:    YES   
*:             80:Clc1ccc(CSC(=O)N(CC)CC)cc1                                                                     :    13.12201:     20.6300:     20.3869:      0.2431:      0.0540:    YES   
*:             86:Clc1cc(OP(=S)(OC)OC)c(Cl)cc1Br                                                                 :    13.41496:     21.7500:     20.8777:      0.8723:      1.0648:          No
*:             90:Clc1cc(Cl)ccc1C(\OP(=O)(OCC)OCC)=C\Cl                                                          :    14.45778:     23.1900:     22.6250:      0.5650:      0.1128:    YES   
*:            107:Clc2cc(ccc2Oc1ccc([N+]([O-])=O)c(OCC)c1)C(F)(F)F                                               :    15.85003:     26.1300:     24.9577:      1.1723:      0.1102:    YES   
*:            113:CC(N(C(=O)Cc1ccccc1)c2c(C)cccc2C)C(=O)OC                                                       :    17.17973:     27.5400:     27.1856:      0.3544:      0.0886:    YES   
*:            119:CC3(C)C(C(=O)O[C@H](C#N)c2cccc(Oc1ccccc1)c2)C3(C)C                                             :    19.55978:     29.5600:     31.1733:     -1.6133:      0.1352:    YES   
*:            125:Cl\C(Cl)=C/[C@H]3[C@@H](C(=O)O[C@@H](C#N)c2ccc(F)c(Oc1ccccc1)c2)C3(C)C                         :    21.07655:     32.9400:     33.7147:     -0.7747:      0.2218:    YES   
*:            134:COc1nc(NC(C)C)nc(NC(C)C)n1                                                                     :    11.68060:     16.6600:     17.9718:     -1.3118:      0.0735:    YES   
*:            140:CC2(C)[C@@H](/C=C(/Cl)Cl)[C@@H]2OC(=O)Cc1c(F)c(F)cc(F)c1F                                      :    13.58257:     19.0400:     21.1586:     -2.1186:      0.2009:    YES   
*:            141:Clc1cc(C)cc(Cl)c1OP(=S)(OC)OC                                                                  :    12.60366:     19.6900:     19.5184:      0.1716:      0.0600:    YES   
*:            142:ClCC(=O)N(COC(C)C)c1c(C)cccc1CC                                                                :    12.22656:     19.8900:     18.8866:      1.0034:      0.0675:    YES   
*:            144:CSc1nc(NCC)nc(NCC)n1                                                                           :    13.02922:     20.1800:     20.2314:     -0.0514:      0.0643:    YES   
*:            145:Brc1ccc(NC(=O)N(C)OC)cc1                                                                       :    12.44944:     20.0700:     19.2600:      0.8100:      1.0515:          No
*:            147:CCSc1nc(nc(NC(C)C)n1)NC(C)C                                                                    :    13.84994:     20.8200:     21.6065:     -0.7865:      0.0772:    YES   
*:            148:CCOc1cc(ccc1OCC)NC(=O)OC(C)C                                                                   :    12.78216:     21.4300:     19.8175:      1.6125:      0.0599:    YES   
*:            149:CC(C)(SC(=O)N1CCCCC1)c2ccccc2                                                                  :    14.27298:     22.2800:     22.3153:     -0.0353:      0.0725:    YES   
*:            150:O=C2C[C@H](OC(=O)[C@@H]1[C@@H](/C=C(\C)C)C1(C)C)C(C)=C2CC=C                                    :    15.43656:     22.3400:     24.2649:     -1.9249:      0.2221:    YES   
*:            152:O=C(C(c1ccccc1)c2ccccc2)N(C)C                                                                  :    14.83797:     22.8700:     23.2620:     -0.3920:      0.0578:    YES   
*:            155:Clc2ccc(C(CCC)Cn1cncn1)c(Cl)c2                                                                 :    13.00782:     23.1700:     20.1956:      2.9744:      0.0767:    YES   
*:            162:O[C@H](\C(=C/c1ccc(Cl)cc1)n2cncn2)C(C)(C)C                                                     :    18.24283:     26.1500:     28.9668:     -2.8168:      0.1522:    YES   
*:            168:C/C(C)=C/C3C(C(=O)OCc2cccc(Oc1ccccc1)c2)C3(C)C                                                 :    16.82550:     29.0800:     26.5921:      2.4879:      1.1732:          No
*:            173:Cl\C(Cl)=C/C3C(C(=O)OCc2cccc(Oc1ccccc1)c2)C3(C)C                                               :    17.62736:     31.5700:     27.9356:      3.6344:      0.1786:    YES   
*:            176:CC(C)(C)C(O)C(Oc1ccc(cc1)c2ccccc2)n3cncn3                                                      :    20.76022:     32.0100:     33.1847:     -1.1747:      0.1081:    YES   
*:            185:Cc1cc(nc(Cl)n1)N(C)C                                                                           :     9.89631:     13.1300:     14.9823:     -1.8523:      0.0471:    YES   
*:            190:CCCCOP(=O)(OCCCC)OCCCC                                                                         :     8.72654:     14.3300:     13.0223:      1.3077:      0.0575:    YES   
*:            191:Clc1c(cc(Cl)c(Cl)c1Cl)OC                                                                       :    10.30724:     14.6600:     15.6708:     -1.0108:      0.0386:    YES   
*:            196:ClC2(Cl)C1(Cl)CC(CBr)C2(Cl)C(Cl)=C1Cl                                                          :    11.44059:     17.4300:     17.5697:     -0.1397:      2.0802:          No
*:            199:O=C(N)c1c(Cl)cccc1Cl                                                                           :    10.65016:     17.9300:     16.2453:      1.6847:      0.0344:    YES   
*:            203:O=[N+]([O-])c1c(C)c(c(C)c(c1C(C)(C)C)[N+]([O-])=O)[N+]([O-])=O                                 :    12.93605:     18.6600:     20.0753:     -1.4153:      0.0760:    YES   
*:            204:Clc1c(N)c(Cl)c(Cl)c(Cl)c1Cl                                                                    :    11.35317:     18.9100:     17.4232:      1.4868:      0.0364:    YES   
*:            205:CSc1nc(/N=[N+]=[N-])nc(NC(C)C)n1                                                               :    11.92435:     19.1100:     18.3802:      0.7298:      1.0928:          No
*:            206:Clc1nc(NCC)nc(NC(C)CC)n1                                                                       :    11.71281:     19.2600:     18.0258:      1.2342:      0.0670:    YES   
*:            218:O=C(c1ccc(Cl)cc1)c2ccc(Cl)cc2                                                                  :    14.03556:     21.2900:     21.9175:     -0.6275:      0.0456:    YES   
*:            222:Cc2c(C)oc(C)c2C(=O)Nc1ccccc1                                                                   :    12.08423:     22.4500:     18.6481:      3.8019:      0.1061:    YES   
*:            223:Clc2cc(c1cc(Cl)ccc1Cl)c(Cl)cc2Cl                                                               :    15.82197:     22.6200:     24.9107:     -2.2907:      0.0610:    YES   
*:            229:CC(CC)c1cc(cc([N+]([O-])=O)c1OC(=O)OC(C)C)[N+]([O-])=O                                         :    13.87486:     23.8800:     21.6483:      2.2317:      0.0868:    YES   
*:            235:Clc2cc(c1ccc(Cl)c(Cl)c1)c(Cl)cc2Cl                                                             :    16.03729:     25.0800:     25.2714:     -0.1914:      0.0595:    YES   
*:            237:O=C1SC(=NN1CSP(=S)(OCC)OCC)OC                                                                  :    17.40990:     25.6300:     27.5712:     -1.9412:      0.0936:    YES   
*:            242:OC(Cn1cncn1)(C(C)C2CC2)c3ccc(Cl)cc3                                                            :    14.79125:     27.2300:     23.1837:      4.0463:      0.1053:    YES   
*:            254:Clc1cc(OP(=O)(OC)OC)c(Cl)cc1Cl                                                                 :    12.94234:     19.7200:     20.0859:     -0.3659:      0.0551:    YES   
*:            258:Clc1c(c(Cl)c(Cl)c(Cl)c1Cl)C(/Cl)=C(/Cl)Cl                                                      :    12.50185:     20.6000:     19.3478:      1.2522:      0.1342:    YES   
*:            261:Clc1cc(C)c(/N=C/N(C)C)cc1                                                                      :    10.74772:     14.9300:     16.4088:     -1.4788:      2.0892:          No
*:            262:Clc1c(c(Cl)c(Cl)c(Cl)c1Cl)[N+]([O-])=O                                                         :    11.96137:     16.7500:     18.4422:     -1.6922:      0.0422:    YES   
*:            266:Clc1cc(OP(=S)(OC)OC)c(Cl)cc1Cl                                                                 :    13.55206:     19.8000:     21.1074:     -1.3074:      0.0578:    YES   
*:            268:Clc1cc(Cl)c(Cl)nc1OP(=S)(OCC)OCC                                                               :    14.47324:     20.9600:     22.6509:     -1.6909:      0.0709:    YES   
*:            275:Clc2ccc(SCc1ccc(Cl)cc1)cc2                                                                     :    14.60748:     22.9600:     22.8758:      0.0842:      0.0475:    YES   
*:            278:Clc2cc(Sc1ccc(Cl)cc1)c(Cl)cc2Cl                                                                :    16.57236:     25.8500:     26.1679:     -0.3179:      0.0673:    YES   
*:            280:CCNc1nc(C)c(CCCC)c(OS(=O)(=O)N(C)C)n1                                                          :    15.87433:     26.2500:     24.9984:      1.2516:      1.0836:          No
*:            285:Clc1ccc(cc1)C(CCCC)(Cn2cncn2)C#N                                                               :    17.16973:     27.1900:     27.1688:      0.0212:      0.0981:    YES   
*:            289:O=C2OCCN2N(C(=O)COC)c1c(C)cccc1C                                                               :    18.62221:     29.5000:     29.6024:     -0.1024:      0.0896:    YES   
*:            290:C\C(C)=C/C3C(C(=O)OCN2C(=O)C=1CCCCC=1C2=O)C3(C)C                                               :    19.18371:     29.5900:     30.5432:     -0.9532:      0.2029:    YES   
*:            294:Br\C(Br)=C/[C@H]3[C@@H](C(=O)O[C@H](C#N)c2cccc(Oc1ccccc1)c2)C3(C)C                             :    22.78379:     35.7700:     36.5751:     -0.8051:      2.2361:          No
*:            300:CC(C)N(C(=O)CCl)c1ccccc1                                                                       :    10.48581:     14.7300:     15.9700:     -1.2400:      0.0401:    YES   
*:            301:C=C(Cl)CSC(=S)N(CC)CC                                                                          :     9.70961:     15.7500:     14.6694:      1.0806:      0.0526:    YES   
*:            302:COc1nc(NCC)nc(NC(C)(C)C)n1                                                                     :    11.75805:     17.2000:     18.1016:     -0.9016:      0.0665:    YES   
*:            304:Clc1cc(NC(=O)O[C@H](C)C#C)ccc1                                                                 :    13.14056:     17.8500:     20.4180:     -2.5680:      0.0720:    YES   
*:            305:Clc1nc(NCC)nc(NC(C)(C)C)n1                                                                     :    11.85672:     18.0700:     18.2669:     -0.1969:      0.0648:    YES   
*:            307:ClCC(=O)N(C(C)COC)c1c(C)cccc1CC                                                                :    12.22656:     21.3400:     18.8866:      2.4534:      0.0675:    YES   
*:            308:[O-][N+](=O)c1cc(cc([N+]([O-])=O)c1N(CCC)CCC)C(C)C                                             :    14.17673:     22.1000:     22.1541:     -0.0541:      0.0982:    YES   
*:            309:ClC1=C(Cl)[C@]3(Cl)C(Cl)(Cl)[C@@]1(Cl)[C@@H]2CO[S+]([O-])OC[C@@H]23                            :    15.85131:     23.1000:     24.9598:     -1.8598:      0.1419:    YES   
*:            311:S=P(Oc1ccccc1C(=O)OC(C)C)(NC(C)C)OCC                                                           :    14.99083:     22.9900:     23.5181:     -0.5281:      0.0827:    YES   
*:            312:Clc1ccc(cc1)/C(=C(/Cl)Cl)c2ccc(Cl)cc2                                                          :    14.20613:     23.9200:     22.2033:      1.7167:      0.1300:    YES   
*:            328:CCSCCSP(=S)(OCC)OCC                                                                            :    10.64000:     17.6100:     16.2283:      1.3817:      0.0578:    YES   
*:            329:Clc1nc(NCC)nc(NC(C)C)n1                                                                        :    11.51708:     17.6400:     17.6978:     -0.0578:      0.0594:    YES   
*:            335:O=C(OCCCC)C(C)Oc1ccc(cc1)Oc2ccc(cn2)C(F)(F)F                                                   :    16.24658:     25.2100:     25.6221:     -0.4121:      0.1155:    YES   
*:            339:CC(C)(C)c1ccc(cc1)OC2CCCCC2OS(=O)OCC#C                                                         :    18.85042:     27.8700:     29.9848:     -2.1148:      1.1058:          No
*:            342:CCOc1ccc(cc1)C(C)(C)COCc3cc(Oc2ccccc2)ccc3                                                     :    19.24101:     32.7500:     30.6392:      2.1108:      0.0994:    YES   
*:            356:Cc2cc(nc(Nc1ccccc1)n2)C3CC3                                                                    :    13.88753:     21.9400:     21.6695:      0.2705:      0.0926:    YES   
*:            364:O=C(OCc1ccccc1)c2ccccc2C(=O)OCCCC                                                              :    16.45814:     27.5600:     25.9766:      1.5834:      0.0716:    YES   

The number of outliers is 14
