This file contains prediction for the invisible validation set

Data taken from file #ValidationSet.txt

The average of DefectSMILES =     0.07647
Substance falls into domain of applicability if DefectSMILES <      0.15294

Rm2(x,y) calculation for validation set from input file
n           =     113
r2          =    0.6439
r02         =    0.5575
rr02        =    0.6333
(r2-r02)/r2 =    0.1342 should be < 0.1
(r2-rr02)/r2=    0.0165 should be < 0.1
k           =    0.9805 should be 0.85 <  k < 1.15
kk          =    1.0055 should be 0.85 < kk < 1.15
Rm2(test)   =    0.4547 should be > 0.5


Rm2(y,x) calculation for validation set from input file
n           =     113
r2          =    0.6439
r02         =    0.6333
rr02        =    0.5575
(r2-r02)/r2 =    0.0165 should be < 0.1
(r2-rr02)/r2=    0.1342 should be < 0.1
k           =    1.0055 should be 0.85 <  k < 1.15
kk          =    0.9805 should be 0.85 < kk < 1.15
R*m2(test)  =    0.5776 should be > 0.5

Average Rm2 = 0.5161 should be larger 0.5
Delta Rm2 = 0.1229 should be lower 0.2

IIC(validation)             =   0.8011
CCI(validation)             =   0.7954
RMSE(validation)            =   1.0320
MAE(validation)             =   0.7838
CCC(validation)             =   0.7970
Y-randomization(validation) =   0.0076
q2(validation)              =   0.6321

The number of active (not blocked) attributes      =108

Set:          CAS  :SMILES                                                                                                                                         :  DCW       :  Expr      :  Calc      : Expr-Calc  :DefectSMILES: Applicability 
*:              4:O[C@@H](C(=O)N1COC2([C@@H]1C(=O)NCc1c(Cl)cccc1Cl)CCCC2)C[C@@H](C(=O)N[C@@H]1[C@H](O)COc2c1cccc2)Cc1ccccc1                                      :    59.84299:      9.9590:     10.5156:     -0.5566:      0.0304:    YES   
*:             11:O[C@H](CN1CCN(C[C@H]1C(=O)NC(C)(C)C)S(=O)(=O)c1cccc2c1nccc2)C[C@H](C(=O)N[C@H]1[C@H](O)Cc2c1cccc2)Cc1ccccc1                                    :    59.79157:     10.8860:     10.5044:      0.3816:      0.0193:    YES   
*:             12:O[C@H](CN1CCN(C[C@H]1C(=O)NC(C)(C)C)Cc1ccncc1)C[C@H](C(=O)N[C@H]1[C@H](O)Cc2c1cccc2)Cc1ccccc1                                                  :    50.70015:      9.4090:      8.5191:      0.8899:      0.0136:    YES   
*:             13:O[C@H](CN1CCN(C[C@H]1C(=O)NC(C)(C)C)Cc1cccnc1)C[C@H](C(=O)N[C@@H]1[C@H](O)Cc2c1cccc2)Cc1ccccc1                                                 :    50.58001:      9.2520:      8.4928:      0.7592:      0.0132:    YES   
*:             16:O[C@@H](C[C@H](C(=O)N[C@H]1[C@H](O)Cc2c1cccc2)Cc1ccccc1)CN1CCNC[C@H]1C(=O)NC(C)(C)C                                                            :    42.91503:      7.4200:      6.8190:      0.6010:      0.0105:    YES   
*:             22:CCN1CCN([C@@H](C1)C(=O)NC(C)(C)C)C[C@H](C[C@H](C(=O)N[C@H]1[C@H](O)Cc2c1cccc2)Cc1ccccc1)O                                                      :    44.19400:      8.2150:      7.0983:      1.1167:      0.0110:    YES   
*:             24:O[C@H](CN1C[C@H](C[C@H]1C(=O)NC(C)(C)C)Oc1ccc2c(c1)cccc2)C[C@H](C(=O)N[C@@H]1[C@H](O)Cc2c1cccc2)Cc1ccccc1                                      :    51.84097:      7.8240:      8.7682:     -0.9442:      0.0167:    YES   
*:             27:O[C@@H](C[C@H](C(=O)N[C@@H]1[C@H](O)Cc2c1cccc2)Cc1ccccc1)C[N@@H+]1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C                                       :    49.44213:      8.1080:      8.2443:     -0.1363:      0.0165:    YES   
*:             47:CCC[C@H]1[C@H](CCS1(=O)=O)OC(=O)N[C@H]([C@@H](CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C)O)Cc1ccccc1                                            :    47.99027:      8.2080:      7.9273:      0.2807:      0.0180:    YES   
*:             48:CC(C[C@@H](C(=O)N[C@H](C(=O)N)Cc1ccccc1)NC(=O)[C@@H](C[C@@H]([C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1)Cc1ccccc1)O)Cc1ccccc1)C             :    57.26626:      7.6990:      9.9529:     -2.2539:      0.0118:    YES   
*:             49:O=C(O[C@H]1CCS(=O)(=O)[C@H]1C1CCCC1)N[C@H]([C@@H](CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C)O)Cc1ccccc1                                        :    51.28596:      8.2080:      8.6470:     -0.4390:      0.0183:    YES   
*:             50:O=C(O[C@@H]1CS(=O)(=O)C[C@@H]1C)N[C@H]([C@@H](CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C)O)Cc1ccccc1                                            :    46.82875:      7.1550:      7.6737:     -0.5187:      0.0154:    YES   
*:             53:O=C(N[C@H]([C@@H](CN1C[C@H]2CCC[C@H]2C[C@H]1C(=O)NC(C)(C)C)O)Cc1ccccc1)O[C@H]1CCS(=O)(=O)C1                                                    :    44.97587:      7.9470:      7.2691:      0.6779:      0.0160:    YES   
*:             55:O=C(O[C@H]1COCC=C1)N[C@H]([C@@H](CN1C[C@H]2CCCC[C@H]2C[C@@H]1C(=O)NC(C)(C)C)O)Cc1ccccc1                                                        :    42.51692:      7.3110:      6.7321:      0.5789:      0.0198:    YES   
*:             60:O=C(N[C@H]([C@H](C[C@H](C(=O)N[C@@H]1[C@H](O)Cc2c1cccc2)Cc1ccccc1)O)Cc1ccccc1)O[C@@H]1COCC1                                                    :    54.34466:     10.2220:      9.3149:      0.9071:      0.0145:    YES   
*:             61:O=C(N[C@H]([C@@H](CN1C[C@H]2CCCC[C@H]2C[C@@H]1C(=O)NC(C)(C)C)O)Cc1ccccc1)O[C@H]1CCCOC1                                                         :    42.52355:      6.4070:      6.7335:     -0.3265:      0.0154:    YES   
*:             62:O=C(N[C@H]([C@@H](CN1C[C@H]2CCCC[C@H]2C[C@@H]1C(=O)NC(C)(C)C)O)Cc1ccccc1)O[C@@H]1CCOC1                                                         :    41.74829:      6.1590:      6.5642:     -0.4052:      0.0147:    YES   
*:             64:Ic1ccc(cc1)C[C@@H](C(=O)N[C@@H]1[C@H](O)Cc2c1cccc2)C[C@@H]([C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1)O                                                  :    49.04106:      9.1430:      8.1568:      0.9862:      0.0107:    YES   
*:             65:O[C@@H]([C@H](Cc1ccccc1)NC(=O)[C@H](C1CCOCC1)NC(=O)c1ccc2c(n1)cccc2)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C                                  :    54.56013:      7.1680:      9.3620:     -2.1940:      0.0211:    YES   
*:             70:O[C@@H]([C@H](Cc1ccccc1)NC(=O)[C@H]([C@@H]1COCC1)NC(=O)c1cnc(c(n1)Cl)N(C)C)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C                           :    52.15505:     10.2220:      8.8368:      1.3852:      0.0263:    YES   
*:             71:O[C@@H]([C@H](Cc1ccccc1)NC(=O)[C@H]([C@@H]1CCS(=O)(=O)C1)NC(=O)c1ccc2c(n1)cccc2)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C                      :    57.61623:      7.4090:     10.0293:     -2.6203:      0.0215:    YES   
*:             74:CC([C@@H](C(=O)N[C@H]([C@@H](CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C)O)Cc1ccccc1)NC(=O)c1ccc2c(n1)cccc2)C                                    :    50.90859:      9.1550:      8.5646:      0.5904:      0.0184:    YES   
*:             81:O=C(O[C@H]1CCS(=O)(=O)[C@H]1C(C)C)N[C@H]([C@@H](CN1C[C@H]2CCCC[C@H]2C[C@@H]1C(=O)NC(C)(C)C)O)Cc1ccccc1                                         :    47.62413:      7.9590:      7.8474:      0.1116:      0.0161:    YES   
*:             83:O=C(O[C@@H]1CCS(=O)(=O)[C@@H]1C(C)C)N[C@H]([C@@H](CN1C[C@H]2CCCC[C@H]2C[C@@H]1C(=O)NC(C)(C)C)O)Cc1ccccc1                                       :    47.38385:      8.5230:      7.7949:      0.7281:      0.0153:    YES   
*:             86:CC[C@@H]1[C@@H](CCS1(=O)=O)OC(=O)N[C@H]([C@@H](CN1C[C@H]2CCCC[C@H]2C[C@@H]1C(=O)NC(C)(C)C)O)Cc1ccccc1                                          :    46.97473:      7.8830:      7.7055:      0.1775:      0.0166:    YES   
*:             90:O=C(O[C@H]1CCO[C@H]1C)N[C@H]([C@@H](CN1C[C@H]2CCCC[C@H]2C[C@@H]1C(=O)NC(C)(C)C)O)Cc1ccccc1                                                     :    42.81393:      7.2810:      6.7970:      0.4840:      0.0147:    YES   
*:             93:O=C(N[C@H]([C@@H](CN1C[C@H]2CCCC[C@H]2C[C@@H]1C(=O)NC(C)(C)C)O)Cc1ccccc1)O[C@H]1CCS(=O)(=O)C1                                                  :    45.51084:      7.1250:      7.3859:     -0.2609:      0.0159:    YES   
*:             98:Oc1cccc(c1)C[C@@H](C(=O)N[C@@H]1[C@H](O)Cc2c1cccc2)C[C@@H]([C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1)O                                                  :    49.99347:      9.6780:      8.3647:      1.3133:      0.0112:    YES   
*:            100:O=C(OC(C)(C)C)N[C@H]([C@H](C[C@H](C(=O)N[C@@H]1[C@H](O)Cc2c1cccc2)Cc1ccc(cc1)S(=O)(=O)C)O)Cc1ccccc1                                            :    57.86295:      9.7700:     10.0832:     -0.3132:      0.0164:    YES   
*:            117:O=C(OC(C)(C)C)N[C@H]([C@H](C[C@H](C(=O)N[C@@H]1[C@H](O)Cc2c1cccc2)C/C=C/c1ccc(cc1)O)O)Cc1ccccc1                                                :    56.22811:      9.7700:      9.7262:      0.0438:      0.0337:    YES   
*:            125:NC(=O)C[C@@H](C(=O)N[C@H]([C@@H](CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C)O)Cc1ccccc1)NC(=O)c1ccc2c(n1)cccc2                                  :    48.33864:      9.6380:      8.0034:      1.6346:      0.0177:    YES   
*:            127:O=C(OC(C)(C)C)N[C@H]([C@H](C[C@H](C(=O)NCc1ccccc1)Cc1ccccc1)O)Cc1ccccc1                                                                        :    44.97260:      6.9550:      7.2683:     -0.3133:      0.0126:    YES   
*:            128:CC[C@@H]([C@H](C(=O)NCc1nc2c([nH]1)cccc2)NC(=O)[C@@H](C[C@@H]([C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1)O)Cc1ccccc1)C                                   :    43.62461:     10.1550:      6.9740:      3.1810:      0.0163:    YES   
*:            133:CC(C[C@@H](C(=O)N[C@H](C(=O)N)Cc1ccccc1)NC(=O)[C@@H](C[C@@H]([C@@H](NC(=O)CC(C)(C)C)Cc1ccccc1)O)Cc1ccccc1)C                                    :    48.59755:      8.2220:      8.0599:      0.1621:      0.0097:    YES   
*:            137:CC(C[C@H](C(=O)N)NC(=O)[C@H](Cc1ccccc1)C[C@@H]([C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)O)C                                                             :    39.09439:      7.9210:      5.9847:      1.9363:      0.0093:    YES   
*:            149:O[C@@H](C[C@H](C(=O)N[C@H]1[C@H](O)Cc2c1cccc2)Cc1ccccc1)CN1CCN(C[C@H]1C(=O)NC(C)(C)C)Cc1cc2c(o1)cc([nH+]c2)C                                   :    53.31769:      9.7210:      9.0907:      0.6303:      0.0217:    YES   
*:            155:O[C@@H](C[C@H](C(=O)N[C@@H]1[C@H](O)Cc2c1cccc2)Cc1ccccc1)CN1CCN(C[C@H]1C(=O)NC(C)(C)C)Cc1cnc2c(c1)occ2                                         :    56.21040:      9.7700:      9.7223:      0.0477:      0.0214:    YES   
*:            160:CSc1ncccc1CN1CCN([C@@H](C1)C(=O)NC(C)(C)C)C[C@H](C[C@H](C(=O)N[C@H]1[C@H](O)Cc2c1cccc2)Cc1ccccc1)O                                             :    51.74456:      9.5850:      8.7471:      0.8379:      0.0149:    YES   
*:            172:O=C(OC(C)(C)C)N[C@H]([C@H](C[C@H](C(=O)N[C@]1(C)[C@H](O)Cc2c1cccc2)Cc1ccccc1)O)Cc1ccccc1                                                       :    46.21055:      6.6730:      7.5387:     -0.8657:      0.0177:    YES   
*:            180:O=C(OC(C)(C)C)N[C@H]([C@H](C[C@H](C(=O)N[C@@H]1[C@H](O)Cc2c1cccc2)C/C=C/c1ccccc1)O)Cc1ccccc1                                                   :    54.23332:      9.6380:      9.2906:      0.3474:      0.0335:    YES   
*:            185:O=C(OC(C)(C)C)N[C@H]([C@H](/C=C(\C(=O)N[C@@H]1[C@H](O)Cc2c1cccc2)/Cc1ccccc1)O)Cc1ccccc1                                                        :    52.13898:      8.8860:      8.8333:      0.0527:      0.0304:    YES   
*:            186:O=C(OC(C)(C)C)N[C@H]([C@@H](CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C)O)Cc1ccccc1                                                              :    38.45819:      5.5200:      5.8458:     -0.3258:      0.0135:    YES   
*:            193:O[C@@H](C[C@H](C(=O)N[C@H]1[C@H](O)Cc2c1cccc2)Cc1ccccc1)CN1CCC[C@H]1C(=O)NC(C)(C)C                                                             :    41.76100:      6.4600:      6.5670:     -0.1070:      0.0106:    YES   
*:            199:C=CC[C@@H](C(=O)N[C@@H]1[C@H](O)Cc2c1cccc2)C[C@@H]([C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1)O                                                          :    45.28190:      7.5610:      7.3359:      0.2251:      0.0138:    YES   
*:            201:O=C(OC(C)(C)C)N[C@H]([C@H](CN[C@@H](C(=O)N[C@@H]1[C@H](O)Cc2c1cccc2)Cc1ccccc1)O)Cc1ccccc1                                                      :    44.63448:      4.6310:      7.1945:     -2.5635:      0.0127:    YES   
*:            204:O=C(OC(C)(C)C)N[C@H]([C@H](C[C@H](C(=O)N[C@@H]1[C@H](O)Cc2c1cccc2)Cc1ccccc1)O)Cc1ccc(cc1)OCCN1CCOCC1                                           :    56.37605:      9.2600:      9.7585:     -0.4985:      0.0172:    YES   
*:            205:O=C(OC(C)(C)C)N[C@H]([C@H](C[C@H](C(=O)N[C@@H]1[C@H](O)Cc2c1cccc2)Cc1ccccc1)O)Cc1ccc(cc1)O                                                     :    51.16533:      9.4560:      8.6206:      0.8354:      0.0137:    YES   
*:            207:O=C(OC(C)(C)C)N[C@H]([C@H](C[C@H](C(=O)N[C@@H]1[C@H](O)Cc2c1cccc2)Cc1ccc(cc1)OCCN1CCS(=O)(=O)CC1)O)Cc1ccccc1                                   :    53.43200:     10.0970:      9.1156:      0.9814:      0.0177:    YES   
*:            209:O=C(OC(C)(C)C)N[C@H]([C@H](C[C@H](C(=O)N[C@@H]1[C@H](O)Cc2c1cccc2)Cc1ccc(cc1)OCCN1CCOCC1)O)Cc1ccc(cc1)OCCN1CCOCC1                              :    58.43473:      8.7210:     10.2081:     -1.4871:      1.0205:          No
*:            212:O=C(OC(C)(C)C)N[C@H]([C@H](C[C@H](C(=O)N[C@@H]1[C@H](O)Cc2c1cccc2)Cc1ccc(cc1)OCCCN1CCOCC1)O)Cc1ccccc1                                          :    57.03116:      8.6990:      9.9016:     -1.2026:      0.0175:    YES   
*:            213:O=C(OC(C)(C)C)N[C@H]([C@H](C[C@H](C(=O)N[C@@H]1[C@H](O)Cc2c1cccc2)Cc1ccc(cc1)OCc1ccccc1)O)Cc1ccccc1                                            :    57.73187:      9.7450:     10.0546:     -0.3096:      0.0152:    YES   
*:            214:O=C(OC(C)(C)C)N[C@H]([C@H](C[C@H](C(=O)N[C@@H]1[C@H](O)Cc2c1cccc2)Cc1ccc(cc1)OCC[NH+]1CCCCC1)O)Cc1ccccc1                                       :    57.30646:      8.7960:      9.9617:     -1.1657:      0.0161:    YES   
*:            224:O=C(N[C@H]([C@@H](CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C)O)Cc1ccccc1)O[C@@H]1CCS(=O)(=O)C1                                                  :    45.51084:      6.8540:      7.3859:     -0.5319:      0.0159:    YES   
*:            231:O[C@@H](C[C@H](C(=O)N[C@@H]1[C@H](O)COc2c1cccc2)Cc1cc2c(s1)ccnc2)CN1CC[N@@H+](C[C@H]1C(=O)NCC(F)(F)F)Cc1csc(n1)c1ccc(cc1)C(F)(F)F              :    58.63526:     10.1550:     10.2518:     -0.0968:      0.0274:    YES   
*:            235:O[C@@H](C[C@H](C(=O)N[C@@H]1[C@H](O)COc2c1cccc2)Cc1cc2c(s1)ccnc2)CN1CC[N@H+](C[C@H]1C(=O)NCC(F)(F)F)C(c1ncc(o1)c1ccc(cc1)Cl)(C)C               :    62.24285:     10.6990:     11.0396:     -0.3406:      0.0344:    YES   
*:            236:O[C@H](CN1CC[N@H+](C[C@H]1C(=O)NCC(F)(F)F)Cc1ccc(o1)c1ccc(cc1)Cl)C[C@H](C(=O)N[C@@H]1[C@H](O)COc2c1cccc2)Cc1nnc(o1)c1ccccc1                    :    61.97459:     10.7210:     10.9811:     -0.2601:      0.0322:    YES   
*:            241:COc1cncc(c1)c1cnc(o1)C([N@@H+]1CCN([C@@H](C1)C(=O)NCC(F)(F)F)C[C@H](C[C@H](C(=O)N[C@@H]1[C@H](O)COc2c1cccc2)Cc1nnc(o1)C)O)(C)C                 :    57.17515:      9.3980:      9.9330:     -0.5350:      0.0288:    YES   
*:            249:O[C@@H](C[C@H](C(=O)N[C@@H]1[C@H](O)COc2c1cccc2)Cc1cc[nH+]cc1)CN1CCN(C[C@H]1C(=O)NCC(F)(F)F)Cc1cc2c(s1)scc2                                    :    55.58854:     10.1550:      9.5865:      0.5685:      0.0225:    YES   
*:            250:O[C@@H](C[C@H](C(=O)N[C@@H]1[C@H](O)COc2c1cccc2)Cc1cc[nH+]cc1)CN1CCN(C[C@H]1C(=O)NCC(F)(F)F)Cc1cc2c(o1)cccc2                                   :    55.08923:     10.0000:      9.4775:      0.5225:      0.0238:    YES   
*:            252:O[C@@H](C[C@H](C(=O)N[C@@H]1[C@H](O)COc2c1cccc2)Cc1cc[nH+]cc1)CN1CC[N@H+](C[C@H]1C(=O)NCC(F)(F)F)Cc1ccc(o1)c1ccccc1                            :    53.17124:     10.3980:      9.0587:      1.3393:      0.0223:    YES   
*:            253:CC[C@@H]([C@H](C(=O)NCc1nc2c([nH]1)cccc2)NC(=O)[C@@H](C[C@@H]([C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1)O)C/C=C/c1ccccc1)C                              :    47.92611:     10.5230:      7.9133:      2.6097:      0.0366:    YES   
*:            254:O[C@@H](C[C@H](C(=O)N[C@@H]1[C@H](O)COc2c1cccc2)Cc1cccnc1)CN1CCN(C[C@H]1C(=O)NCC(F)(F)F)Cc1cc2c(o1)cccc2                                       :    56.53783:     10.3980:      9.7938:      0.6042:      0.0216:    YES   
*:            256:O[C@H](CN1CCN(C[C@H]1C(=O)NCC(F)(F)F)Cc1ccn(c1)c1cccc(c1)Cl)C[C@H](C(=O)N[C@@H]1[C@H](O)COc2c1cccc2)Cc1cccnc1                                  :    60.90907:     10.3010:     10.7484:     -0.4474:      0.0270:    YES   
*:            264:O[C@@H](C[C@H](C(=O)N[C@@H]1[C@H](O)COc2c1cccc2)Cc1cccnc1)CN1CCN(C[C@H]1C(=O)NCC(F)(F)F)Cc1ccn(c1)c1ccc(c(c1)Cl)Cl                             :    61.98317:     10.6990:     10.9829:     -0.2839:      0.0321:    YES   
*:            269:O[C@@H](C[C@H](C(=O)N[C@@H]1[C@H](O)COc2c1cccc2)Cc1cccnc1)CN1CCN(C[C@H]1C(=O)NCC(F)(F)F)Cc1ccn(c1)c1ccccc1C(F)(F)F                             :    60.65927:      8.8790:     10.6938:     -1.8148:      0.0210:    YES   
*:            272:O[C@@H](C[C@H](C(=O)N[C@@H]1[C@H](O)COc2c1cccc2)Cc1cccnc1)CN1CCN(C[C@H]1C(=O)NCC(F)(F)F)Cc1ccn(c1)c1ccc(cc1)C                                  :    58.17191:     10.2220:     10.1507:      0.0713:      0.0200:    YES   
*:            277:O[C@H](CN1CC[N@H+](C[C@H]1C(=O)NCC(F)(F)F)Cc1ccc(o1)c1ccncc1)C[C@H](C(=O)N[C@@H]1[C@H](O)COc2c1cccc2)Cc1ccccc1                                 :    54.73998:     10.0970:      9.4012:      0.6958:      0.0205:    YES   
*:            278:O[C@H](CN1CC[N@H+](C[C@H]1C(=O)NCC(F)(F)F)Cc1ccc(o1)c1cccnc1)C[C@H](C(=O)N[C@@H]1[C@H](O)COc2c1cccc2)Cc1ccccc1                                 :    54.73998:     10.5230:      9.4012:      1.1218:      0.0205:    YES   
*:            279:O[C@H](CN1CC[N@@H+](C[C@H]1C(=O)NCC(F)(F)F)C(c1ccc(o1)c1ccncc1)(C)C)C[C@H](C(=O)N[C@@H]1[C@H](O)COc2c1cccc2)Cc1ccccc1                          :    54.67191:     10.3010:      9.3864:      0.9146:      0.0212:    YES   
*:            280:O[C@@H](C[C@H](C(=O)N[C@@H]1[C@H](O)COc2c1cccc2)Cc1ccccc1)CN1CCN(C[C@H]1C(=O)NCC(F)(F)F)Cc1ncc(o1)c1ccccn1                                     :    56.09366:      9.8860:      9.6968:      0.1892:      0.0215:    YES   
*:            283:O[C@@H](C[C@H](C(=O)N[C@@H]1[C@H](O)COc2c1cccc2)Cc1ccccc1)CN1CC[N@H+](C[C@H]1C(=O)NCC(C(F)(F)F)(F)F)C(c1cc2c(o1)ccnc2)(C)C                     :    54.79481:      9.8540:      9.4132:      0.4408:      0.0241:    YES   
*:            286:O[C@@H](C[C@H](C(=O)N[C@@H]1[C@H](O)COc2c1cccc2)Cc1ccccc1)CN1CC[N@H+](C[C@H]1C(=O)NCC(F)(F)F)C(c1cc2c(o1)ccnc2)(C)C                            :    53.73544:     10.1550:      9.1819:      0.9731:      0.0230:    YES   
*:            290:O[C@H](CN1CCN(C[C@H]1C(=O)NC(C)(C)C)Cc1cn(c2c1cccc2)C)C[C@H](C(=O)N[C@@H]1[C@H](O)Cc2c1cccc2)Cc1ccccc1                                         :    55.71552:      8.1740:      9.6143:     -1.4403:      0.0161:    YES   
*:            296:O[C@@H](C[C@H](C(=O)N[C@H]1[C@H](O)Cc2c1cccc2)Cc1ccccc1)C[N@@H+]1CCN(C[C@H]1C(=O)NC(C)(C)C)Cc1nc2c(o1)cccc2                                    :    49.22494:      8.9210:      8.1969:      0.7241:      0.0194:    YES   
*:            303:O=C(O[C@@H]1CCS(=O)(=O)[C@@H]1C(C)C)N[C@H]([C@@H](CN1CCN(C[C@H]1C(=O)NC(C)(C)C)C1Cc2c(C1)cccc2)O)Cc1ccccc1                                     :    52.25014:      8.2760:      8.8575:     -0.5815:      0.0159:    YES   
*:            308:O=C(O[C@@H]1CCS(=O)(=O)[C@@H]1C(C)C)N[C@H]([C@@H](CN1CC[N@H+](C[C@H]1C(=O)NC(C)(C)C)C1CCCCC1)O)Cc1ccccc1                                       :    46.97444:      7.8730:      7.7055:      0.1675:      0.0154:    YES   
*:            317:O[C@H](C(=O)N1CSC([C@H]1C(=O)NCc1c(F)cccc1F)(C)C)C[C@H](C(=O)N[C@@H]1[C@H](O)COc2c1cccc2)Cc1ccccc1                                             :    56.69231:      9.6200:      9.8276:     -0.2076:      0.0198:    YES   
*:            321:O[C@H](C(=O)N1CSC([C@H]1C(=O)NCc1c(C)ccnc1C)(C)C)C[C@H](C(=O)N[C@@H]1[C@H](O)COc2c1cccc2)Cc1ccccc1                                             :    55.98950:      9.7960:      9.6741:      0.1219:      0.0163:    YES   
*:            331:O[C@@H](C[C@H](C(=O)N[C@@H]1[C@H](O)COc2c1cccc2)Cc1ccccc1)CN1CC[N@H+](C[C@H]1C(=O)NCc1ccccc1)C(c1cc2c(o1)ccnc2)(C)C                            :    56.73876:      8.6600:      9.8377:     -1.1777:      0.0222:    YES   
*:            336:O[C@@H](C[C@H](C(=O)N[C@@H]1[C@H](O)COc2c1cccc2)Cc1ccccc1)CN1CC[N@@H+](C[C@H]1C(=O)NCc1cccs1)C(c1cc2c(o1)ccnc2)(C)C                            :    55.51785:      9.1870:      9.5711:     -0.3841:      0.0229:    YES   
*:            337:O[C@@H](C[C@H](C(=O)N[C@@H]1[C@H](O)COc2c1cccc2)Cc1ccccc1)CN1CC[N@@H+](C[C@H]1C(=O)NCC(C)C)C(c1cc2c(o1)ccnc2)(C)C                              :    52.12574:      9.3980:      8.8304:      0.5676:      0.0217:    YES   
*:            339:CCNC(=O)[C@@H]1C[N@@H+](CCN1C[C@H](C[C@H](C(=O)N[C@@H]1[C@H](O)COc2c1cccc2)Cc1ccccc1)O)C(c1cc2c(o1)ccnc2)(C)C                                  :    51.27421:      9.2150:      8.6444:      0.5706:      0.0217:    YES   
*:            346:O[C@@H](C[C@H](C(=O)N[C@@H]1[C@H](O)Cc2c1cccc2)Cc1ccccc1)CN1CCN(C[C@H]1C(=O)NC(C)(C)C)Cc1ccc(c(c1)Cl)Cl                                        :    53.24486:      8.9590:      9.0747:     -0.1157:      0.0241:    YES   
*:            349:[C@@]1(C(=O)[C-](C(=O)O1)CCc1ccccc1)(C(=O)NC(C)(C)C)CCc1ccccc1                                                                                 :    33.85907:      5.5230:      4.8415:      0.6815:      0.0243:    YES   
*:            351:[C@]1(C(=O)[C-](C(=O)O1)Cc1ccccc1)(C(=O)NC(C)(C)C)CCc1ccccc1                                                                                   :    34.41899:      4.9590:      4.9638:     -0.0048:      0.0225:    YES   
*:            354:[C@@]1(C(=O)[C-](C(=O)O1)[C@H](c1ccccc1)C)(C(=O)NCCc1ccc(Cl)cc1)C(C)C                                                                          :    36.61218:      4.5090:      5.4427:     -0.9337:      0.0325:    YES   
*:            355:[C@@]1(C(=O)[C-](C(=O)O1)N(C(=O)OC(C)(C)C)C)(C(=O)NC(C)(C)C)CCc1ccccc1                                                                         :    35.44683:      4.3280:      5.1882:     -0.8602:      0.0185:    YES   
*:            357:[C@]1(C(=O)[C-](C(=O)O1)[C@@H](c1ccccc1)C)(C(=O)NC(C)(C)C)C                                                                                    :    29.56610:      3.9790:      3.9040:      0.0750:      0.0216:    YES   
*:            358:[C@@]1(C(=O)[C-](C(=O)O1)[C@H](CCC=C(C)C)C)(C(=O)NC(C)(C)C)C                                                                                   :    25.80319:      3.8210:      3.0823:      0.7387:      0.0272:    YES   
*:            359:[C@@]1(C(=O)[C-](C(=O)O1)N(C(=O)OC(C)(C)C)C)(C(=O)NC[C@@H]1OCCC1)CCc1ccccc1                                                                    :    43.58365:      3.7140:      6.9650:     -3.2510:      0.0218:    YES   
*:            362:N1C(=O)[C@@H](NC(=O)[C@@H]([C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C)Cc2ccc(cc2)O)C(C)C)Cc2ccccc2)O)Cc2ccc(OCCCNC(=O)[C@H]1C(C)C)cc2            :    41.93138:      8.2220:      6.6042:      1.6178:      2.0156:          No
*:            363:N1C(=O)[C@@H](NC(=O)[C@@H]([C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C)Cc2ccccc2)C(C)C)Cc2ccccc2)O)Cc2ccc(OCCCNC(=O)[C@H]1C(C)C)cc2               :    43.29620:      8.1550:      6.9023:      1.2527:      1.0153:          No
*:            364:N1C(=O)[C@@H](NC(=O)[C@@H]([C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc2c[nH]c3c2cccc3)NC(=O)C)C(C)C)Cc2ccccc2)O)Cc2ccc(OCCCNC(=O)[C@H]1C(C)C)cc2        :    45.03564:      8.0000:      7.2821:      0.7179:      2.0192:          No
*:            377:N([C@H]1c2c(OC[C@@H]1O)cccc2)C(=O)[C@@H](C[C@@H]([C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1)O)Cc1ccccc1                                                  :    52.99293:      9.7450:      9.0197:      0.7253:      0.0115:    YES   
*:            381:C(OC(=O)N[C@H]([C@H](C[C@H](C(=O)N[C@H]1c2c(cccc2)C[C@@H]1O)Cc1ccccc1)O)Cc1ccccc1)(C)(C)C                                                      :    51.36386:      9.6020:      8.6640:      0.9380:      0.0127:    YES   
*:            383:C(OC(=O)N[C@H]([C@H](C[C@H](C(=O)N[C@H]1c2c(cccc2)C[C@@H]1O)Cc1ccc(cc1)C(F)(F)F)O)Cc1ccccc1)(C)(C)C                                            :    53.23585:      9.5850:      9.0728:      0.5122:      0.0150:    YES   
*:            388:C(OC(=O)N[C@H]([C@H](C[C@H](C(=O)N[C@H]1c2c(cccc2)C[C@@H]1O)Cc1c(c(c(c(c1F)F)F)F)F)O)Cc1ccccc1)(C)(C)C                                         :    57.76652:      9.2220:     10.0621:     -0.8401:      0.0219:    YES   
*:            389:N([C@H]1c2c(CC[C@@H]1O)cccc2)C(=O)[C@@H](C[C@@H]([C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1)O)Cc1ccccc1                                                  :    51.37842:      9.1610:      8.6672:      0.4938:      0.0116:    YES   
*:            395:N([C@H]1c2c(C[C@@H]1O)cccc2)C(=O)[C@@](C[C@@H]([C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1)O)(Cc1ccccc1)C                                                 :    45.97040:      8.1080:      7.4862:      0.6218:      0.0172:    YES   
*:            400:N1([C@H](C(=O)NC(C)(C)C)C[C@H]2[C@@H](C1)CCCC2)C[C@H](C[C@H](C(=O)N[C@@H](C(=O)Nc1nc2c(cc1)cccc2)C(C)C)Cc1ccccc1)O                             :    49.20667:      7.2840:      8.1929:     -0.9089:      0.0181:    YES   
*:            402:[C@H]([C@H](C[C@H](C(=O)NCc1ccccc1)Cc1ccccc1)O)(Cc1ccccc1)NC(=O)OC(C)(C)C                                                                      :    44.43693:      6.9390:      7.1514:     -0.2124:      0.0105:    YES   
*:            404:C(=O)(N[C@@H](c1ccccc1)C)[C@@H](C[C@@H]([C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1)O)Cc1ccccc1                                                           :    46.37092:      6.8390:      7.5737:     -0.7347:      0.0094:    YES   
*:            407:[C@H]1(c2c(C[C@@H]1O)cccc2)NC(=O)C[C@@H]([C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1)O                                                                    :    41.82808:      6.2500:      6.5817:     -0.3317:      0.0108:    YES   
*:            417:[N+](=O)(c1ccc(C[C@H](C(=O)N[C@H]2c3c(C[C@H]2O)cccc3)C[C@@H]([C@H](NC(=O)OC(C)(C)C)Cc2ccccc2)O)cc1)[O-]                                        :    55.78886:      9.5690:      9.6303:     -0.0613:      2.0184:          No
*:            418:N([C@@H]1c2c(C[C@H]1O)cccc2)C(=O)[C@@H](C[C@@H]([C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1)O)Cc1ccc(N)cc1                                                :    47.38754:      9.5090:      7.7957:      1.7133:      0.0117:    YES   
*:            424:N(C(=O)[C@@H](C[C@@H]([C@H](NC(=O)OC(C)(C)C)Cc1ccccc1)O)Cc1ccccc1)[C@H](C(=O)[O-])C(C)C                                                        :    44.79811:      6.7900:      7.2302:     -0.4402:      0.0126:    YES   
*:            427:N1(C(=O)[C@](C[C@@H]([C@@H](NC(=O)OC(C)(C)C)Cc2ccccc2)O)(Cc2ccccc2)CCC1)[C@H]1[C@H](Cc2c1cccc2)O                                               :    46.30520:      5.9000:      7.5593:     -1.6593:      0.0215:    YES   
*:            428:[C@H]1(c2c(C[C@H]1O)cccc2)NC(=O)CC[C@@H]([C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1)O                                                                    :    42.60333:      5.5300:      6.7510:     -1.2210:      0.0115:    YES   
*:            429:N([C@@H]1c2c(C[C@@H]1O)cccc2)C(=O)[C@@H](C[C@@H]([C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1)O)Cc1ccc(cc1)O                                               :    51.83668:      9.7960:      8.7672:      1.0288:      0.0114:    YES   
*:            433:N([C@@H]1c2c(C[C@@H]1O)cccc2)C(=O)[C@@H](C[C@@H]([C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1)O)CSc1ccccc1                                                 :    52.51129:      9.6020:      8.9146:      0.6874:      0.0120:    YES   
*:            438:N([C@@H]1c2c(C[C@@H]1O)cccc2)C(=O)[C@@H](C[C@@H]([C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1)O)Cc1ccc(N)cc1                                               :    47.26740:      9.5090:      7.7695:      1.7395:      0.0113:    YES   
*:            446:N([C@@H]1c2c(C[C@@H]1O)cccc2)C(=O)[C@@H](C[C@@H]([C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1)O)CC=C                                                       :    46.48788:      7.5690:      7.5992:     -0.0302:      0.0150:    YES   
*:            449:C(=O)(N[C@H]1[C@H](O)CCCC1)[C@@H](C[C@@H]([C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1)O)Cc1ccccc1                                                         :    45.27077:      6.9140:      7.3335:     -0.4195:      0.0100:    YES   

The number of outliers is 5
