This file contains experimental and calculated values of the endpoint for visible sets



SMILES is used in the model

Data from SMILES-file (#TrainingSet.txt)
Threshold=1
The number of active SMILES attributes (ASA) =24

Index of ideality of correlation (IIC) has been involved
for the Monte Carlo optimization, IIC-weight = 0.3000)
IIC style is 0

Correlation Intensity Index (CII) has been involved
for the Monte Carlo optimization, CII-weight = 0.3000)
CII style is 0

CORRELATION BALANCE is used

Sk are used




IMPORTANT: In the case of classic scheme W%=N101/Nall, otherwise W%=N111/Nall
Percent of ASA with presence in all sets (W%) =92

Defect of Split = 1.2026

Intercept (c0) and slope (c1) calculated for each set individually:
Training set   : c0=   0.24059 c1=   0.19351
InvTraining set: c0=   0.24664 c1=   0.20579
Calibration set: c0=   0.18257 c1=   0.17186

Slope and intesept calculated with training set give the model:

Endpoint =   0.2405924 ( 0.0098312) +    0.1935056 ( 0.0044004) * DCW(1,15)

Statistical characteristics of the model:

N is the number of compounds in the set;
R is correlation coefficient;
Q is cross-validated correlation coefficient;
CCC is concordance correlation coefficient;
IIC is index of ideality of correlation;
CII is correlation intensity index;
s is standard error of estimation;
MAE is mean absolute error;
F is Fischer F-ratio

Blk is the number of SMILES attributes in given SMILES, which are blocked
All is the number of all SMILES attributes in given SMILES string

Y-randomization: 1000 permutations for each average
The randomized correlation coefficients are not constants,
but they have some range, as rule, about 0.03. 

                                 :ActivTRN:Pass TRN:  CLB  
                                 :      59:      57:      56
                                 :  0.4012:  0.3177:  0.7350
                                1:  0.0162:  0.0313:  0.0164
                                2:  0.0000:  0.0335:  0.0000
                                3:  0.0253:  0.0102:  0.0579
                                4:  0.0174:  0.0035:  0.0106
                                5:  0.0090:  0.0035:  0.0020
                                6:  0.0152:  0.0021:  0.0046
                                7:  0.0679:  0.0026:  0.0393
                                8:  0.0234:  0.0228:  0.0001
                                9:  0.0029:  0.0031:  0.0232
                               10:  0.0383:  0.0030:  0.0117
Rr2, i.e. average randomized R   :  0.0216:  0.0116:  0.0166
   CRp2=R*sqrt(R2-Rr2) [1]       :  0.3903:  0.3118:  0.7267:

 CRp2 should be greater 0.5 [1]

REFERENCE for Y-scrambling
[1] P.K. Ojha, K. Roy, Comparative QSARs for antimalarial endochins:
    Importance of descriptor-thinning and noise reduction prior to
     feature selection, Chemometr. Intell. Lab. 109 (2011) 146-161

External validation characteristics for the model taken from
REFERNCES
[1] Golbraikh A., Tropsha A. J.Mol.Graph.Model. 20(2002)269; // R02, k,kk
[2] Roy P.P., Roy K. Chem. Biol. Drug Des. 73(2009) 442; // Rm2
[3] PK Ojha,I Mitra, RN Das,K Roy,Chemometr Intell Lab 107(2011)194-205
    // Average of Rm2 and absolute difference Rm2(x,y)-Rm2(y,x)
    // x,y are experimental and predicted values of endpoint
[4] I-Kuei Lin, L. A concordance correlation coefficient to
    evaluate reproducibility (1989) Biometrics, 45 (1), 255-268.
[5] Toropova, A.P.,Toropov, A.A. The index of ideality of correlation:
    A criterion of predictability of QSAR models for skin permeability?
    (2017) Science of the Total Environment, 586, 466-472.

The range of endpoint:
Min= -1.9 Max=  1.4 Middle= -0.3

n           =      56
r2          =    0.7350
r02         =    0.7341
rr02        =    0.7300
(r2-r02)/r2 =    0.0000 should be < 0.1 [1]
(r2-rr02)/r2=    0.0000 should be < 0.1 [1]
k           =    0.8227 should be 0.85 <  k < 1.15 [1]
kk          =    0.8965 should be 0.85 < kk < 1.15 [1]
Rm2(test)   =    0.7128 should be > 0.5 [2]

n           =      56
r2          =    0.7350
r02         =    0.7300
rr02        =    0.7341
(r2-r02)/r2 =    0.0000 should be < 0.1 [1]
(r2-rr02)/r2=    0.0000 should be < 0.1 [1]
k           =    0.8965 should be 0.85 <  k < 1.15 [1]
kk          =    0.8227 should be 0.85 < kk < 1.15 [1]
R*m2(test)  =    0.6830 should be > 0.5 [2]

Average Rm2 = 0.6979 should be larger 0.5 [3]
Delta Rm2 = 0.0298 should be lower 0.2 [3]
$$$
        :  n :  R2   :  CCC  :  IIC  :  CII  :  Q2   : 5-fold:  Q2F1 :  Q2F2 :  Q2F3 : <Rm2> :  RMSE  :    MAE :  F     
ActivTRN:  59: 0.4012: 0.5727: 0.6123: 0.7574: 0.3566: 0.3647:       :       :       :       :   0.529:   0.475:       38
Pass TRN:  57: 0.3177: 0.4663: 0.4539: 0.7240: 0.2768: 0.2601:       :       :       :       :   0.684:   0.584:       26
Calib   :  56: 0.7350: 0.8552: 0.8557: 0.8268: 0.7157: 0.7125: 0.7232: 0.7199: 0.9055: 0.6979:   0.233:   0.179:      150

Training set is indicated by    +;
Invisisble training set is indicated by -;
Calibration set is indicated by #

B a l a n c e   o f   c o r r e l a t i o n s :
    Active training set - Passive training set - Calibration set

DefectSMILES should be less than value of [ 2 x Average Defect SMILES ] =       0.1010
 :SMILES                                                                     :   DCW(1,15):        Expr:        Calc:   Expr-Calc:DefectSMILES: Dom.Applic.: Blk/All : ID 
+:CCCO                                                                       :    -0.01427:     -0.1450:      0.2378:     -0.3828:      0.0021: OK         :        0: 2
+:ClCCCl                                                                     :     0.91273:     -0.1400:      0.4172:     -0.5572:      0.0321: OK         :        0: 4
+:S(C(N)=N)C                                                                 :    -2.74536:     -0.6020:     -0.2906:     -0.3114:      0.0123: OK         :        0: 7
+:O(C(c1ccccc1)c1ccccc1)CCN(C)C                                              :    -0.21701:      1.2600:      0.1986:      1.0614:      0.0371: OK         :        0: 10
+:O(C(=O)C)CCC(C)C                                                           :    -1.75441:      0.5540:     -0.0989:      0.6529:      0.0102: OK         :        0: 18
+:O=C1NC(=O)NC(=O)C1(CCC)CC                                                  :    -3.14588:      0.0860:     -0.3682:      0.4542:      0.0251: OK         :        0: 19
+:O(C(C)(C)C)C                                                               :    -1.05598:      0.3600:      0.0363:      0.3237:      0.0056: OK         :        0: 20
+:O(C(=O)C)CCCCC                                                             :    -1.24677:      0.4000:     -0.0007:      0.4007:      0.0092: OK         :        0: 21
+:Clc1cc2NC(=O)N(c2cc1)C1CCN(CC1)CCCN1c2c(NC1=O)cccc2                        :    -1.60106:     -0.8500:     -0.0692:     -0.7808:      0.0835: OK         :        0: 26
+:O(C(C)(c1ccccc1)c1ncccc1)CCN(C)C                                           :    -1.51276:      0.6400:     -0.0521:      0.6921:      0.0482: OK         :        0: 31
+:S(Cc1ncccc1)CCNc1[nH]cc(Cc2ccccc2)c1[N+](=O)[O-]                           :    -4.87022:     -0.1200:     -0.7018:      0.5818:      0.1179: Outlier    :        0: 34
+:s1ccnc1CCN                                                                 :    -1.30891:     -0.4200:     -0.0127:     -0.4073:      0.0315: OK         :        0: 37
+:CCC(C)CC                                                                   :     0.93598:      1.0100:      0.4217:      0.5883:      0.0023: OK         :        0: 41
+:Cl\C=C/Cl                                                                  :    -0.60469:     -0.1300:      0.1236:     -0.2536:      1.0586: Outlier    :        0: 51
+:Clc1ccc(cc1)C(=O)n1c2c(cc(OC)cc2)c(CC(O)=O)c1C                             :    -4.94888:     -1.2600:     -0.7170:     -0.5430:      0.0851: OK         :        0: 52
+:ClC(Cl)(Cl)CCl                                                             :     0.32898:      0.3300:      0.3043:      0.0257:      0.0659: OK         :        0: 54
+:O=C(NCCCOC1=CC=CC(=C1)CN2CCCCC2)C3=CC=CC=C3                                :     0.49038:     -0.2400:      0.3355:     -0.5755:      0.0567: OK         :        0: 61
+:OC(=O)c1ccc(cc1)-c1ccccc1                                                  :    -2.26825:     -1.2600:     -0.1983:     -1.0617:      0.0462: OK         :        0: 64
+:n1ccccc1CCN(C)C                                                            :    -0.38491:     -0.0600:      0.1661:     -0.2261:      0.0282: OK         :        0: 66
+:Brc1cc(C)c(nc1)CCCCNC=1NC(=O)C(=CN=1)Cc1ccc(nc1)C                          :    -4.24117:     -1.8800:     -0.5801:     -1.2999:      0.0905: OK         :        0: 75
+:CCO                                                                        :    -0.25487:     -0.1600:      0.1913:     -0.3513:      0.0019: OK         :        0: 76
+:CC(C)O                                                                     :    -0.52191:     -0.1500:      0.1396:     -0.2896:      0.0032: OK         :        0: 77
+:ClCCl                                                                      :     0.67213:     -0.2840:      0.3707:     -0.6547:      0.0319: OK         :        0: 81
+:CCCC(C)C                                                                   :     0.93598:      0.9700:      0.4217:      0.5483:      0.0023: OK         :        0: 85
+:ClC(Cl)C                                                                   :     0.40509:     -0.2800:      0.3190:     -0.5990:      0.0332: OK         :        0: 90
+:O=C1NC(=O)NC(=O)C1(CCCCCC)CC                                               :    -2.42407:      0.3640:     -0.2285:      0.5925:      0.0257: OK         :        0: 97
+:CCCC(C)CC                                                                  :     1.17658:      0.9000:      0.4683:      0.4317:      0.0025: OK         :        0: 100
+:CCC(C)(C)C                                                                 :     0.42834:      1.0390:      0.3235:      0.7155:      0.0033: OK         :        0: 110
+:Ic1ccc(cc1CN1CCCCC1)CN1CCCCC1                                              :     6.00700:      0.9800:      1.4030:     -0.4230:      0.0452: OK         :        0: 112
+:IC=CCN1CCC(CC1)COc1ccc(cc1)C#N                                             :     3.00163:      1.1320:      0.8214:      0.3106:      0.0552: OK         :        0: 114
+:O1C=C(C(=O)c2c1cc(O)cc2)c1ccc(O)cc1                                        :    -3.59066:     -0.1500:     -0.4542:      0.3042:      0.0517: OK         :        0: 118
+:O=C1NC(=O)NC(=O)C1(CCCCCCCC)CC                                             :    -1.94286:      0.2410:     -0.1354:      0.3764:      0.0261: OK         :        0: 121
+:C                                                                          :     0.24060:      0.0350:      0.2872:     -0.2522:      0.0002: OK         :        0: 123
+:Clc1ccccc1-c1nc(cc2c1cccc2)C(=O)N(C(CC)C)C                                 :    -2.38357:      0.4800:     -0.2206:      0.7006:      0.0874: OK         :        0: 133
+:CCC#CC(C)C1(C(=O)NC(=O)N(C1=O)C)CC=C                                       :    -3.56626:     -0.0600:     -0.4495:      0.3895:      0.0408: OK         :        0: 138
+:CCC1=CC=CC=C1                                                              :     1.26648:      0.2290:      0.4857:     -0.2567:      0.0144: OK         :        0: 139
+:CC(C)NCC(COC1=CC=CC2=CC=CC=C21)O                                           :    -0.39450:      0.6400:      0.1643:      0.4757:      0.0335: OK         :        0: 143
+:Fc1ccc(cc1)C(=O)CCCN1CCC2(N(CN(C)C2=O)c2ccccc2)CC1                         :    -0.68187:      0.4600:      0.1086:      0.3514:      0.0702: OK         :        0: 157
+:s1cc(nc1N=C(N)N)-c1cc(N)ccc1                                               :    -5.12650:     -1.1500:     -0.7514:     -0.3986:      0.0646: OK         :        0: 158
+:CN(C)CCN(CC1=CC=C(C=C1)OC)C2=CC=CC=N2                                      :    -1.29082:      0.4930:     -0.0092:      0.5022:      0.0388: OK         :        0: 164
+:O=C1N(C)C(=O)N(C2=NC=NC12)C                                                :    -4.00673:     -0.2990:     -0.5347:      0.2357:      0.0343: OK         :        0: 165
+:S=C1NC(=O)C(C(CCC)C)(CC)C(=O)N1                                            :    -3.78979:     -0.1420:     -0.4928:      0.3508:      0.0303: OK         :        0: 167
+:O=C1N(C)C(CC1)c1cccnc1                                                     :    -1.15926:     -0.3480:      0.0163:     -0.3643:      0.0383: OK         :        0: 171
+:O(CCCNc1ncccc1)c1cc(ccc1)CN1CCCCC1                                         :     0.43575:      0.6900:      0.3249:      0.3651:      0.0529: OK         :        0: 175
+:CN(C)CC1=CC=C(CSCCNC2=NC=C(CC3=CN=C(C)C=C3)C(=O)N2)O1                      :    -3.94533:     -1.0600:     -0.5229:     -0.5371:      0.0709: OK         :        0: 177
+:ClC(Cl)CCl                                                                 :     0.62086:     -0.1000:      0.3607:     -0.4607:      0.0490: OK         :        0: 179
+:O(C(=O)c1ccc(N)cc1)CCCC                                                    :    -2.04659:      0.4200:     -0.1554:      0.5754:      0.0263: OK         :        0: 181
+:ClC=C(F)F                                                                  :     1.56959:     -0.0200:      0.5443:     -0.5643:      0.0374: OK         :        0: 184
+:OC(C(O)C(O)CO)C(O)CO                                                       :    -5.00342:     -1.6000:     -0.7276:     -0.8724:      0.0144: OK         :        0: 185
+:CN1C=NC2=C1C(=O)N(C(=O)N2C)C                                               :    -3.76612:     -0.0330:     -0.4882:      0.4552:      0.0345: OK         :        0: 190
+:O(C)c1cc(ccc1OC)C(C(C)C)(CCCN(CCc1cc(OC)c(OC)cc1)C)C#N                     :    -3.18288:     -0.6400:     -0.3753:     -0.2647:      0.0603: OK         :        0: 191
+:O(CCCO)c1cc(ccc1)CN1CCCCC1                                                 :     0.53935:     -0.0200:      0.3450:     -0.3650:      0.0281: OK         :        0: 193
+:[nH]1nc(nc1N)-c1cc(ncc1)N(C)C                                              :    -5.56497:     -1.1700:     -0.8363:     -0.3337:      0.0886: OK         :        0: 194
+:O(c1cc(ccc1OC)C1CC(=O)NC1)C1CCCC1                                          :    -0.23499:      0.6100:      0.1951:      0.4149:      0.0382: OK         :        0: 196
+:CN1CN(C2=CC=CC=C2)C3(CCN(CCCC(=O)C4=CSC(=C4)I)CC3)C1=O                     :    -0.89997:     -0.2500:      0.0664:     -0.3164:      0.1060: Outlier    :        0: 201
+:FCCC2=CC(N)=C(C=C2)SC1=CC=CC=C1N(C)C                                       :    -0.26845:      0.5480:      0.1886:      0.3594:      0.0486: OK         :        0: 209
+:Clc1cc(OC2CCN(CC2)CCC2N(S(=O)(=O)c3cc4[nH]ccc4cc3)CCC2)ccc1                :    -4.69035:     -0.0460:     -0.6670:      0.6210:      0.1395: Outlier    :        0: 213
+:C(CNC1=NCCS1)COC1=CC(CN2CCCCC2)=CC=C1                                      :     0.17094:      0.4400:      0.2737:      0.1663:      0.0416: OK         :        0: 220
+:IC1=CC(C(CCCN4CCC2(CC4)C(N(CN2C3=CC=CC=C3)C)=O)=O)=CS1                     :    -0.89997:     -0.2540:      0.0664:     -0.3204:      0.1060: Outlier    :        0: 228
-:O(C(=O)c1ccc(N)cc1)CCC                                                     :    -2.28719:      0.5500:     -0.2020:      0.7520:      0.0261: OK         :        0: 1
-:CC1(C(=O)NC(=O)N(C1=O)C)C2=CCCCC2                                          :    -3.12562:      0.0820:     -0.3642:      0.4462:      0.0350: OK         :        0: 9
-:CC(C)(C)NCC(C1=CC(=C(C=C1)O)CO)O                                           :    -2.73784:     -1.1650:     -0.2892:     -0.8758:      0.0265: OK         :        0: 11
-:C(Cl)(Cl)Cl                                                                :    -0.12738:      0.2520:      0.2159:      0.0361:      0.0499: OK         :        0: 23
-:CN1C=NC2=C1C(=O)N(C(=O)N2)C                                                :    -4.00673:      0.0600:     -0.5347:      0.5947:      0.0343: OK         :        0: 25
-:s1cc(nc1NC(N)=N)C                                                          :    -3.68955:     -0.0400:     -0.4734:      0.4334:      0.0391: OK         :        0: 32
-:Oc1c2NC(=O)Cc2c(cc1)CCN(CCC)CCC                                            :    -1.05483:     -0.4300:      0.0365:     -0.4665:      0.0343: OK         :        0: 39
-:OC(COCF)C[N]1C=CN=C1[N+]([O-])=O                                           :    -3.13087:     -0.0100:     -0.3652:      0.3552:      0.0648: OK         :        0: 40
-:CCC1(C(=O)NC(=O)NC1=O)CCC(C)C                                              :    -3.17231:      0.0400:     -0.3733:      0.4133:      0.0265: OK         :        0: 43
-:C=COCC(F)(F)F                                                              :     1.50322:      0.1300:      0.5315:     -0.4015:      0.0332: OK         :        0: 44
-:CC1CCCC1                                                                   :     2.11595:      0.9300:      0.6500:      0.2800:      0.0059: OK         :        0: 49
-:CCCC(C)C1(C(=O)NC(=O)NC1=O)CC                                              :    -3.17231:      0.1250:     -0.3733:      0.4983:      0.0265: OK         :        0: 50
-:ClCCN(CCCl)c1ccc(cc1)CCCC(O)=O                                             :    -0.89325:     -1.7000:      0.0677:     -1.7677:      0.0587: OK         :        0: 56
-:OC1CCC2(C3C(CCC2C1(C)C)(C)C1(C(C2CC(CCC2(CC1)C)(C(O)=O)C)=CC3=O)C)C        :     0.49996:     -1.3980:      0.3373:     -1.7353:      0.0661: OK         :        0: 62
-:CCCCC1C(=O)N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3                                :    -1.18262:     -0.5200:      0.0117:     -0.5317:      0.0598: OK         :        0: 67
-:N#CC=C                                                                     :    -0.34722:     -0.4000:      0.1734:     -0.5734:      0.0147: OK         :        0: 68
-:N(C(Cc1ccccc1)C)C                                                          :     0.13617:      0.9230:      0.2669:      0.6561:      0.0194: OK         :        0: 72
-:OCC#C                                                                      :    -0.17883:     -0.2300:      0.2060:     -0.4360:      0.0121: OK         :        0: 73
-:CC1=C(N=CN1)CSCCNC(=NC)NC#N                                                :    -3.04350:     -1.4200:     -0.3483:     -1.0717:      0.0398: OK         :        0: 78
-:CCOCC                                                                      :     0.22633:      0.0000:      0.2844:     -0.2844:      0.0023: OK         :        0: 84
-:BrC(C)C                                                                    :    -0.15718:      0.5600:      0.2102:      0.3498:      0.0138: OK         :        0: 87
-:Clc1ccc(cc1)C(F)(F)F                                                       :     2.31911:      0.1700:      0.6894:     -0.5194:      0.0604: OK         :        0: 92
-:O(C(C)C)C(=O)C                                                             :    -2.23562:      0.3990:     -0.1920:      0.5910:      0.0098: OK         :        0: 94
-:O1CCc2c([nH]c3c2cccc3CC)C1(CC(O)=O)CC                                      :    -1.27278:     -1.4230:     -0.0057:     -1.4173:      0.0692: OK         :        0: 95
-:CCC(C)N1CCN(CC1)C2=CC=C(I)C=C2                                             :     3.06964:      1.3800:      0.8346:      0.5454:      0.0415: OK         :        0: 107
-:O(CCN(C)C)c1ccc(cc1)C(=C(CC)c1ccccc1)c1ccccc1                              :    -0.30410:      0.9220:      0.1817:      0.7403:      0.0575: OK         :        0: 108
-:C1CCCCC1C                                                                  :     2.35655:      0.9600:      0.6966:      0.2634:      0.0061: OK         :        0: 117
-:O(CCCNC(=O)C)c1cc(ccc1)CN1CCCCC1                                           :    -0.39154:     -0.4600:      0.1648:     -0.6248:      0.0337: OK         :        0: 119
-:O(C(=O)c1ccc(N)cc1)CC                                                      :    -2.52779:      0.2700:     -0.2485:      0.5185:      0.0259: OK         :        0: 120
-:CN(C)CC1=CC=C(CSCCNC2=C(C=C[NH]2)[N+]([O-])=O)O1                           :    -4.58205:     -1.1200:     -0.6461:     -0.4739:      0.0747: OK         :        0: 124
-:O=C1NC(=O)N(c2ncn(c12)C)C                                                  :    -4.99571:     -0.2900:     -0.7261:      0.4361:      0.0537: OK         :        0: 128
-:CCCCC(C)C                                                                  :     1.17658:      0.8600:      0.4683:      0.3917:      0.0025: OK         :        0: 131
-:n1ccccc1CCNC                                                               :    -0.11788:     -0.3000:      0.2178:     -0.5178:      0.0270: OK         :        0: 132
-:OC(CCN1CCCCC1)(C1C2CC(C1)C=C2)c1ccccc1                                     :     2.68984:      0.8450:      0.7611:      0.0839:      0.0418: OK         :        0: 140
-:Oc1c(cccc1C(C)C)C(C)C                                                      :    -0.16544:      0.6970:      0.2086:      0.4884:      0.0209: OK         :        0: 141
-:Oc1ccccc1C(O)=O                                                            :    -2.26890:     -1.1200:     -0.1985:     -0.9215:      0.0235: OK         :        0: 144
-:CCN1CN(C2=CC=C(Br)C=C2)C3(CCN(CCCC(=O)C4=CC=C(F)C=C4)CC3)C1=O              :    -2.29750:     -0.4300:     -0.2040:     -0.2260:      0.1125: Outlier    :        0: 150
-:Brc4ccc(N3C2(CCN(CCCC(c1ccc(F)cc1)=O)CC2)C(N(C3)C)=O)cc4                   :    -3.31642:     -0.5500:     -0.4012:     -0.1488:      0.1154: Outlier    :        0: 153
-:O(C(=O)C)CC(C)C                                                            :    -1.99501:      0.4500:     -0.1455:      0.5955:      0.0100: OK         :        0: 156
-:CC(=O)NC1=CC(=CC=C1)C2=CSC(=N2)N=C(N)N                                     :    -5.21276:     -1.5700:     -0.7681:     -0.8019:      0.0486: OK         :        0: 159
-:C1C(C)C(CCC1C)C                                                            :     1.82248:      1.0200:      0.5933:      0.4267:      0.0086: OK         :        0: 163
-:O(C(=O)Nc1ccccc1)c1cc2c(N(C3N(CCC23C)C)C)cc1                               :    -1.57300:      1.0000:     -0.0638:      1.0638:      0.0676: OK         :        0: 166
-:C1CCCCC1                                                                   :     2.11595:      1.0150:      0.6500:      0.3650:      0.0059: OK         :        0: 168
-:C1CN(CCC1(C2=CC=C(C=C2)Br)O)CCCC(=O)C3=CC=C(C=C3)F                         :    -0.27167:      1.3800:      0.1880:      1.1920:      0.0789: OK         :        0: 169
-:CC(C)CO                                                                    :    -0.28131:     -0.1700:      0.1862:     -0.3562:      0.0034: OK         :        0: 173
-:CCCCCC1(CC)C(=O)NC(=O)NC1=O                                                :    -2.66467:      0.0860:     -0.2750:      0.3610:      0.0255: OK         :        0: 180
-:ClCCN(CCCl)c1ccc(cc1)CCCC(OC(C)(C)C)=O                                     :    -0.94611:      1.0000:      0.0575:      0.9425:      0.0615: OK         :        0: 186
-:C1CN(CCC1(C2=CC=C(C=C2)Cl)O)CCCC(=O)C3=CC=C(C=C3)F                         :     0.31544:      1.3400:      0.3016:      1.0384:      0.0827: OK         :        0: 197
-:CNC(C[N+]([O-])=O)=NCCSC1=CC=C(CN(C)C)O1                                   :    -5.33025:     -1.2300:     -0.7908:     -0.4392:      0.0675: OK         :        0: 203
-:CCCN(CCC)CCC1=CC(=C2NC(=O)CC2=C1)O                                         :    -0.91949:     -0.4300:      0.0627:     -0.4927:      0.0333: OK         :        0: 204
-:COC1=CC2=C(C=C1CNC3C4CCN(C4)C3C(C5=CC=CC=C5)C6=CC=CC=C6)N(CC2)[S](C)(=O)=O~:    -3.70179:     -1.0000:     -0.4757:     -0.5243:      0.1023: Outlier    :        0: 206
-:O=[N+]([O-])C1=CC=NC1Nc1cc(ccc1)-c1nccc(c1)CN(C)C                          :    -5.11429:     -0.2800:     -0.7491:      0.4691:      0.1061: Outlier    :        0: 215
-:S(Cc1oc(cc1)CN(C)C)CCNC1N=CC=C1[N+](=O)[O-]                                :    -3.97442:     -1.1200:     -0.5285:     -0.5915:      0.0745: OK         :        0: 218
-:o1c(ccc1CN(C)C)-c1cc(NC2N=CC=C2[N+](=O)[O-])ccc1                           :    -4.50078:     -0.2700:     -0.6303:      0.3603:      0.0936: OK         :        0: 219
-:CN(C)Cc1oc(CSCCNC2C([N+]([O-])=O)=CC=N2)cc1                                :    -4.39710:     -1.1200:     -0.6103:     -0.5097:      0.0753: OK         :        0: 223
-:ClC1=CC=CC(OC2CCN(CCC3CCCN3S(C4=CC(N([H])C=C5)=C5C=C4)(=O)=O)CC2)=C1       :    -4.64785:     -0.0460:     -0.6588:      0.6128:      0.1160: Outlier    :        0: 226
-:CCCC(CCC)C(=O)O                                                            :    -1.00617:     -0.2200:      0.0459:     -0.2659:      0.0094: OK         :        0: 231
#:OCC(CC)C                                                                   :    -0.04070:      0.0380:      0.2327:     -0.1947:      0.0036: OK         :        0: 6
#:O(CC(O)CNC(C)(C)C)c1c2CCC(=O)Nc2ccc1                                       :    -2.80618:     -0.4000:     -0.3024:     -0.0976:      0.0379: OK         :        0: 8
#:O1C(C=CC1N1C=C(C)C(=O)NC1=O)CO                                             :    -3.41258:     -0.4820:     -0.4198:     -0.0622:      0.0342: OK         :        0: 12
#:Fc1cc2onc(c2cc1)C1CCN(CC1)CCC=1C(=O)N2C(=NC=1C)C(O)CCC2                    :    -0.94803:     -0.6700:      0.0571:     -0.7271:      0.0840: OK         :        0: 13
#:O(C(=O)C)CCCC                                                              :    -1.48738:      0.2770:     -0.0472:      0.3242:      0.0090: OK         :        0: 15
#:O1C(CO)C(N[NH+]=[N-])CC1N1C=C(C)C(=O)NC1=O                                 :    -4.38113:     -0.7200:     -0.6072:     -0.1128:      0.0366: OK         :        0: 17
#:Cl\C=C\Cl                                                                  :     0.98386:      0.0400:      0.4310:     -0.3910:      0.0825: OK         :        0: 24
#:FC1CC(OC1CO)N1C=C(C)C(=O)NC1=O                                             :    -2.05712:     -0.5900:     -0.1575:     -0.4325:      0.0402: OK         :        0: 28
#:O=C(Nc1c(cccc1C)C)CN(CC)CC                                                 :    -1.04960:      0.3400:      0.0375:      0.3025:      0.0269: OK         :        0: 33
#:Ic1ccc(N2CCN(CC2)CCCCCC)cc1                                                :     3.92315:      1.0100:      0.9997:      0.0103:      0.0420: OK         :        0: 36
#:CN1C2=C(C(=O)N(C1=O)C)NC=N2                                                :    -4.00673:     -0.3410:     -0.5347:      0.1937:      0.0343: OK         :        0: 38
#:CC1=CC=CC=C1                                                               :     1.02588:      0.3600:      0.4391:     -0.0791:      0.0142: OK         :        0: 45
#:OCCCCC                                                                     :     0.46694:      0.2030:      0.3309:     -0.1279:      0.0026: OK         :        0: 53
#:O(C(C)(C)C)CC                                                              :    -0.81538:      0.2200:      0.0828:      0.1372:      0.0058: OK         :        0: 55
#:O(C(CC)(C)C)C                                                              :    -0.81538:      0.1700:      0.0828:      0.0872:      0.0058: OK         :        0: 57
#:O(C(=O)C)CC                                                                :    -1.96858:      0.0030:     -0.1403:      0.1433:      0.0086: OK         :        0: 58
#:O=C(NC(CC)c1ccccc1)c1c2c(nc(-c3ccccc3)c1C)cccc2                            :    -2.07305:      0.3000:     -0.1606:      0.4606:      0.0968: OK         :        0: 65
#:Ic1cc(ccc1N)-c1sc2cc(O)ccc2n1                                              :    -0.97993:      0.1760:      0.0510:      0.1250:      0.0846: OK         :        0: 74
#:c1ccccc1C(C)(C)C                                                           :     0.59707:      0.4300:      0.3561:      0.0739:      0.0179: OK         :        0: 80
#:FC(F)(F)c1cc(ncc1)N1CCN(CC1)CCCCN1CCCC1=O                                  :     2.23654:      0.1600:      0.6734:     -0.5134:      0.0757: OK         :        0: 82
#:O=C(CCC)C                                                                  :    -0.48426:     -0.0100:      0.1469:     -0.1569:      0.0063: OK         :        0: 88
#:O(CC(O)CNC(C)C)c1c2c([nH]cc2)ccc1                                          :    -2.57277:     -0.1350:     -0.2573:      0.1223:      0.0518: OK         :        0: 89
#:CC1=CC=CC=C1C                                                              :     1.26648:      0.3900:      0.4857:     -0.0957:      0.0144: OK         :        0: 91
#:O=C1NC2(CCCC2)C(=O)NC1C                                                    :    -1.20896:     -0.2600:      0.0067:     -0.2667:      0.0254: OK         :        0: 96
#:C1=CC=C(C=C1)C2(C(=O)NC(=O)N2)C3=CC=CC=C3                                  :    -2.65267:     -0.0550:     -0.2727:      0.2177:      0.0599: OK         :        0: 98
#:S(CCF)C(N)=N                                                               :    -1.59285:     -0.2750:     -0.0676:     -0.2074:      0.0213: OK         :        0: 104
#:[O-]\[N+](=C\c1ccccc1)\C(C)(C)C                                            :    -0.72573:      0.0500:      0.1002:     -0.0502:      0.1271: Outlier    :        0: 106
#:S=C(NC1CCCCC1)N1CCC(CC1)c1nc[nH]c1                                         :    -0.31088:     -0.1600:      0.1804:     -0.3404:      0.0631: OK         :        0: 109
#:BrC(Cl)CC(F)(F)F                                                           :     1.77903:      0.3500:      0.5848:     -0.2348:      0.0578: OK         :        0: 115
#:OC(CC(=O)N)(CC)c1ccccc1                                                    :    -2.04659:      0.0400:     -0.1554:      0.1954:      0.0263: OK         :        0: 126
#:O(C(=O)c1ccc(N)cc1)CCN(CC)CC                                               :    -2.53392:      0.0500:     -0.2497:      0.2997:      0.0292: OK         :        0: 127
#:O(C(=O)C)CCC                                                               :    -1.72798:      0.1200:     -0.0938:      0.2138:      0.0088: OK         :        0: 130
#:BrC(F)CC(F)(F)F                                                            :     2.47517:      0.2700:      0.7196:     -0.4496:      0.0507: OK         :        0: 134
#:CCCCC                                                                      :     1.20302:      0.7500:      0.4734:      0.2766:      0.0010: OK         :        0: 135
#:O=C1c2ccc(nc2N(C=C1C(O)=O)CC)C                                             :    -3.96764:     -0.6580:     -0.5272:     -0.1308:      0.0490: OK         :        0: 137
#:c1ccccc1C=C                                                                :     0.68759:      0.4500:      0.3736:      0.0764:      0.0181: OK         :        0: 142
#:N1CCCc2c1cccc2                                                             :     1.16049:      0.6600:      0.4652:      0.1948:      0.0226: OK         :        0: 145
#:CN(C)CC1=CC=NC(=C1)C2=CC(=CC=C2)NC3=C(C=C[NH]3)[N+]([O-])=O                :    -3.99112:     -0.2800:     -0.5317:      0.2517:      0.0981: OK         :        0: 146
#:Brc1cccnc1CSCCNc1[nH]ccc1[N+](=O)[O-]                                      :    -4.69416:     -0.6700:     -0.6678:     -0.0022:      0.1119: Outlier    :        0: 147
#:C=COC=C                                                                    :    -0.66078:      0.1300:      0.1127:      0.0173:      0.0077: OK         :        0: 148
#:S(Cc1ncccc1)CCNc1[nH]ccc1[N+](=O)[O-]                                      :    -4.83044:     -0.6600:     -0.6941:      0.0341:      0.1008: OK         :        0: 149
#:CN(C)CC1=CC=C(O1)C2=CC=CC(=C2)NC3=C(C=C[NH]3)[N+]([O-])=O                  :    -4.06334:     -0.2700:     -0.5457:      0.2757:      0.0952: OK         :        0: 151
#:OC1(CCC2C3C(C4=C(CC3C)CC(=O)CC4)CCC12C)C#C                                 :     1.09430:      0.4000:      0.4523:     -0.0523:      0.0783: OK         :        0: 152
#:OC                                                                         :    -0.49548:      0.0200:      0.1447:     -0.1247:      0.0017: OK         :        0: 160
#:O(C)c1cc2c(nccc2C(O)C2C3CC(C(C2)CC3)C=C)cc1                                :    -0.67180:      0.1000:      0.1106:     -0.0106:      0.0713: OK         :        0: 170
#:FCCCCCCCCn1ccnc1[N+](=O)[O-]                                               :    -1.63855:     -0.1700:     -0.0765:     -0.0935:      0.0824: OK         :        0: 174
#:n1cc(ccc1)C1N(CCC1)C                                                       :     0.02038:      0.2360:      0.2445:     -0.0085:      0.0341: OK         :        0: 178
#:O(C(=O)C)C                                                                 :    -2.20919:     -0.1340:     -0.1869:      0.0529:      0.0084: OK         :        0: 182
#:CC(=O)NC1=CC=C(C=C1)O                                                      :    -2.12542:     -0.3300:     -0.1707:     -0.1593:      0.0236: OK         :        0: 183
#:O=C1NC(=O)NC(=O)C1(CCCCCCC)CC                                              :    -2.18347:      0.0170:     -0.1819:      0.1989:      0.0259: OK         :        0: 189
#:CN(C)CC1=CC=C(O1)SCCNC2=C(C(=C[NH]2)CC3=CC=CC=C3)[N+]([O-])=O              :    -4.18745:     -0.7300:     -0.5697:     -0.1603:      0.1001: OK         :        0: 202
#:CN(C)Cc1ccc(o1)SCCNc2c(N(=O)=O)cc[nH]2                                     :    -5.46822:     -1.1200:     -0.8175:     -0.3025:      0.0641: OK         :        0: 211
#:CN(C)Cc1ccc(o1)SCCNc2c(N(=O)=O)c(Cc3ccccc3)c[nH]2                          :    -4.96837:     -0.7300:     -0.7208:     -0.0092:      0.0908: OK         :        0: 212
#:S(Cc1ncccc1)CCNC1N=CC=C1[N+](=O)[O-]                                       :    -4.25623:     -0.6600:     -0.5830:     -0.0770:      0.0836: OK         :        0: 217
#:[O-][N+](C1=CC=NC1NCCSCc2ncccc2Br)=O                                       :    -4.54262:     -0.6700:     -0.6384:     -0.0316:      0.0956: OK         :        0: 221
#:CN(CC1=CC=C(SCCNC2=C(C(CC3=CC=CC=C3)=CN2)N(=O)=O)O1)C                      :    -4.90466:     -0.7300:     -0.7085:     -0.0215:      0.0734: OK         :        0: 229
