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=7
The number of active SMILES attributes (ASA) =86

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
SSk are used
SSSk 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%) =93

Defect of Split = 262.18

Intercept (c0) and slope (c1) calculated for each set individually:
Training set   : c0=  -3.49858 c1=   0.25203
InvTraining set: c0=  -3.29384 c1=   0.24074
Calibration set: c0=  -3.26225 c1=   0.23093

Slope and intesept calculated with training set give the model:

Endpoint =  -3.4985833 ( 0.0349058) +    0.2520332 ( 0.0019203) * DCW(7,35)

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

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= -2.7 Max=  5.5 Middle=  1.4

n           =      42
r2          =    0.7303
r02         =    0.6987
rr02        =    0.7296
(r2-r02)/r2 =    0.0432 should be < 0.1 [1]
(r2-rr02)/r2=    0.0010 should be < 0.1 [1]
k           =    0.8729 should be 0.85 <  k < 1.15 [1]
kk          =    0.9008 should be 0.85 < kk < 1.15 [1]
Rm2(test)   =    0.6006 should be > 0.5 [2]

n           =      42
r2          =    0.7303
r02         =    0.7296
rr02        =    0.6987
(r2-r02)/r2 =    0.0010 should be < 0.1 [1]
(r2-rr02)/r2=    0.0432 should be < 0.1 [1]
k           =    0.9008 should be 0.85 <  k < 1.15 [1]
kk          =    0.8729 should be 0.85 < kk < 1.15 [1]
R*m2(test)  =    0.7108 should be > 0.5 [2]

Average Rm2 = 0.6557 should be larger 0.5 [3]
Delta Rm2 = 0.1102 should be lower 0.2 [3]
$$$
        :  n :  R2   :  CCC  :  IIC  :  CII  :  Q2   : 5-fold:  Q2F1 :  Q2F2 :  Q2F3 : <Rm2> :  RMSE  :    MAE :  F     
       A: 105: 0.6923: 0.8182: 0.7564: 0.8426: 0.6781: 0.6797:       :       :       :       :    1.04:   0.792:      232
       P: 102: 0.6371: 0.7855: 0.7621: 0.8331: 0.6225: 0.6212:       :       :       :       :    1.17:   0.932:      176
       C:  42: 0.7303: 0.8495: 0.8546: 0.8458: 0.7031: 0.7028: 0.7228: 0.7175: 0.7518: 0.6557:   0.960:   0.766:      108

Active Training set (A) indicated by    +;
Passive training set (P) indicated by -;
Calibration set (C) 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 ] =      12.7968
 AD = Applicability domain

 :SMILES                                                                                   :   DCW(7,35):        Expr:        Calc:   Expr-Calc:DefectSMILES:     AD      : ID 
+:[nH]1c2c(c3c1c(c(cc3)N)[N+]([O-])=O)cccc2                                                :     19.5624:      2.3600:      1.4318:      0.9282:      3.0519:     YES     : 158321-20-1
+:n1(c2c(cc(cc2)[N+](=O)[O-])c2c1cccc2)C                                                   :     18.1195:      2.4500:      1.0681:      1.3819:      2.0548:     YES     : 61166-05-0
+:[nH]1c2c(c3c1c(cc(c3C)[N+](=O)[O-])C)cc(cc2)C                                            :     17.5939:      1.5700:      0.9357:      0.6343:      5.0861:     YES     : 188107-72-4
+:n1cccc2c1c(ccc2)[N+]([O-])=O                                                             :     10.4466:     -1.2400:     -0.8657:     -0.3743:      1.0333:     YES     : 607-35-2
+:c1(ccc(c(c1)C)[N+](=O)[O-])c1ccccc1                                                      :      8.7413:     -0.1000:     -1.2955:      1.1955:      1.0563:     YES     : 69314-47-2
+:C1c2cc(OC(C)=O)ccc2c2c1cc(cc2)[N+]([O-])=O                                               :     26.5529:      1.8600:      3.1936:     -1.3336:      6.0835:     YES     : 19383-83-6
+:c1nc2cc(ccc2[nH]1)[N+](=O)[O-]                                                           :      7.5975:     -1.8300:     -1.5838:     -0.2462:      6.0302:     YES     : 94-52-0
+:C1c2cc(ccc2c2c1cc(cc2)[N+]([O-])=O)C                                                     :     20.6468:      2.3600:      1.7051:      0.6549:      3.0497:     YES     : 108100-28-3
+:c1c2c(ccc1)c1ccccc1c(c2)[N+]([O-])=O                                                     :     17.9189:      2.2500:      1.0176:      1.2324:      0.0383:     YES     : 954-46-1
+:c1(N)c2ccc3c(ccc4ccc(cc1)c2c34)[N+]([O-])=O                                              :     24.8156:      2.4300:      2.7558:     -0.3258:      5.0739:     YES     : 30269-02-4
+:c1(ccc2c3c1ccc1cccc(cc2)c31)[N+](=O)[O-]                                                 :     22.0566:      2.7600:      2.0604:      0.6996:      3.0464:     YES     : 5522-43-0
+:C1(c2c(cc(cc2)[N+]([O-])=O)c2ccccc12)=O                                                  :     21.6919:      2.6600:      1.9685:      0.6915:      3.0530:     YES     : 42135-22-8
+:C1c2c(c3c1cc(cc3)C#N)ccc(c2)[N+]([O-])=O                                                 :     19.4769:      2.5100:      1.4102:      1.0998:      8.0531:     YES     : 39150-37-3
+:c12c3C=C(c1cccc2cc1c3ccc2c1cccc2)[N+](=O)[O-]                                            :     18.0454:      0.8600:      1.0495:     -0.1895:      5.0785:     YES     : 107673-63-2
+:c1(cc2ccc3c4c2c2c1ccc1ccc5ccc(cc3)c4c5c21)[N+](=O)[O-]                                   :     28.0162:      0.4500:      3.5624:     -3.1124:     17.0806:     NO      : 81316-84-9
+:C1(c2cc([N+]([O-])=O)cc(c2c2ccc([N+]([O-])=O)cc12)[N+](=O)[O-])=O                        :     30.1246:      3.4100:      4.0938:     -0.6838:      3.0621:     YES     : 129-79-3
+:c12c3cc4c(c1cccc2C(=C3)[N+]([O-])=O)cc1ccccc1c4                                          :     17.2890:      0.6700:      0.8588:     -0.1888:      7.0857:     YES     : N/A
+:C1c2cc(NC(=O)C(F)(F)F)ccc2c2c1cc(cc2)[N+](=O)[O-]                                        :     23.6374:      2.8100:      2.4588:      0.3512:     23.0786:     NO      : N/A
+:c1(ccc([N+](=O)[O-])cc1)c1ccccc1                                                         :     10.5113:     -0.3000:     -0.8494:      0.5494:      0.0250:     YES     : 92-93-3
+:n1cccc2c1c(cc(c2)OC)[N+]([O-])=O                                                         :     13.7899:     -1.2100:     -0.0231:     -1.1869:      5.0399:     YES     : 85-81-4
+:c1c2c(ccc1[N+](=O)[O-])cc1ccccc1c2                                                       :     20.3763:      2.9500:      1.6369:      1.3131:      0.0281:     YES     : 3586-69-4
+:c1c2c(ccc1[N+](=O)[O-])nc1ccc(cc1n2)[N+]([O-])=O                                         :     22.5216:      2.7500:      2.1776:      0.5724:      9.0410:     YES     : 105837-00-1
+:c1([N+]([O-])=O)c2ccc3cccc4c5c(c(c(c1)[N+](=O)[O-])c2c34)CCCC5                           :     22.8653:      2.4100:      2.2642:      0.1458:     16.1012:     NO      : 120812-50-2
+:O1=c2c(cc(c(c2)Cl)Cl)=Oc2c1cc([N+](=O)[O-])cc2                                           :     23.5132:      1.7300:      2.4275:     -0.6975:     20.0381:     NO      : N/A
+:c1c2c(ccc1[N+]([O-])=O)nc1ccccc1n2                                                       :     18.1087:      2.0600:      1.0654:      0.9946:      8.0348:     YES     : 3442-62-4
+:C1c2cc(Cl)ccc2c2c1cc(cc2)[N+]([O-])=O                                                    :     20.8266:      3.1100:      1.7504:      1.3596:      8.0439:     YES     : 1840583
+:c1(O)c(N)ccc([N+](=O)[O-])c1                                                             :      9.8864:     -2.4000:     -1.0069:     -1.3931:      1.0379:     YES     : 121-88-0
+:c1(cc(cc2c1cccc2)[N+](=O)[O-])[N+](=O)[O-]                                               :     14.5897:     -0.0500:      0.1785:     -0.2285:      0.0330:     YES     : 606-37-1
+:c1cc(c2c3c1ccc1ccc(c(c4c2CCCC4)c31)[N+]([O-])=O)[N+](=O)[O-]                             :     24.1001:      2.1900:      2.5754:     -0.3854:     12.0867:     YES     : 120812-52-4
+:C1c2cc([N+](=O)[O-])ccc2c2ccccc12                                                        :     17.4351:      1.4300:      0.8956:      0.5344:      2.0429:     YES     : 607-57-8
+:c1(cc(N)ccc1)c1ccccc1[N+](=O)[O-]                                                        :     12.4789:     -2.0000:     -0.3535:     -1.6465:      0.0336:     YES     : 96187-18-7
+:c1ccc2c3c(ccc2)c2c(cc4c(c2)ccc(c4)[N+](=O)[O-])c13                                       :     28.6357:      2.7600:      3.7186:     -0.9586:      4.0894:     YES     : 81316-80-5
+:c1(ccc(cc1)[N+]([O-])=O)c1ccc(cc1)[N+](=O)[O-]                                           :     19.3133:      1.1700:      1.3690:     -0.1990:      0.0369:     YES     : 1528-74-1
+:O1=c2ccc(cc2=Oc2ccccc12)[N+]([O-])=O                                                     :     20.1566:      1.7900:      1.5815:      0.2085:     13.0331:     NO      : N/A
+:[nH]1c2c(ccc(c2)[N+](=O)[O-])c2ccccc12                                                   :     17.6819:      1.0100:      0.9579:      0.0521:      1.0402:     YES     : 14191-22-1
+:c12c3cc4ccccc4c2cc2c(c1C=C3[N+](=O)[O-])cccc2                                            :     16.1717:      0.0400:      0.5772:     -0.5372:      8.0867:     YES     : N/A
+:o1c2c(ccc([N+]([O-])=O)c2)c2ccccc12                                                      :     21.6216:      1.4500:      1.9508:     -0.5008:      3.0413:     YES     : 20927-95-1
+:c12C=C[C@@H]([C@H](c1cc1c3c2ccc2ccc(c(cc1)c32)[N+]([O-])=O)(O))O                         :     24.2693:      3.0800:      2.6181:      0.4619:      9.0985:     YES     : 97576-08-4
+:c1c([N+]([O-])=O)c(cc2c([N+]([O-])=O)cccc12)[N+]([O-])=O                                 :     21.6244:      1.5100:      1.9515:     -0.4415:      1.0473:     YES     : 87185-24-8
+:C1c2cc(OC)ccc2c2c1cc(cc2)[N+]([O-])=O                                                    :     25.0688:      2.7900:      2.8196:     -0.0296:      5.0596:     YES     : 54961-21-6
+:c1nccc2c([N+]([O-])=O)cccc12                                                             :     11.1981:     -1.5500:     -0.6763:     -0.8737:      4.0309:     YES     : 607-32-9
+:C=1(c2cccc3cccc(C1)c23)[N+]([O-])=O                                                      :     16.0305:      1.7700:      0.5416:      1.2284:      8.0578:     YES     : 13132-28-0
+:C1Cc2c([N+](=O)[O-])ccc3c2c1ccc3                                                         :     18.0352:      1.0000:      1.0469:     -0.0469:      3.0528:     YES     : 3807-77-0
+:C1C=Cc2cc([N+]([O-])=O)ccc12                                                             :     13.6839:      0.0800:     -0.0498:      0.1298:      5.0500:     YES     : 41734-55-8
+:c12c(cc3ccc4c(ccc5c4c3c1cc5)[N+]([O-])=O)CCCC2                                           :     16.9698:      0.3000:      0.7784:     -0.4784:     18.0825:     NO      : 88598-57-6
+:c1(c([N+]([O-])=O)cc([N+](=O)[O-])cc1)c1c([N+](=O)[O-])cccc1                             :     16.1185:     -0.1900:      0.5638:     -0.7538:      0.0444:     YES     : 36712-35-3
+:c1ccc(c(c1)C)c1ccc([N+]([O-])=O)c(c1)C                                                   :     12.6249:     -0.8400:     -0.3167:     -0.5233:      2.0759:     YES     : N/A
+:c1(ccc(cc1F)F)[N+]([O-])=O                                                               :     11.2612:     -1.6600:     -0.6604:     -0.9996:     11.0121:     YES     : 446-35-5
+:c1c2ccc3cccc4CCc(cc1[N+](=O)[O-])c2c34                                                   :     22.6205:      3.2700:      2.2025:      1.0675:      7.0562:     YES     : 117929-14-3
+:c1(cccc2c1nc1c(n2)cc(cc1)[N+]([O-])=O)[N+](=O)[O-]                                       :     22.0300:      2.0200:      2.0537:     -0.0337:      9.0484:     YES     : 105836-99-5
+:C(c1ccccc1[N+]([O-])=O)=O                                                                :      8.1306:     -1.9200:     -1.4494:     -0.4706:      1.0283:     YES     : 552-89-6
+:c1c2ccc3cc(cc4CCc(cc1[N+](=O)[O-])c2c34)[N+]([O-])=O                                     :     27.2159:      4.2500:      3.3607:      0.8893:      9.0666:     YES     : 117929-12-1
+:c1(ccc(c(c1)Cl)F)[N+](=O)[O-]                                                            :      8.7540:     -1.2100:     -1.2923:      0.0823:     11.0212:     YES     : 350-30-1
+:c1(Cl)cc(c(cc1)N)[N+]([O-])=O                                                            :     10.4776:     -2.0000:     -0.8579:     -1.1421:      8.0286:     YES     : 89-63-4
+:c1(c(Cl)c(Cl)ccc1)[N+](=O)[O-]                                                           :      5.2318:     -1.5100:     -2.1800:      0.6700:     12.0270:     YES     : 62780-67-0
+:O1=c2c(=Oc3c1cc(c(c3)[N+](=O)[O-])Cl)cc(c(c2)Cl)Cl                                       :     19.5779:     -0.5300:      1.4357:     -1.9657:     24.0468:     NO      : 71712-70-4
+:C1=Cc2c(ccc3cccc1c23)[N+](=O)[O-]                                                        :     17.2821:      1.7700:      0.8571:      0.9129:      8.0434:     YES     : 10353-98-7
+:N1c2c(CC1)ccc(c2)[N+]([O-])=O                                                            :     11.7537:     -0.4800:     -0.5363:      0.0563:      5.0490:     YES     : 19727-83-4
+:C1c2c(ccc(c2)NC(=O)C)c2ccc(cc12)[N+](=O)[O-]                                             :     22.7734:      2.8500:      2.2411:      0.6089:      7.0912:     YES     : 72570-99-1
+:c1c2ccc3c(ccc4c5c(c(c(c1)[N+]([O-])=O)c2c34)cccc5)[N+](=O)[O-]                           :     33.4403:      1.9900:      4.9295:     -2.9395:     16.0789:     NO      : 120812-48-8
+:c1ccc2c3c(ccc2)c2cc([N+](=O)[O-])ccc2c13                                                 :     25.0410:      4.0500:      2.8126:      1.2374:      2.0494:     YES     : 13177-32-7
+:c1(ccc2ccc3c4c(ccc3[N+]([O-])=O)ccc1c24)[N+]([O-])=O                                     :     25.8571:      5.0600:      3.0183:      2.0417:      5.0660:     YES     : 42397-64-8
+:COc1ccc(cc1)[N+]([O-])=O                                                                 :     11.7867:     -2.7000:     -0.5279:     -2.1721:      4.0155:     YES     : 100-17-4
+:[nH]1c2c(cn1)ccc(c2)[N+](=O)[O-]                                                         :     14.0176:      0.6600:      0.0343:      0.6257:      5.0306:     YES     : 7597-18-4
+:c1(ccc(c(c1)[N+](=O)[O-])[N+]([O-])=O)c1ccc(cc1)[N+]([O-])=O                             :     21.3570:      2.6000:      1.8841:      0.7159:      0.0515:     YES     : 106323-84-6
+:c1cc([N+]([O-])=O)c2c3c4c(cc2)ccc2c4c4c(cc2)ccc(c4c13)[N+]([O-])=O                       :     35.2173:      4.3300:      5.3774:     -1.0474:      7.1147:     YES     : 83292-25-5
+:c1(N)c(cc(N)cc1)[N+]([O-])=O                                                             :     10.3026:     -1.1100:     -0.9020:     -0.2080:      1.0403:     YES     : 5307-14-2
+:C(/c1ccc([N+](=O)[O-])cc1)=C\c1cc(OC)ccc1                                                :     19.3741:      0.9200:      1.3843:     -0.4643:     16.0416:     NO      : 14064-58-5
+:C(/c1ccc(cc1)[N+]([O-])=O)=C/c1ccc(cc1)C#N                                               :     16.6586:      0.9400:      0.6999:      0.2401:     20.0370:     NO      : 159394-73-7
+:[N+](c1ccc(SCc2ccccc2)cc1)(=O)[O-]                                                       :     13.7717:      0.4500:     -0.0277:      0.4777:      7.0370:     YES     : 27691-43-6
+:c1ccc2c3c1c(cc1cccc(c4c2CCCC4)c31)[N+]([O-])=O                                           :     22.7494:      2.2300:      2.2350:     -0.0050:     12.0789:     YES     : 134998-79-1
+:c1([N+](=O)[O-])c2c(c(c3cccc4c5c(c(cc1)c2c34)cccc5)CC(=O)[O-])CC(=O)[O-]                 :     24.0505:      2.0300:      2.5630:     -0.5330:     20.1263:     NO      : 134998-78-0
+:c1(ccc(cc1)[N+](=O)[O-])c1ccc(cc1)C                                                      :     13.6450:     -0.6600:     -0.0596:     -0.6004:      1.0356:     YES     : N/A
+:c1(ccc([N+]([O-])=O)cc1)c1ccc(C(C)C)cc1                                                  :     11.0499:     -1.9600:     -0.7136:     -1.2464:      2.1115:     YES     : N/A
+:c1(ccc([N+](=O)[O-])cc1)c1ccc(cc1)CCCC                                                   :      9.4258:     -1.1400:     -1.1230:     -0.0170:      4.0442:     YES     : N/A
+:C1c2c(c3c1cc([N+](=O)[O-])cc3)ccc([C@@H]1([C@H]3(C[C@@H]4(C[C@H](C3)(C[C@@H]1(C4))))))c2~:     14.6694:     -1.0300:      0.1986:     -1.2286:     26.1344:     NO      : N/A
+:[nH]1c2c(c3c1c([N+]([O-])=O)ccc3)cccc2                                                   :     18.2678:     -0.8300:      1.1055:     -1.9355:      2.0380:     YES     : 31438-22-9
+:C(=C\c1ccc(cc1)[N+]([O-])=O)/c1ccc(C)cc1                                                 :     15.9231:      0.2600:      0.5146:     -0.2546:     13.0749:     NO      : N/A
+:C(=C\c1ccc([N+](=O)[O-])cc1)/c1ccc(cc1)[C@@H](CC)C                                       :     11.7259:     -0.6400:     -0.5433:     -0.0967:     17.0618:     NO      : 74518-95-9
+:c1ccc2C(=O)c3cccc4c3c(c2c1)ccc4[N+](=O)[O-]                                              :     28.5089:      5.3200:      3.6866:      1.6334:      5.0791:     YES     : 17117-34-9
+:c1c([N+](=O)[O-])cc2c(c1)c1c3c(C2=O)cccc3ccc1                                            :     24.0564:      4.9300:      2.5644:      2.3656:      4.0684:     YES     : N/A
+:c1ccc2c(c3c4c(C2=O)cccc4ccc3)c1[N+](=O)[O-]                                              :     22.8459:      0.7800:      2.2593:     -1.4793:      6.0823:     YES     : 31536-41-1
+:c1c2c(ncc1)c1c(c(ccc1)[N+]([O-])=O)cc2                                                   :     20.9969:      2.2700:      1.7933:      0.4767:      5.0501:     YES     : N/A
+:[n+]1(cccc2c3c(cccc3ccc12)[N+]([O-])=O)[O-]                                              :     19.7844:     -0.1400:      1.4877:     -1.6277:      2.0424:     YES     : N/A
+:[n+]1([O-])c2c(ccc1)c1c(c(ccc1)[N+](=O)[O-])cc2                                          :     18.2524:      0.9600:      1.1016:     -0.1416:      1.0520:     YES     : N/A
+:c1cc[n+]([O-])c2c3cc([N+](=O)[O-])ccc3ccc12                                              :     18.8273:      2.2300:      1.2465:      0.9835:      1.0404:     YES     : N/A
+:c1cc([N+]([O-])=O)cc2c1c[n+](c1c2cccc1)[O-]                                              :     21.4852:      2.1800:      1.9164:      0.2636:      1.0378:     YES     : N/A
+:c1([N+](=O)[O-])cc[n+](c2c1ccc1c2cccc1[N+]([O-])=O)[O-]                                  :     23.3539:      3.2000:      2.3874:      0.8126:      1.0430:     YES     : N/A
+:c1(c(cccc1[N+](=O)[O-])[N+](=O)[O-])C                                                    :      6.8568:     -1.7000:     -1.7704:      0.0704:      0.0345:     YES     : 606-20-2
+:C1c2c(NC(=O)C)cccc2c2c1cc(cc2)[N+](=O)[O-]                                               :     21.4314:      1.4100:      1.9028:     -0.4928:      6.0869:     YES     : 108100-29-4
+:c1cc2c3C=C[C@@H]([C@H](c3cc3c2c2c1cc(cc2cc3)[N+]([O-])=O)O)(O)                           :     30.2486:      2.8200:      4.1251:     -1.3051:      9.0957:     YES     : N/A
+:c1cc2c3[C@H](O)[C@H](C=Cc3cc3c2c2c1cc(cc2cc3)[N+]([O-])=O)(O)                            :     26.5727:      2.7300:      3.1986:     -0.4686:      8.1021:     YES     : N/A
+:o1c2c(c3c1ccc(c3)[N+]([O-])=O)cc(cc2)[N+]([O-])=O                                        :     24.1838:      2.3700:      2.5965:     -0.2265:      3.0482:     YES     : 144280-50-2
+:o1c2ccc(cc2c2c1cccc2)[N+]([O-])=O                                                        :     20.0416:      1.7800:      1.5526:      0.2274:      4.0363:     YES     : 5410-97-9
+:o1c2c(c3c1cc(cc3)[N+]([O-])=O)ccc(c2)[N+]([O-])=O                                        :     24.2826:      2.3600:      2.6214:     -0.2614:      3.0477:     YES     : 5408-55-9
+:C1(=O)c2c(c3c1cc([N+](=O)[O-])cc3)cccc2                                                  :     20.4991:      2.4900:      1.6679:      0.8221:      2.0470:     YES     : 3096-52-4
+:c12ccc(cc2c2c(c(o1)=O)cccc2)[N+](=O)[O-]                                                 :     18.8816:      1.1500:      1.2602:     -0.1102:      7.0475:     YES     : 6623-66-1
+:c12sc3c(c2cc(cc1)[N+]([O-])=O)cccc3                                                      :     21.9745:      2.4400:      2.0397:      0.4003:      6.0411:     YES     : 6639-36-7
+:c12c3c(ccc2cc(cc1)[N+](=O)[O-])cc1c(ccc2c1cccc2)c3                                       :     27.0169:      2.7400:      3.3106:     -0.5706:      0.0694:     YES     : 141511-28-6
+:c12ccc(cc2CCc2cc3c4c(CCc3cc12)cccc4)[N+](=O)[O-]                                         :     22.3259:      2.7900:      2.1283:      0.6617:     11.1147:     YES     : 144561-63-7
+:c1(ccc([N](=O)O)c(c1)Cl)c1ccc([N](=O)O)c(c1)Cl                                           :     22.3118:      1.9500:      2.1247:     -0.1747:     13.0612:     NO      : N/A
+:c1(ccc(N)c(c1)Cl)c1ccc([N](=O)O)c(c1)Cl                                                  :     16.0470:      1.9000:      0.5458:      1.3542:     11.0576:     YES     : N/A
+:c1(cc(Cl)c(NC(C)=O)cc1)c1cc(Cl)c([N](=O)O)cc1                                            :     16.1453:      2.6600:      0.5706:      2.0894:     18.0811:     NO      : N/A
+:c1(cc(Cl)c(N)c(c1)[N](O)=O)c1ccc([N](=O)O)c(c1)Cl                                        :     21.3378:      4.8200:      1.8793:      2.9407:     13.0786:     NO      : N/A
+:c1(ccc2c3c1ccc1c(ccc(c31)c1c2cccc1)[N](O)=O)[N](O)=O                                     :     33.8882:      5.4500:      5.0424:      0.4076:      7.0785:     YES     : N/A
-:[nH]1c2c(c3c1ccc(NC(C)=O)c3[N+](=O)[O-])cccc2                                            :     17.1233:     -0.5200:      0.8171:     -1.3371:      6.0724:     YES     : N/A
-:n1(c2c(ccc(c2)[N+]([O-])=O)c2c1cccc2)C                                                   :     20.8449:      2.3000:      1.7550:      0.5450:      2.0561:     YES     : 188107-70-2
-:n1(c2c(c3c1c(cc(c3C)[N+]([O-])=O)C)cccc2)C                                               :     18.2587:      2.2300:      1.1032:      1.1268:      6.0922:     YES     : 188107-71-3
-:n1cccc2c([N+](=O)[O-])cccc12                                                             :      8.5486:     -0.9600:     -1.3441:      0.3841:      1.0309:     YES     : 607-34-1
-:c1(ccc2cccc3c4ccccc4c1c23)[N+]([O-])=O                                                   :     21.6363:      2.7400:      1.9545:      0.7855:      5.0565:     YES     : 13177-28-1
-:c1(ccc([N+](=O)[O-])cc1)c1cc([N+]([O-])=O)ccc1                                           :     15.5583:      0.2300:      0.4226:     -0.1926:      0.0321:     YES     : N/A
-:c1(Cl)c(cc(cc1)[N+](=O)[O-])[N+](=O)[O-]                                                 :     10.5803:      0.3000:     -0.8320:      1.1320:      6.0267:     YES     : 97-00-7
-:c12c(cccc2)cc2c3c1ccc1c(ccc(cc2)c31)[N+](=O)[O-]                                         :     25.2444:      2.7600:      2.8638:     -0.1038:      3.0643:     YES     : 91259-16-4
-:c1c(ccc2c1cccc2)[N+](=O)[O-]                                                             :     12.1580:     -0.3000:     -0.4344:      0.1344:      0.0249:     YES     : 581-89-5
-:C1c2c(ccc(c2)N)c2c1cc(cc2)[N+](=O)[O-]                                                   :     22.1959:      1.5600:      2.0955:     -0.5355:      2.0539:     YES     : 1214-32-0
-:C1c2c(c3c1cc(cc3)Br)ccc([N+](=O)[O-])c2                                                  :     20.2696:      3.0600:      1.6100:      1.4500:      7.0434:     YES     : 6638-61-5
-:n1c2c(cn1C)cc(cc2)[N+]([O-])=O                                                           :     13.4301:     -1.1000:     -0.1138:     -0.9862:      6.0571:     YES     : 5228-48-8
-:c1c2c(ccc1[N+](=O)[O-])c1ccccc1CC2                                                       :     17.0446:      1.9900:      0.7972:      1.1928:      3.0411:     YES     : 5329-87-3
-:c12c(cc3ccc4c5c(c(cc4)[N+]([O-])=O)ccc1c35)CCCC2                                         :     15.9216:      0.9000:      0.5142:      0.3858:     18.0851:     NO      : 88598-56-5
-:C1c2c(c3c1cc([N+]([O-])=O)cc3)ccc(c2)[N+](=O)[O-]                                        :     22.0893:      3.2200:      2.0687:      1.1513:      2.0515:     YES     : 5405-53-8
-:c12[C@@H]([C@H](C=Cc1cc1c3c2ccc2ccc(c(cc1)c32)[N+]([O-])=O)(O))O                         :     25.1515:      2.8000:      2.8404:     -0.0404:     10.1005:     YES     : 98151-91-8
-:c12c3C=C(c1cccc2cc1c3c2c(cc1)cccc2)[N+](=O)[O-]                                          :     18.7179:      0.2600:      1.2190:     -0.9590:      5.0834:     YES     : N/A
-:C1(=O)c2c(c3c1cc([N+](=O)[O-])cc3)ccc([N+]([O-])=O)c2                                    :     25.9277:      3.1900:      3.0361:      0.1539:      2.0540:     YES     : 31551-45-8
-:c1(ccc(cc1)N)c1cc([N+](=O)[O-])ccc1                                                      :     13.2342:     -1.5200:     -0.1631:     -1.3569:      1.0328:     YES     : 1141-29-3
-:c12c(cc3ccc4c5c(ccc4[N+]([O-])=O)ccc1c35)cccc2                                           :     21.4280:      3.1100:      1.9020:      1.2080:     14.0617:     NO      : 70021-98-6
-:C1c2c(c3c1cc(cc3)[N+]([O-])=O)c(ccc2)[N+](=O)[O-]                                        :     21.2346:      3.2000:      1.8532:      1.3468:      1.0585:     YES     : 15110-74-4
-:c1(ccccc1N)c1cc([N+]([O-])=O)ccc1                                                        :     13.0633:     -1.5200:     -0.2062:     -1.3138:      3.0221:     YES     : 34862-87-8
-:c1(ccc(cc1)[N+](=O)[O-])c1ccccc1C                                                        :     13.0134:     -0.2300:     -0.2188:     -0.0112:      1.0336:     YES     : 33350-73-1
-:c1ccc2cccc3c2c1c1c3c(ccc1)[N+]([O-])=O                                                   :     26.5506:      1.8700:      3.1930:     -1.3230:      1.0477:     YES     : 13177-31-6
-:c1([N+](=O)[O-])cc(ccc1)[N+]([O-])=O                                                     :     12.4325:      0.0300:     -0.3652:      0.3952:      0.0252:     YES     : 99-65-0
-:C=Cc1ccc(cc1)[N+](=O)[O-]                                                                :     10.8956:     -1.3000:     -0.7525:     -0.5475:      3.0268:     YES     : 100-13-0
-:c1([N+]([O-])=O)ccc(cc1)C(=O)C                                                           :     11.0043:     -1.5400:     -0.7251:     -0.8149:      2.0551:     YES     : 100-19-6
-:c1c2CCc3cccc4CCc(cc1[N+](=O)[O-])c2c34                                                   :     21.0466:      1.5800:      1.8058:     -0.2258:     11.0647:     YES     : 10549-22-1
-:c1(ccc2c3c1ccc1cccc(c4c2cccc4)c31)[N+]([O-])=O                                           :     26.2289:      2.9500:      3.1120:     -0.1620:      6.0758:     YES     : 80182-35-0
-:c1(cccc(c1)N)c1cccc(c1)[N+]([O-])=O                                                      :     15.6290:     -1.7000:      0.4404:     -2.1404:      1.0411:     YES     : 31835-64-0
-:C1(c2cc([N+](=O)[O-])cc(c2c2c([N+](=O)[O-])cc(cc12)[N+]([O-])=O)[N+](=O)[O-])=O          :     29.1274:      2.9300:      3.8425:     -0.9125:      3.0652:     YES     : 746-53-2
-:c1c2ccc3cccc4ccc(cc1[N+]([O-])=O)c2c34                                                   :     25.2683:      3.3100:      2.8699:      0.4401:      2.0564:     YES     : 789-07-1
-:c1c2ccc3cccc4c5c(c(c(c1)[N+]([O-])=O)c2c34)CCCC5                                         :     22.0153:      0.7000:      2.0500:     -1.3500:     16.0900:     NO      : 120812-46-6
-:c12c3c(c(cc1cccn2)[N+]([O-])=O)cccn3                                                     :     17.0564:      0.5900:      0.8002:     -0.2102:      9.0481:     YES     : 4199-88-6
-:c1(ccc2c3c1c(cc1cccc(cc2)c31)O)[N+]([O-])=O                                              :     25.0225:      1.8900:      2.8079:     -0.9179:      4.0571:     YES     : 91254-92-1
-:c1cc(c2c3c(ccc2)c2c(cccc2)c13)[N+]([O-])=O                                               :     25.4234:      3.6700:      2.9089:      0.7611:      3.0542:     YES     : 892-21-7
-:c1cc(c2ccc3ccc4c5c3c2c1c1ccc(c(cc4)c51)[N+]([O-])=O)[N+](=O)[O-]                         :     34.5887:      3.6000:      5.2189:     -1.6189:     15.0767:     NO      : 83292-26-6
-:n1(c2c(cn1)cc(cc2)[N+](=O)[O-])C                                                         :     11.8241:     -0.8200:     -0.5185:     -0.3015:      5.0507:     YES     : 5228-49-9
-:c1(c2c3c(c4cc(cc(cc1[N+]([O-])=O)c24)[N+]([O-])=O)cccc3)[N+](=O)[O-]                     :     30.2760:      3.1600:      4.1320:     -0.9720:      4.0810:     YES     : 102493-22-1
-:C=1c2cccc3c(ccc(C1)c23)[N+](=O)[O-]                                                      :     18.0595:      1.9100:      1.0530:      0.8570:      8.0541:     YES     : 10353-99-8
-:N(c1ccc(cc1[N+](=O)[O-])[N+]([O-])=O)N                                                   :     10.8446:     -0.0700:     -0.7654:      0.6954:      1.0217:     YES     : 119-26-6
-:COc1ccccc1[N+]([O-])=O                                                                   :      9.8269:     -2.7000:     -1.0219:     -1.6781:      4.0125:     YES     : 91-23-6
-:O1=c2cc(c(c(c2=Oc2c1cc(Cl)c(c2)Cl)Cl)[N+](=O)[O-])Cl                                     :     21.8361:     -1.4000:      2.0048:     -3.4048:     32.0470:     NO      : N/A
-:c1(cc(c2ccc3cccc4c3c2c1cc4)[N+]([O-])=O)O                                                :     27.3806:      3.8700:      3.4022:      0.4678:      4.0652:     YES     : 86674-49-9
-:n1c2c(cn1C)ccc([N+](=O)[O-])c2                                                           :     13.2785:     -0.4100:     -0.1520:     -0.2580:      6.0532:     YES     : 6850-22-2
-:c1([N+](=O)[O-])c2c(ccc1)cccc2[N+]([O-])=O                                               :     14.9561:      0.9000:      0.2709:      0.6291:      0.0385:     YES     : 602-38-0
-:c1(c(Cl)ccc(c1)Cl)[N+](=O)[O-]                                                           :      7.2884:     -1.5400:     -1.6617:      0.1217:     12.0205:     YES     : 89-61-2
-:c1(cccc(c1)N)c1ccc(cc1)[N+](=O)[O-]                                                      :     15.0917:      0.2500:      0.3050:     -0.0550:      1.0378:     YES     : 53059-29-3
-:c1c([N+](=O)[O-])ccc2nc3cc([N+]([O-])=O)ccc3nc12                                         :     22.9015:      4.3400:      2.2733:      2.0667:     10.0445:     YES     : 72848-48-7
-:[nH]1c2c(cn1)cccc2[N+](=O)[O-]                                                           :     11.3748:      0.1100:     -0.6318:      0.7418:      6.0268:     YES     : 2942-42-9
-:C1Cc2ccc(c3cccc1c23)[N+](=O)[O-]                                                         :     16.9640:      0.5800:      0.7769:     -0.1969:      6.0477:     YES     : 602-87-9
-:COc1c(cc([N+]([O-])=O)cc1)[N+](=O)[O-]                                                   :     15.6148:     -1.8900:      0.4369:     -2.3269:      4.0220:     YES     : 119-27-7
-:c1(ccc2c3c1ccc1c(ccc(cc2)c31)O)[N+]([O-])=O                                              :     25.0225:      1.4900:      2.8079:     -1.3179:      4.0571:     YES     : 1732-29-2
-:c1c([N+]([O-])=O)cc2c3c1ccc1cc(cc(cc2)c31)[N+](=O)[O-]                                   :     27.9804:      4.5800:      3.5534:      1.0266:      3.0515:     YES     : 117929-15-4
-:c1(cc(OC(=O)C)c2ccc3cccc4c3c2c1cc4)[N+](=O)[O-]                                          :     29.2335:      4.2200:      3.8692:      0.3508:      7.1084:     YES     : 99217-04-6
-:c1(c([N+]([O-])=O)cc(cc1)[N+]([O-])=O)F                                                  :     13.4595:      1.2000:     -0.1063:      1.3063:      3.0317:     YES     : 70-34-8
-:c1c2c3c(c4cccc(c(c1)[N+](=O)[O-])c24)ccc(c3)[N+](=O)[O-]                                 :     26.2607:      5.0200:      3.1200:      1.9000:      4.0786:     YES     : 22506-53-2
-:C1c2c(C=C1)ccc(c2)[N+]([O-])=O                                                           :     15.9668:      0.9600:      0.5256:      0.4344:      5.0596:     YES     : 75476-80-1
-:c1(cccc2nc3c(c(ccc3)[N+](=O)[O-])nc12)[N+]([O-])=O                                       :     21.2631:      1.2600:      1.8604:     -0.6004:     11.0554:     YES     : 58718-48-2
-:n1c2c(cn1C)cccc2[N+](=O)[O-]                                                             :     10.2908:      0.2300:     -0.9050:      1.1350:      7.0512:     YES     : 13436-58-3
-:C(/C(c1ccc([N+](=O)[O-])cc1)=O)=C\c1ccc([N+](=O)[O-])cc1                                 :     18.3761:     -1.4200:      1.1328:     -2.5528:     14.0479:     NO      : 25870-67-1
-:Cc1nc2c(cc1)cccc2[N+](=O)[O-]                                                            :      9.4269:     -2.7000:     -1.1227:     -1.5773:      6.0358:     YES     : 881-07-2
-:c1([N+](=O)[O-])c2ccc3c(ccc4ccc(cc1)c2c34)[N+]([O-])=O                                   :     26.3527:      5.3900:      3.1432:      2.2468:      4.0730:     YES     : 42397-65-9
-:c1(ccc(c(c1)[N+]([O-])=O)[N+](=O)[O-])F                                                  :     10.3941:     -1.8400:     -0.8789:     -0.9611:      3.0314:     YES     : 364-53-4
-:N1c2c(CC1)cc(cc2)[N+](=O)[O-]                                                            :     10.4939:     -0.1700:     -0.8538:      0.6838:      5.0472:     YES     : 32692-19-6
-:c1c2c(ccc1[N+](=O)[O-])c1c(cccc1)c1c2cccc1                                               :     24.3008:      4.0900:      2.6260:      1.4640:      0.0454:     YES     : 81316-79-2
-:c1(cccc(c1)[N+]([O-])=O)c1ccccc1                                                         :     14.0710:     -1.5800:      0.0478:     -1.6278:      0.0289:     YES     : 2113-58-8
-:c1(c([N+]([O-])=O)cccc1)c1ccccc1                                                         :     11.0528:     -2.1000:     -0.7129:     -1.3871:      0.0316:     YES     : 86-00-0
-:C(/c1ccc(cc1)[N+]([O-])=O)=C\c1ccc(cc1)N                                                 :     17.8704:      0.5300:      1.0053:     -0.4753:     15.0327:     NO      : 4629-58-7
-:C(=C\c1ccc(cc1)Cl)/c1ccc([N+](=O)[O-])cc1                                                :     15.0975:      1.1700:      0.3065:      0.8635:     18.0336:     NO      : 14064-55-2
-:C(=C\c1cccc(c1)C#N)/c1ccc([N+](=O)[O-])cc1                                               :     15.2729:      1.6000:      0.3507:      1.2493:     20.0407:     NO      : 159394-71-5
-:c1c(ccc(SC)c1)[N+]([O-])=O                                                               :     10.0668:     -1.0100:     -0.9614:     -0.0486:      6.0313:     YES     : 701-57-5
-:c1c(ccc(SCC)c1)[N+]([O-])=O                                                              :      9.0372:     -0.7400:     -1.2209:      0.4809:      7.0346:     YES     : N/A
-:c1c(ccc(SCCC)c1)[N+]([O-])=O                                                             :      8.3829:     -0.7200:     -1.3858:      0.6658:      8.0378:     YES     : N/A
-:S(c1ccc(cc1)[N+](=O)[O-])CCCC                                                            :      3.8815:     -0.3600:     -2.5203:      2.1603:      6.0354:     YES     : N/A
-:c1c(ccc(SCC=C)c1)[N+]([O-])=O                                                            :     11.5129:      0.6100:     -0.5970:      1.2070:      9.0413:     YES     : N/A
-:c1cc(ccc1[N+](=O)[O-])Sc1ccccc1                                                          :     13.4295:      0.4500:     -0.1139:      0.5639:      6.0150:     YES     : 952-97-6
-:S(c1ccc(cc1)N)c1ccc([N+](=O)[O-])cc1                                                     :     12.9875:     -0.7400:     -0.2253:     -0.5147:      4.0311:     YES     : 101-59-7
-:c12c([C@H](CCC2)O)cc2ccc3c4c(c(cc3)[N+](=O)[O-])ccc1c24                                  :     20.9097:      1.2000:      1.7714:     -0.5714:      9.1021:     YES     : 120014-85-9
-:c12c3ccc4ccc(c5ccc(cc2[C@@H](O)(CCC1))c3c45)[N+](=O)[O-]                                 :     20.3727:      1.2000:      1.6360:     -0.4360:     19.0915:     NO      : N/A
-:c1([N+](=O)[O-])c2ccc3cccc4c5c(c(c(c1)[N+](=O)[O-])c2c34)cccc5                           :     27.5673:      3.9300:      3.4493:      0.4807:     13.0859:     NO      : 134874-62-7
-:c1(ccc(cc1)[N+](=O)[O-])c1c(cccc1)CC                                                     :     11.9504:     -1.6000:     -0.4867:     -1.1133:      2.0402:     YES     : N/A
-:c1(ccc(cc1)[N+](=O)[O-])c1ccc(cc1)CC                                                     :     12.2912:     -0.9800:     -0.4008:     -0.5792:      2.0388:     YES     : N/A
-:c1(ccc(cc1)[N+](=O)[O-])c1cc(cc(c1)C(C)(C)C)C(C)(C)C                                     :      2.3045:     -1.9300:     -2.9178:      0.9878:      6.2103:     YES     : N/A
-:C1c2c(c3c1cc(cc3)[N+](=O)[O-])ccc(c2)C(C)(C)C                                            :     13.0044:     -0.4300:     -0.2210:     -0.2090:      4.1276:     YES     : 60758-15-8
-:c1cc2c(cc1)C(c1c3c(ccc1)ccc(c23)[N+]([O-])=O)=O                                          :     23.5675:      3.7500:      2.4412:      1.3088:      5.0801:     YES     : N/A
-:c1ccc2C(=O)c3cccc4c3c(c2c1)cc(c4)[N+](=O)[O-]                                            :     30.1949:      2.2000:      4.1115:     -1.9115:      5.0851:     YES     : 111326-48-8
-:c1ccc(c2c3ccccc3ncc12)[N+]([O-])=O                                                       :     19.6796:      1.4000:      1.4613:     -0.0613:      6.0396:     YES     : N/A
-:c1cccc2c3c(cccc3ncc12)[N+](=O)[O-]                                                       :     18.7028:      0.1300:      1.2151:     -1.0851:      6.0382:     YES     : N/A
-:c1c2c(ccc1)c1c(ccc(c1)[N+]([O-])=O)nc2                                                   :     22.0857:      2.2100:      2.0677:      0.1423:      5.0431:     YES     : N/A
-:c1c2c(ccc1)c1c(cc(cc1)[N+]([O-])=O)nc2                                                   :     22.4265:      2.0100:      2.1536:     -0.1436:      5.0417:     YES     : N/A
-:[n+]1(c2c(ccc1)c1c(ccc(c1)[N+]([O-])=O)cc2)[O-]                                          :     19.8078:      1.5600:      1.4936:      0.0664:      1.0491:     YES     : N/A
-:c1(cc[n+]([O-])c2c3c(cccc3[N+]([O-])=O)ccc12)[N+]([O-])=O                                :     23.3930:      3.4700:      2.3972:      1.0728:      2.0508:     YES     : N/A
-:C1c2c(cccc2N)c2ccc([N+]([O-])=O)cc12                                                     :     21.6513:      1.7500:      1.9583:     -0.2083:      4.0456:     YES     : 65817-53-0
-:c12ccccc2cc2c3c1ccc1cc(cc(cc2)c31)[N+]([O-])=O                                           :     24.3781:      3.2400:      2.6455:      0.5945:      3.0640:     YES     : 138542-40-2
-:o1c2c(c3c1c(ccc3)[N+](=O)[O-])cccc2                                                      :     17.9799:     -0.3700:      1.0329:     -1.4029:      3.0383:     YES     : 87812-99-5
-:o1c2c(c3c1cccc3[N+]([O-])=O)cccc2                                                        :     18.7045:      1.1000:      1.2156:     -0.1156:      3.0354:     YES     : 86607-81-0
-:c12cc(ccc1c1c(s2)cccc1)[N+](=O)[O-]                                                      :     14.6635:      2.6600:      0.1971:      2.4629:      7.0322:     YES     : 94764-55-3
-:c1c2c(ccc1[N+](=O)[O-])c1ccc3CCCCc3c1CC2                                                 :     17.9483:     -1.2000:      1.0250:     -2.2250:     10.0671:     YES     : 2243-78-9
-:c12ccc(cc2CCc2cc3CCCCc3cc12)[N+](=O)[O-]                                                 :     12.1525:     -0.2400:     -0.4357:      0.1957:     12.0766:     YES     : 6271-79-0
-:Nc1ccc(c(c1)[N+](=O)[O-])c1ccc(N)cc1                                                     :     12.7766:      2.5100:     -0.2785:      2.7885:      2.0386:     YES     : 141511-31-1
-:Nc1ccc(cc1[N+](=O)[O-])c1ccc(c(c1)[N+](=O)[O-])N                                         :     17.0030:      2.4900:      0.7867:      1.7033:      3.0383:     YES     : 141511-29-7
#:[nH]1c2c(cc(c(c2)[N+]([O-])=O)NC(=O)C)c2ccccc12                                          :     19.5764:     -0.0700:      1.4353:     -1.5053:      6.0903:     YES     : 96014-35-6
#:[nH]1c2c(c3c1ccc(N)c3[N+](=O)[O-])cccc2                                                  :     15.4074:     -0.2700:      0.3846:     -0.6546:      2.0428:     YES     : N/A
#:[nH]1c2c(c3c1c(cc(c3C)[N+]([O-])=O)C)cc(cc2)O                                            :     21.9626:      0.2800:      2.0367:     -1.7567:      6.0783:     YES     : 72917-35-2
#:c1c2c(ccc1[N+]([O-])=O)c1c(cccc1)cc2                                                     :     21.2519:      2.1100:      1.8576:      0.2524:      0.0392:     YES     : 17024-18-9
#:c1(c(F)ccc(c1)F)[N+](=O)[O-]                                                             :      8.9609:     -0.7900:     -1.2401:      0.4501:     12.0205:     YES     : 364-74-9
#:c1([N+]([O-])=O)c2ccc3c(cc(c4ccc(c(c1)[N+](=O)[O-])c2c34)[N+]([O-])=O)[N+](=O)[O-]       :     32.7890:      4.9900:      4.7653:      0.2247:      4.0966:     YES     : 28767-61-5
#:c1c(ccc2c1n(nc2)C)[N+]([O-])=O                                                           :     11.1219:     -1.1000:     -0.6955:     -0.4045:      9.0572:     YES     : 6850-23-3
#:n1c2c(ccc1)cc(cc2)[N+](=O)[O-]                                                           :     12.5982:     -1.0800:     -0.3234:     -0.7566:      1.0348:     YES     : 613-50-3
#:c1c(c(C)cc2c1cccc2)[N+](=O)[O-]                                                          :     11.0664:      0.0000:     -0.7095:      0.7095:      0.0701:     YES     : 1204-72-4
#:c1(c2c(ccc1)cccc2)[N+](=O)[O-]                                                           :     11.7777:     -0.6100:     -0.5302:     -0.0798:      0.0327:     YES     : 86-57-7
#:c1c2ccc3c(ccc4c5c(c(c(c1)[N+](=O)[O-])c2c34)CCCC5)[N+](=O)[O-]                           :     23.8092:      2.4100:      2.5021:     -0.0921:     19.0914:     NO      : 120812-51-3
#:c1(C)c2c(ccc1[N+](=O)[O-])cccc2                                                          :     13.5006:     -0.7000:     -0.0960:     -0.6040:      1.0584:     YES     : 63017-87-8
#:c1(c(O)cc2c3c(ccc2)c2ccccc2c13)[N+](=O)[O-]                                              :     28.6517:      2.2600:      3.7226:     -1.4626:      3.0703:     YES     : 102493-15-2
#:N1C(=O)C(c2c1ccc(c2)[N+](=O)[O-])=O                                                      :     14.1784:     -0.9400:      0.0748:     -1.0148:      4.0745:     YES     : 611-09-6
#:c12c3C=C(c1cc1c(c2ccc3)cc2c(c1)cccc2)[N+](=O)[O-]                                        :     16.2337:      0.9200:      0.5928:      0.3272:      6.0847:     YES     : N/A
#:c1c2ccc3cccc4c5c(c(c(c1)[N+](=O)[O-])c2c34)cccc5                                         :     26.7172:      1.5900:      3.2350:     -1.6450:     13.0747:     NO      : 91259-16-4
#:c1ccc2c(cc3c4c(ccc3)ccc1c24)[N+]([O-])=O                                                 :     23.0401:      3.3900:      2.3083:      1.0817:      6.0567:     YES     : 57835-92-4
#:c1(c2ccc3cccc4c5c(c(cc1)c2c34)CCCC5)[N+]([O-])=O                                         :     18.8772:      0.7800:      1.2591:     -0.4791:     19.0838:     NO      : 120812-47-7
#:c1(ccccc1N)c1ccc(cc1)[N+](=O)[O-]                                                        :     12.9178:     -1.7000:     -0.2429:     -1.4571:      3.0244:     YES     : 6272-52-2
#:c1c([N+]([O-])=O)c(c2c3c(ccc2)c2c(cccc2)c13)[N+](=O)[O-]                                 :     27.4492:      2.6200:      3.4195:     -0.7995:      3.0659:     YES     : 105735-66-8
#:c1c2c3c(c4cc(cc(cc1[N+](=O)[O-])c24)[N+](=O)[O-])cccc3                                   :     27.4577:      2.3200:      3.4217:     -1.1017:      4.0669:     YES     : 102493-21-0
#:c1(cccc2c1nc1c(n2)cccc1)[N+]([O-])=O                                                     :     19.5996:      0.8700:      1.4412:     -0.5712:      9.0443:     YES     : 2876-24-6
#:[nH]1c2c(cc(cc2)[N+](=O)[O-])c2c1cccc2                                                   :     19.3875:      1.1800:      1.3877:     -0.2077:      1.0375:     YES     : 3077-85-8
#:C(=C\c1ccc(C#N)cc1)/c1ccc(cc1)[N+](=O)[O-]                                               :     17.0551:      1.1700:      0.7999:      0.3701:     19.0512:     NO      : 74518-94-8
#:C(=C\c1cc([N+](=O)[O-])ccc1)/c1ccc(cc1)[N+](=O)[O-]                                      :     18.1197:      1.9000:      1.0682:      0.8318:     13.0422:     NO      : N/A
#:C(=C\c1ccc([N+]([O-])=O)cc1)/c1ccc(cc1)[N+](=O)[O-]                                      :     20.4634:      1.9900:      1.6589:      0.3311:     13.0436:     NO      : N/A
#:C(/c1ccc([N+](=O)[O-])cc1)=C/c1cc(C#N)ccc1                                               :     15.4022:      1.0100:      0.3833:      0.6267:     19.0406:     NO      : 159394-72-6
#:c1ccc2c3c1c(cc1cccc(c4c2cccc4)c31)[N+](=O)[O-]                                           :     26.2276:      2.9900:      3.1116:     -0.1216:      6.0718:     YES     : 134998-77-9
#:c1(ccc(c(c1)CC)[N+]([O-])=O)c1ccccc1                                                     :      9.4811:     -1.2700:     -1.1090:     -0.1610:      3.0477:     YES     : N/A
#:c1(cc(C(C)C)c([N+]([O-])=O)c(c1)C(C)C)c1ccccc1                                           :      5.8504:     -1.9600:     -2.0241:      0.0641:      5.1989:     YES     : N/A
#:c1(ccc([N+](=O)[O-])cc1)c1cc(C)cc(c1)C                                                   :     12.4579:     -1.8400:     -0.3588:     -1.4812:      1.0757:     YES     : N/A
#:c1(ccc([N+]([O-])=O)cn1)c1ccc(C(C)(C)C)cc1                                               :      8.3321:     -1.7000:     -1.3986:     -0.3014:      6.1444:     YES     : N/A
#:C(/c1ccc(C(C)C)cc1)=C\c1ccc([N+](=O)[O-])cc1                                             :     12.5558:     -1.0000:     -0.3341:     -0.6659:     15.1110:     NO      : N/A
#:[n+]1(c2c(c(cc1)[N+](=O)[O-])cccc2)[O-]                                                  :     12.2241:      1.9800:     -0.4177:      2.3977:      1.0385:     YES     : 56-57-5
#:c12ccccc1c(c1c3c2ccc2cccc(CC1)c32)[N+]([O-])=O                                           :     18.3469:      0.3000:      1.1254:     -0.8254:      6.0840:     YES     : 97931-39-0
#:c1cc2c(cc1[N+]([O-])=O)C(c1c3c(ccc1)ccc(c23)[N+]([O-])=O)=O                              :     26.4015:      4.6200:      3.1555:      1.4645:      5.0849:     YES     : N/A
#:c1c(cc2C(=O)c3cccc4c3c(c2c1)ccc4[N+]([O-])=O)[N+](=O)[O-]                                :     31.6577:      4.6700:      4.4802:      0.1898:      5.0848:     YES     : N/A
#:n1c2c(ccc1)c1c(c(ccc1)[N+]([O-])=O)cc2                                                   :     18.8200:      2.0800:      1.2447:      0.8353:      1.0539:     YES     : N/A
#:c1cc[n+]([O-])c2c3c(cccc3[N+]([O-])=O)ccc12                                              :     19.3720:      1.1800:      1.3838:     -0.2038:      1.0397:     YES     : N/A
#:c1c2c([n+](cc1)[O-])c1c(c(ccc1)[N+]([O-])=O)cc2                                          :     21.8248:      1.2100:      2.0020:     -0.7920:      1.0525:     YES     : N/A
#:c1(cccc2c3c(cccc3)[n+]([O-])cc12)[N+]([O-])=O                                            :     18.3591:      2.2600:      1.1285:      1.1315:      2.0482:     YES     : N/A
#:c12c(cc3CCc4c5c(cc(c4)[N+](=O)[O-])CCc1c35)CCCC2                                         :      9.3982:      0.6000:     -1.1299:      1.7299:     26.1025:     NO      : 61841-39-2
