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


Hydrogen suppressed graph (HSG) is used in the model

SMILES is used in the model

Data from SMILES-file (#TrainingSet.txt)
Threshold=1
The number of active SMILES attributes (ASA) =136

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

e1 (Morgans connectivity of first order) are used
nn (nearest neghbors codes) 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%) =57

Defect of Split = 58.3838

Intercept (c0) and slope (c1) calculated for each set individually:
Training set   : c0=   1.90406 c1=   0.06858
InvTraining set: c0=   1.89840 c1=   0.05231
Calibration set: c0=   1.96540 c1=   0.09187

Slope and intesept calculated with training set give the model:

Endpoint =   1.9040630 ( 0.0063041) +    0.0685818 ( 0.0007683) * 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

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= -0.4 Max=  3.5 Middle=  1.5

n           =      30
r2          =    0.6436
r02         =    0.0045
rr02        =    0.6068
(r2-r02)/r2 =    0.9930 should be < 0.1 [1]
(r2-rr02)/r2=    0.0573 should be < 0.1 [1]
k           =    0.9317 should be 0.85 <  k < 1.15 [1]
kk          =    1.0261 should be 0.85 < kk < 1.15 [1]
Rm2(test)   =    0.1291 should be > 0.5 [2]

n           =      30
r2          =    0.6436
r02         =    0.6068
rr02        =    0.0045
(r2-r02)/r2 =    0.0573 should be < 0.1 [1]
(r2-rr02)/r2=    0.9930 should be < 0.1 [1]
k           =    1.0261 should be 0.85 <  k < 1.15 [1]
kk          =    0.9317 should be 0.85 < kk < 1.15 [1]
R*m2(test)  =    0.5200 should be > 0.5 [2]

Average Rm2 = 0.3246 should be larger 0.5 [3]
Delta Rm2 = 0.3910 should be lower 0.2 [3]
$$$
        :  n :  R2   :  CCC  :  IIC  :  CII  :  Q2   : 5-fold:  Q2F1 :  Q2F2 :  Q2F3 : <Rm2> :  RMSE  :    MAE :  F     
ActivTRN:  97: 0.4530: 0.6236: 0.6071: 0.7467: 0.4308: 0.4320:       :       :       :       :   0.581:   0.476:       79
Pass TRN:  94: 0.2915: 0.5089: 0.5394: 0.7436: 0.2604: 0.2669:       :       :       :       :   0.721:   0.584:       38
Calib   :  30: 0.6436: 0.7067: 0.8019: 0.8275: 0.5856: 0.5678: 0.6012: 0.6012: 0.7497: 0.3246:   0.411:   0.313:       51

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 ] =       2.6072
 :SMILES                                                                                              :   DCW(1,15):        Expr:        Calc:   Expr-Calc:DefectSMILES: Dom.Applic.: Blk/All : ID 
+:O=Cc1occc1                                                                                          :     0.03803:      1.6530:      1.9067:     -0.2537:      3.0752: Outlier    :        0: 98-01-1
+:O=[N+]([O-])c1ccc(NCCO)c(OCCO)c1                                                                    :     6.39927:      3.1870:      2.3429:      0.8441:      0.1998: OK         :        0: 59820-43-8
+:O=C([O-])C[N+](C)(C)C                                                                               :    11.72212:      2.8860:      2.7080:      0.1780:      1.0657: OK         :        0: 107-43-7
+:O=C(OCC=C)CC(C)C                                                                                    :     1.43212:      1.7920:      2.0023:     -0.2103:      0.0623: OK         :        0: 2835-39-4
+:O=C3c1cc(ccc1c2c3(cc(cc2[N+](=O)[O-])[N+](=O)[O-]))[N+](=O)[O-]                                     :     8.95916:      1.8860:      2.5185:     -0.6325:      0.3660: OK         :        0: 129-79-3
+:C2(=C(C3(C1C(C(C(C1Cl)Cl)Cl)C2(C3(Cl)Cl)Cl)Cl)Cl)Cl                                                 :   -24.32325:     -0.4150:      0.2359:     -0.6509:      5.1847: Outlier    :        0: 39765-80-5
+:O=C3N(c1ccccc1)N(c2ccccc2)C(=O)C3CCCC                                                               :    -5.67906:      2.0000:      1.5146:      0.4854:      0.2563: OK         :        0: 50-33-9
+:O=C1c4ccccc4(C(=O)C1c2nc3ccccc3(cc2))                                                               :     0.09760:      1.5850:      1.9108:     -0.3258:      0.2907: OK         :        0: 8003-22-3
+:c1ccc(cc1)CC                                                                                        :    -5.67031:      1.8750:      1.5152:      0.3598:      0.0969: OK         :        0: 100-41-4
+:O=P(Oc1cccc(c1)C)(Oc2cccc(c2)C)Oc3cccc(c3)C                                                         :     6.89777:      2.3010:      2.3771:     -0.0761:      3.3159: Outlier    :        0: 1330-78-5
+:N=C(Nc1ccccc1)Nc2ccccc2                                                                             :    -1.16456:      1.5850:      1.8242:     -0.2392:      0.2000: OK         :        0: 102-06-7
+:O=C2NCNC(=O)C2(c1ccccc1)CC                                                                          :     6.20464:      1.3630:      2.3296:     -0.9666:      1.1647: OK         :        0: 125-33-7
+:O=S(=O)(O)c2cc(N)ccc2(C=Cc1ccc(N)cc1S(=O)(=O)O)                                                     :    17.81288:      3.2840:      3.1257:      0.1583:      4.3264: Outlier    :        0: 7336-20-1
+:O=C(Nc1ccc(O)cc1)C                                                                                  :     3.48807:      1.7890:      2.1433:     -0.3543:      0.1255: OK         :        0: 103-90-2
+:O=C(Nc1cccc(c1)[N+](=O)[O-])c3cc4ccccc4(c(N=Nc2cc(ccc2(OC))[N+](=O)[O-])c3(O))                      :     7.94487:      2.3630:      2.4489:     -0.0859:      0.5040: OK         :        0: 6471-49-4
+:O=C(O)C(N)(C)Cc1ccc(O)c(O)c1                                                                        :     9.49727:      2.3770:      2.5554:     -0.1784:      0.1578: OK         :        0: 41372-08-1
+:n1ccccc1OC(C)COc3ccc(Oc2ccccc2)cc3                                                                  :    -2.83299:      1.3710:      1.7098:     -0.3388:      0.2909: OK         :        0: 95737-68-1
+:O=C(N=S(=O)(O)c1ncccc1(OCC(F)(F)F))Nc2nc(OC)cc(n2)OC                                                :    11.89989:      3.0220:      2.7202:      0.3018:      2.3990: OK         :        0: 199119-58-9
+:n1c(nc(cc1C)C)Nc2ccccc2                                                                             :    -0.08407:      1.7360:      1.8983:     -0.1623:      0.1787: OK         :        0: 53112-28-0
+:FC(F)(F)c2cc(ccc2(N=C(n1cncc1)COCCC))Cl                                                             :   -11.95010:      0.6130:      1.0845:     -0.4715:      1.3223: OK         :        0: 68694-11-1
+:O=C(NN(C(=O)c1ccccc1)C(C)(C)C)c2ccc(cc2)Cl                                                          :    -7.83114:      0.7430:      1.3670:     -0.6240:      0.2524: OK         :        0: 112226-61-6
+:Oc1ccccc1c2ccccc2                                                                                   :     1.53648:      3.1920:      2.0094:      1.1826:      0.1691: OK         :        0: 90-43-7
+:O=S(=O)(Nc1nc2c(OC)cnc(OC)n2(n1))c3c(OCC(F)F)cccc3C(F)(F)F                                          :    -0.97403:      2.7120:      1.8373:      0.8747:      5.4763: Outlier    :        0: 219714-96-2
+:O=C(c1cccc(c1)C)N(CC)CC                                                                             :    -1.62542:      2.0000:      1.7926:      0.2074:      0.1261: OK         :        0: 134-62-3
+:O=C1C4=C(C(=O)N1c3cc2c(OCC(=O)N2CC#C)cc3(F))CCCC4                                                   :     5.30930:      2.2940:      2.2682:      0.0258:      1.2963: OK         :        0: 103361-09-7
+:O=C1C(=C(C=NN1C(C)(C)C)SCc2ccc(cc2)C(C)(C)C)Cl                                                      :   -17.26040:      1.4100:      0.7203:      0.6897:      1.2335: OK         :        0: 96489-71-3
+:O=C(O)COc1ccc(cc1C)Cl                                                                               :     4.76135:      1.5320:      2.2306:     -0.6986:      0.1364: OK         :        0: 94-74-6
+:O(Cc1ccccc1C)C3CC2(OC3(C)(CC2))C(C)C                                                                :    -3.52063:      1.6990:      1.6626:      0.0364:      1.2065: OK         :        0: 87818-31-3
+:N#CC(OC(=O)C1C(C(C(Br)(Br)Br)Br)C1(C)(C))c3cccc(Oc2ccccc2)c3                                        :   -23.65784:      0.0000:      0.2816:     -0.2816:      5.3421: Outlier    :        0: 66841-25-6
+:Fc2c(ncnc2(Oc1ccccc1Cl))Oc4ccccc4(C(=NOC)C3=NOCCO3)                                                 :     1.98236:      2.2120:      2.0400:      0.1720:      1.4122: OK         :        0: 361377-29-9
+:O=C(Nc1ccc(O)c(c1Cl)Cl)C2(C)(CCCCC2)                                                                :     2.41529:      3.0540:      2.0697:      0.9843:      0.1910: OK         :        0: 126833-17-8
+:O=[N+]([O-])c1cc(c(c(c1(NC(CC)CC))[N+](=O)[O-])C)C                                                  :     1.01604:      1.5930:      1.9737:     -0.3807:      0.2394: OK         :        0: 40487-42-1
+:n1ccn(c1)CC(OCC=C)c2ccc(cc2Cl)Cl                                                                    :    -4.32336:      1.3160:      1.6076:     -0.2916:      0.2134: OK         :        0: 35554-44-0
+:O=C3N(Nc1ccccc1)C(=NC3(c2ccccc2)C)SC                                                                :   -15.57375:      0.8080:      0.8360:     -0.0280:      0.2725: OK         :        0: 161326-34-7
+:FC(F)C(F)(F)OCC(c1ccc(cc1Cl)Cl)Cn2ncnc2                                                             :   -12.28920:      0.6130:      1.0612:     -0.4482:      2.3435: OK         :        0: 112281-77-3
+:O=C4OC(c2ccc(Oc1ccccc1)cc2)(C(=O)N4(Nc3ccccc3))C                                                    :    -5.62603:      0.6270:      1.5182:     -0.8912:      0.3542: OK         :        0: 131807-57-3
+:O=C(NCc1ccc(cc1)C(C)(C)C)c2c(c(nn2C)CC)Cl                                                           :   -11.46492:      0.8330:      1.1178:     -0.2848:      0.2307: OK         :        0: 119168-77-3
+:N#CC(OC(=O)C(Nc1ccc(cc1Cl)C(F)(F)F)C(C)C)c3cccc(Oc2ccccc2)c3                                        :   -11.87595:      1.6990:      1.0896:      0.6094:      0.4961: OK         :        0: 69409-94-5
+:O=[N+]([O-])c1cc(c(N)c(c1)Cl)Cl                                                                     :    -0.44542:      0.6990:      1.8735:     -1.1745:      0.1813: OK         :        0: 99-30-9
+:O=C1c3ccccc3(C(=O)c2c1c(N)c(cc2Br)Br)                                                               :    -4.35228:      2.1760:      1.6056:      0.5704:      0.2682: OK         :        0: 81-49-2
+:Oc1ccc(N)cc1(N)                                                                                     :     1.17888:      2.3010:      1.9849:      0.3161:      0.1292: OK         :        0: 137-09-7
+:O=C(OC1C(=C(C(=O)C1)CC=C)C)C2C(C=C(C)C)C2(C)(C)                                                     :    -3.17815:      2.7740:      1.6861:      1.0879:      1.1683: OK         :        0: 28434-00-6
+:O=C(O)c3c(Oc1nc(OC)cc(n1)OC)cccc3(Oc2nc(OC)cc(n2)OC)                                                :    14.69057:      1.8570:      2.9116:     -1.0546:      0.3557: OK         :        0: 125401-92-5
+:O=[N+]([O-])c1cc(cc(c1(NC(C)CC))[N+](=O)[O-])C(C)(C)C                                               :    -2.45958:      1.0000:      1.7354:     -0.7354:      0.2498: OK         :        0: 33629-47-9
+:O=C(Nc2ccccc2(c1ccc(cc1)Cl))c3cccnc3Cl                                                              :    -0.50640:      3.0230:      1.8693:      1.1537:      0.2962: OK         :        0: 188425-85-6
+:O=S(=O)(Oc1ccc2OC(OCC)C(c2(c1))(C)C)C                                                               :     7.69385:      2.2790:      2.4317:     -0.1527:      2.2148: OK         :        0: 26225-79-6
+:O=C1N(N=C(N1C(F)F)C)c2cc(NS(=O)(=O)C)c(cc2Cl)Cl                                                     :     0.95531:      2.6070:      1.9696:      0.6374:      4.2858: Outlier    :        0: 122836-35-5
+:O=C(NC(C#C)(C)C)c1cc(cc(c1)Cl)Cl                                                                    :    -5.75059:      1.0900:      1.5097:     -0.4197:      0.1661: OK         :        0: 23950-58-5
+:O=C(OCCCCC)COc1cc(c(F)cc1Cl)N2C(=O)C3=C(C2(=O))CCCC3                                                :     5.92503:      2.8220:      2.3104:      0.5116:      1.2880: OK         :        0: 87546-18-7
+:O=C(Nc1cccc(OC(C)C)c1)c2ccccc2C(F)(F)F                                                              :    -5.37587:      1.6430:      1.5354:      0.1076:      0.3411: OK         :        0: 66332-96-5
+:N#Cc2c(c1ccc(cc1)Cl)n(c(c2Br)C(F)(F)F)COCC                                                          :   -13.57210:      1.3820:      0.9733:      0.4087:      1.3479: OK         :        0: 122453-73-0
+:O=C(O)C(Oc1ccc(cc1Cl)Cl)C                                                                           :     1.43371:      1.5440:      2.0024:     -0.4584:      0.1469: OK         :        0: 15165-67-0
+:O=C1OC(C=C)(C(=O)N1c2cc(cc(c2)Cl)Cl)C                                                               :     3.05730:      2.3010:      2.1137:      0.1873:      0.1889: OK         :        0: 50471-44-8
+:N#CCNC(=O)c1cnccc1C(F)(F)F                                                                          :     0.96782:      1.8590:      1.9704:     -0.1114:      0.2604: OK         :        0: 158062-67-0
+:O=C(O)C2CC2(C(=O)Nc1ccc(cc1Cl)Cl)                                                                   :     8.86783:      1.7370:      2.5122:     -0.7752:      0.1829: OK         :        0: 113136-77-9
+:O=C(N(c1c(cccc1CC)CC)COCCCC)CCl                                                                     :    -4.62454:      1.2430:      1.5869:     -0.3439:      0.1664: OK         :        0: 23184-66-9
+:O=C(Nc1ccccc1)Nc2cnns2                                                                              :     4.01142:      1.5380:      2.1792:     -0.6412:      4.1674: Outlier    :        0: 51707-55-2
+:OC(c1ccc(cc1)Cl)(c2ccc(cc2)Cl)C(Cl)(Cl)Cl                                                           :    -6.24751:      1.9820:      1.4756:      0.5064:      2.2325: OK         :        0: 115-32-2
+:O=C(Nc1nc(OC)cc(n1)OC)NS(=O)(=O)c2ncccc2S(=O)(=O)CC                                                 :    16.18943:      3.1180:      3.0144:      0.1036:      4.3075: Outlier    :        0: 122931-48-0
+:O=C(OC(C)CCCCCC)c1nc(c(c(N)c1Cl)Cl)Cl                                                               :    -2.57583:      1.8630:      1.7274:      0.1356:      0.2011: OK         :        0: 26952-20-5
+:O=C1N(N=C2N1CCCC2)c3cc(OCC#C)c(cc3Cl)Cl                                                             :    -5.55444:      1.3840:      1.5231:     -0.1391:      0.2248: OK         :        0: 68049-83-2
+:O=[N+]([O-])c2cc(c(c(c2(Nc1ncc(cc1Cl)C(F)(F)F))[N+](=O)[O-])Cl)C(F)(F)F                             :    -4.16216:      0.5800:      1.6186:     -1.0386:      0.5519: OK         :        0: 79622-59-6
+:N#Cc1c[nH]cc1c3cccc2OC(F)(F)Oc23                                                                    :    -4.76008:      1.8450:      1.5776:      0.2674:      2.3017: OK         :        0: 131341-86-1
+:O=C2N(c1ccccc1)CSC(=NC(C)(C)C)N2C(C)C                                                               :    -9.23553:      1.1140:      1.2707:     -0.1567:      1.2035: OK         :        0: 69327-76-0
+:O=C(OC)N(C(=O)N2N=C3c1ccc(cc1CC3(OC2)(C(=O)OC))Cl)c4ccc(OC(F)(F)F)cc4                               :    -8.82983:      0.9290:      1.2985:     -0.3695:      2.4715: OK         :        0: 173584-44-6
+:N#Cc1c(cccc1Cl)Cl                                                                                   :    -4.93233:      0.6990:      1.5658:     -0.8668:      0.1322: OK         :        0: 1194-65-6
+:O=C(OCc1c(F)c(F)c(c(F)c1(F))C)C2C(C=C(C(F)(F)F)Cl)C2(C)(C)                                          :   -13.33756:      0.3980:      0.9893:     -0.5913:      5.4312: Outlier    :        0: 79538-32-2
+:O=C(O)COc1ccc(cc1)Cl                                                                                :     5.62441:      2.1210:      2.2898:     -0.1688:      0.1273: OK         :        0: 122-88-3
+:N#CN=C2N(Cc1cnc(cc1)Cl)CCS2                                                                         :    -1.35643:      2.0910:      1.8110:      0.2800:      1.1892: OK         :        0: 111988-49-9
+:O=[N+]([O-])c1cc(cc(c1N(CC)CCCC)[N+](=O)[O-])C(F)(F)F                                               :    -3.16619:      2.7180:      1.6869:      1.0311:      0.3458: OK         :        0: 1861-40-1
+:N#Cc3ccccc3(Oc2ncnc(Oc1ccccc1C(=COC)C(=O)OC)c2)                                                     :     3.78970:      2.6470:      2.1640:      0.4830:      0.3645: OK         :        0: 131860-33-8
+:O=C(O)CCCOc1ccc(cc1Cl)Cl                                                                            :     0.43699:      1.1990:      1.9340:     -0.7350:      0.1555: OK         :        0: 94-82-6
+:O=C(OC(C)(C)C)c1ccc(cc1)CON=Cc3c(nn(c3(Oc2ccccc2))C)C                                               :    -3.94560:      1.5470:      1.6335:     -0.0865:      0.3354: OK         :        0: 134098-61-6
+:O=C(NC(=O)c1c(F)cccc1(F))Nc2ccc(cc2)CON=C(c3ccc(cc3)Cl)C4CC4                                        :    -3.98783:      2.3010:      1.6306:      0.6704:      2.4351: OK         :        0: 113036-88-7
+:O=C(OCCOCCCC)COc1ccc(cc1Cl)Cl                                                                       :     2.83478:      2.6390:      2.0985:      0.5405:      0.1715: OK         :        0: 1929-73-3
+:n1c(OP(OCC)(OCC)=S)cc(nc1C(C)C)C                                                                    :     0.92090:      2.3260:      1.9672:      0.3588:      4.1820: Outlier    :        0: 333-41-5
+:N#Cc2ccc(Oc1ccc(OC(C(=O)OCCCC)C)cc1)c(F)c2                                                          :    -5.98310:      1.7820:      1.4937:      0.2883:      1.2982: OK         :        0: 122008-85-9
+:O=C(Oc1cccc(c1)NC(=O)OC)Nc2cccc(c2)C                                                                :     3.39091:      2.5640:      2.1366:      0.4274:      0.2441: OK         :        0: 13684-63-4
+:N#CC(OC(=O)C(c1ccc(cc1)Cl)C(C)C)c3cccc(Oc2ccccc2)c3                                                 :   -10.20683:      1.3980:      1.2041:      0.1939:      0.3546: OK         :        0: 66230-04-4
+:O=C(N(C(=O)C)CCN(C(=O)C)C(=O)C)C                                                                    :    11.48593:      1.3980:      2.6918:     -1.2938:      0.1042: OK         :        0: 10543-57-4
+:N#Cc1c([nH]c(c1Br)C(F)(F)F)c2ccc(cc2)Cl                                                             :   -12.57053:      0.7160:      1.0420:     -0.3260:      2.3257: OK         :        0: 122454-29-9
+:O=C(O)C(CC)CCCC                                                                                     :     2.06876:      1.7850:      2.0459:     -0.2609:      0.0513: OK         :        0: 149-57-5
+:Nc1c(cccc1C)C                                                                                       :    -1.71986:      2.4910:      1.7861:      0.7049:      0.1173: OK         :        0: 87-62-7
+:O=C(OC)c1c(c(c(C(=O)OC)c(c1Cl)Cl)Cl)Cl                                                              :     3.49865:      3.3980:      2.1440:      1.2540:      0.1956: OK         :        0: 1861-32-1
+:O=C1NC(=O)C(N1)(c2ccccc2)c3ccccc3                                                                   :     8.83670:      2.0870:      2.5101:     -0.4231:      1.2300: OK         :        0: 57-41-0
+:Oc1ccc2c(c1)CCC3C2CCC4(C)(C(O)CCC34)                                                                :    -8.05398:      0.5000:      1.3517:     -0.8517:      0.2255: OK         :        0: 50-28-2
+:Oc1ccc(cc1C)C                                                                                       :     1.25533:      2.7320:      1.9902:      0.7418:      0.1049: OK         :        0: 105-67-9
+:O=P(OCCCC)(OCCCC)OCCCC                                                                              :     2.08173:      2.3980:      2.0468:      0.3512:      3.1072: Outlier    :        0: 126-73-8
+:Oc1cc(c(c(c1)C)Cl)C                                                                                 :     0.24666:      3.0970:      1.9210:      1.1760:      0.1174: OK         :        0: 88-04-0
+:OC(c2ccnc1ccc(OC)cc12)C4N3CCC(C=C)(CC3)C4                                                           :    -1.55447:      2.3010:      1.7975:      0.5035:      0.2737: OK         :        0: 130-89-2
+:Fc2ccc(Oc1ccc(c(c1)Cl)Cl)c(c2)CNC                                                                   :    -4.27389:      2.1760:      1.6110:      0.5650:      1.2552: OK         :        0: 289716-94-5
+:O=C3c5ccc1OC(C(=C)C)Cc1c5(OC4COc2cc(OC)c(OC)cc2C34)                                                 :    -0.55849:      1.7780:      1.8658:     -0.0878:      2.3516: OK         :        0: 83-79-4
+:OC(Cc1ccccc1)CC(C)C                                                                                 :    -1.40403:      1.6020:      1.8078:     -0.2058:      0.1186: OK         :        0: 7779-78-4
+:O=C(OCC(C)(C)C(OC(=O)C(C)C)C(C)C)C(C)C                                                              :    -4.21458:      2.0000:      1.6150:      0.3850:      0.1370: OK         :        0: 6846-50-0
+:NCCN                                                                                                :     1.08465:      2.0000:      1.9785:      0.0215:      0.0474: OK         :        0: 107-15-3
+:Oc1cccnc1(N)                                                                                        :     2.62962:      1.4770:      2.0844:     -0.6074:      0.1092: OK         :        0: 16867-03-1
+:c1cc(ccc1Br)Br                                                                                      :   -11.29889:      1.0000:      1.1292:     -0.1292:      0.1169: OK         :        0: 106-37-6
-:O=C1OC(=O)c2c1c(c(c(c2Cl)Cl)Cl)Cl                                                                   :     3.49413:      1.9730:      2.1437:     -0.1707:      0.1818: OK         :        0: 117-08-8
-:O=C(OCC(C)(COC(=O)NC(C)C)CCC)N                                                                      :    -1.23475:      2.0000:      1.8194:      0.1806:      0.1395: OK         :        0: 78-44-4
-:O=C(O)C1=CN(c2nc(ccc2(C1(=O)))C)CC                                                                  :    10.01240:      1.8860:      2.5907:     -0.7047:      0.1662: OK         :        0: 389-08-2
-:N#CC(=C)C                                                                                           :    -1.55212:      1.1760:      1.7976:     -0.6216:      0.0450: OK         :        0: 126-98-7
-:OCC(CO)(CBr)CBr                                                                                     :    -2.48112:      2.5850:      1.7339:      0.8511:      2.0697: OK         :        0: 3296-90-0
-:C=C(C)CCl                                                                                           :    -0.79177:      2.4770:      1.8498:      0.6272:      0.0313: OK         :        0: 563-47-3
-:C(C(Cl)(Cl)Cl)(Cl)(Cl)Cl                                                                            :   -14.93845:      1.9730:      0.8796:      1.0934:      2.0790: OK         :        0: 67-72-1
-:O=C1CC2(CC2(C1C))(C(C)C)                                                                            :    -3.89513:      1.3980:      1.6369:     -0.2389:      1.1022: OK         :        0: 76231-76-0
-:O=C(O)C1C(C(=O)O)C2(C(=C(C1(C2(Cl)Cl)Cl)Cl)Cl)Cl                                                    :    -9.62401:      2.2840:      1.2440:      1.0400:      5.1657: Outlier    :        0: 115-28-6
-:O=C1C(=C(C)C)CCC(C)C1                                                                               :    -0.62425:      0.9720:      1.8613:     -0.8893:      0.0803: OK         :        0: 89-82-7
-:O=C(C(=O)C)C                                                                                        :     4.18008:      1.9540:      2.1907:     -0.2367:      0.0426: OK         :        0: 431-03-8
-:O=P(OC)(OC)C                                                                                        :     6.98602:      3.0000:      2.3832:      0.6168:      3.0626: Outlier    :        0: 756-79-6
-:C(C(=C(Cl)Cl)Cl)(=C(Cl)Cl)Cl                                                                        :    -8.88696:      0.3980:      1.2946:     -0.8966:      0.0977: OK         :        0: 87-68-3
-:CC(Cl)(Cl)Cl                                                                                        :    -8.47823:      3.4880:      1.3226:      2.1654:      0.0529: OK         :        0: 71-55-6
-:OCCOCCOCCO                                                                                          :    11.33313:      3.1870:      2.6813:      0.5057:      0.0636: OK         :        0: 112-27-6
-:O(c1c(c(c(c(c1Cl)Cl)Cl)Cl)Cl)C                                                                      :    -1.21668:      1.6020:      1.8206:     -0.2186:      0.1631: OK         :        0: 1825-21-4
-:O=[N+]([O-])c1ccccc1Cl                                                                              :     0.76248:      0.6850:      1.9564:     -1.2714:      0.1415: OK         :        0: 88-73-3
-:O=C(O)CNCP(=O)(O)O                                                                                  :    14.15350:      2.9830:      2.8747:      0.1083:      3.0890: Outlier    :        0: 1071-83-6
-:OC1C=CC5C4N(C)CCC25(c3c(OC12)c(OC)ccc3C4)                                                           :    -2.99904:      1.4770:      1.6984:     -0.2214:      4.2448: Outlier    :        0: 76-57-3
-:N#CSCSC#N                                                                                           :   -21.62019:      0.6020:      0.4213:      0.1807:      0.1224: OK         :        0: 6317-18-6
-:O(c2cccc(OCC1OC1)c2)CC3OC3                                                                          :    -0.82485:      2.0000:      1.8475:      0.1525:      0.1814: OK         :        0: 101-90-6
-:O[Si](O)(C1CCCC1)C2CCCC2                                                                            :     3.58514:      1.6020:      2.1499:     -0.5479:      3.0952: Outlier    :        0: 211495-85-1
-:O=Cc1ccccc1                                                                                         :     0.96468:      2.6020:      1.9702:      0.6318:      0.0977: OK         :        0: 100-52-7
-:C(=C(C)C)Cl                                                                                         :    -0.52634:      2.0970:      1.8680:      0.2290:      0.0341: OK         :        0: 513-37-1
-:c1ccc2cc3ccccc3(cc2(c1))                                                                            :    -4.76307:      0.7890:      1.5774:     -0.7884:      0.2132: OK         :        0: 120-12-7
-:O=P(OC)(OC)N1CCOCC1                                                                                 :     7.52650:      2.3010:      2.4202:     -0.1192:      3.0952: Outlier    :        0: 597-25-1
-:C=1(C(=C(C(C=1Cl)(Cl)Cl)Cl)Cl)Cl                                                                    :    -9.38903:      1.2790:      1.2601:      0.0189:      1.1074: OK         :        0: 77-47-4
-:O=C1N(C(=O)C2CC=CCC12)SC(C(Cl)Cl)(Cl)Cl                                                             :    -1.11636:      1.7610:      1.8275:     -0.0665:      2.1538: OK         :        0: 2425-06-1
-:O=C(O)c1ccc(cc1)[N+](=O)[O-]                                                                        :     5.06769:      1.6850:      2.2516:     -0.5666:      0.1597: OK         :        0: 62-23-7
-:O=C(OC1C(=C(C(=O)C1)CC#C)C)C2C(C=C(C)C)C2(C)(C)                                                     :    -4.66281:      1.8980:      1.5843:      0.3137:      1.1724: OK         :        0: 23031-36-9
-:N#CC(=NOC)C(=O)NC(=O)NCC                                                                            :     6.68714:      2.3500:      2.3627:     -0.0127:      0.1181: OK         :        0: 57966-95-7
-:O=C(NN(C(=O)c1cc(cc(c1)C)C)C(C)(C)C)c2cccc(OC)c2C                                                   :    -2.76773:      1.8410:      1.7142:      0.1268:      0.2771: OK         :        0: 161050-58-4
-:O=C(NC1CCCCC1)N3C(=O)SC(c2ccc(cc2)Cl)C3C                                                            :    -7.08460:      0.8450:      1.4182:     -0.5732:      1.2425: OK         :        0: 78587-05-0
-:O=C(O)C(N)CCP(=O)(O)C                                                                               :    10.63313:      2.0090:      2.6333:     -0.6243:      3.0924: Outlier    :        0: 77182-82-2
-:O=C(OCC#C)C(Oc2ccc(Oc1ncc(cc1(F))Cl)cc2)C                                                           :    -9.79538:     -0.0360:      1.2323:     -1.2683:      2.2724: OK         :        0: 105512-06-9
-:O=C(OCC)COc1cc(c(F)cc1Cl)c2nn(c(OC(F)F)c2Cl)C                                                       :    -3.73336:      2.6590:      1.6480:      1.0110:      3.3269: Outlier    :        0: 129630-19-9
-:O=C1C(=C(O)CC(C1)C2CCOCC2)C(=NOCC=CCl)CC                                                            :     3.74706:      2.5830:      2.1610:      0.4220:      0.1696: OK         :        0: 149979-41-9
-:O1CC(OC12(CCC(CC2)C(C)(C)C))CN(CC)CCC                                                               :    -6.02244:      0.9690:      1.4910:     -0.5220:      0.1540: OK         :        0: 118134-30-8
-:N(C(=S)S)CCNC(=S)S                                                                                  :    -5.81444:      1.7850:      1.5053:      0.2797:      8.0980: Outlier    :        0: 9006-42-2
-:O=S(=O)(NCC)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F                               :   -21.78624:     -0.3010:      0.4099:     -0.7109:      9.7874: Outlier    :        0: 4151-50-2
-:O=S1OCC2C(CO1)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl                                                       :   -13.70487:      1.2550:      0.9642:      0.2908:      5.1976: Outlier    :        0: 115-29-7
-:n1c(OP(OC)(OC)=S)c(cc(c1Cl)Cl)Cl                                                                    :    -1.59770:      2.3980:      1.7945:      0.6035:      5.1829: Outlier    :        0: 5598-13-0
-:O=C(c2cccc1nnsc12)SC                                                                                :    -6.92829:      2.1000:      1.4289:      0.6711:      4.1661: Outlier    :        0: 135158-54-2
-:O=[N+]([O-])N=C1N(C)COCN1Cc2cnc(Cl)s2                                                               :    -0.80946:      2.5170:      1.8485:      0.6685:      5.1851: Outlier    :        0: 153719-23-4
-:OC(C(Oc1ccc(cc1)Cl)n2ncnc2)C(C)(C)C                                                                 :   -12.17977:      2.0790:      1.0688:      1.0102:      0.2177: OK         :        0: 55219-65-3
-:O=C(OC(C(=O)OCC=C)(C)C)c1cc(ccc1Cl)N2C(=O)C=C(N(C2(=O))C)C(F)(F)F                                   :     4.88330:      2.3860:      2.2390:      0.1470:      0.3784: OK         :        0: 134605-64-4
-:O=C(OCC#CI)NCCCC                                                                                    :     1.64921:      1.3980:      2.0172:     -0.6192:      3.0708: Outlier    :        0: 55406-53-6
-:O=C(O)c2cccnc2(C(=NNC(=O)Nc1cc(F)cc(F)c1)C)                                                         :     5.17493:      3.1800:      2.2590:      0.9210:      2.2887: OK         :        0: 109293-97-2
-:O=C(NC)C(CC)(CCC)CCC                                                                                :    -6.01183:      0.4770:      1.4918:     -1.0148:      0.0835: OK         :        0: 105726-67-8
-:O=C2N(C(=O)C3C1C=CC(C1)C23)CC(CC)CCCC                                                               :    -1.28916:      2.1140:      1.8157:      0.2983:      0.1557: OK         :        0: 113-48-4
-:O=[N+]([O-])c1cc(cc(c1N(CCC)CCC)[N+](=O)[O-])S(=O)(=O)N                                             :    10.86408:      2.4410:      2.6491:     -0.2081:      3.2763: Outlier    :        0: 19044-88-3
-:O=C2NN=C(C)CN2(N=Cc1cnccc1)                                                                         :    -1.80138:      1.5120:      1.7805:     -0.2685:      0.1557: OK         :        0: 123312-89-0
-:n1c(nc(cc1C)C2CC2)Nc3ccccc3                                                                         :    -2.10672:      2.7290:      1.7596:      0.9694:      0.2075: OK         :        0: 121552-61-2
-:O=P(OC=C(Cl)Cl)(OC)OC                                                                               :     5.68502:      1.1760:      2.2940:     -1.1180:      3.0963: Outlier    :        0: 62-73-7
-:O=C(Oc1cccc(c1)NC(=O)OCC)Nc2ccccc2                                                                  :     1.77147:      2.3800:      2.0256:      0.3544:      0.2437: OK         :        0: 13684-56-5
-:O=S(=O)(NCCSP(OC(C)C)(OC(C)C)=S)c1ccccc1                                                            :    11.82073:      2.0000:      2.7147:     -0.7147:      8.2211: Outlier    :        0: 741-58-2
-:O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F                                            :   -17.06005:      1.6990:      0.7341:      0.9649:      5.6764: Outlier    :        0: 3825-26-1
-:N#Cc1nn(c(N)c1S(=O)C(F)(F)F)c2c(cc(cc2Cl)C(F)(F)F)Cl                                                :   -22.18498:     -0.4320:      0.3826:     -0.8146:      3.4804: Outlier    :        0: 120068-37-3
-:O=C1C(=NN=C(N1(N))SC)C(C)(C)C                                                                       :   -19.41555:      0.0970:      0.5725:     -0.4755:      1.1324: OK         :        0: 21087-64-9
-:O=C(N(c1c(csc1C)C)C(C)COC)CCl                                                                       :     0.21415:      1.6030:      1.9187:     -0.3157:      3.1437: Outlier    :        0: 87674-68-8
-:O=C1N=C(N(N1)C(C)C)Cl                                                                               :    -1.32252:      3.1610:      1.8134:      1.3476:      0.0808: OK         :        0: 42509-62-6
-:O=C(N(CCC)CCC)SCC                                                                                   :    -2.61126:      2.0790:      1.7250:      0.3540:      1.0714: OK         :        0: 759-94-4
-:O=[N+]([O-])NC(=NC)NCC1COCC1                                                                        :     7.05308:      3.4990:      2.3878:      1.1112:      1.1314: OK         :        0: 165252-70-0
-:O=C(OC)c1c(nn(c1S(=O)(=O)NC(=O)Nc2nc(OC)cc(n2)OC)C)Cl                                               :    16.16490:      2.0640:      3.0127:     -0.9487:      3.2888: Outlier    :        0: 100784-20-1
-:Fc1ccc(cc1)[Si](c2ccc(F)cc2)(C)Cn3ncnc3                                                             :   -14.64564:      1.7400:      0.8996:      0.8404:      5.3067: Outlier    :        0: 85509-19-9
-:O=C(c1ccc(cc1[N+](=O)[O-])S(=O)(=O)C)C2C(=O)CCCC2(=O)                                               :     9.30769:      1.0950:      2.5424:     -1.4474:      2.2662: OK         :        0: 104206-82-8
-:O=C1N(CCS1)P(=O)(OCC)SC(C)CC                                                                        :    -0.30486:      1.5610:      1.8832:     -0.3222:      6.1281: Outlier    :        0: 98886-44-3
-:O=C(OCN1C(=O)N(CC#C)CC1(=O))C2C(C=C(C)C)C2(C)(C)                                                    :    -1.60257:      2.7860:      1.7942:      0.9918:      1.1860: OK         :        0: 72963-72-5
-:O=[N+]([O-])c1c(c(c(c(c1Cl)Cl)Cl)Cl)Cl                                                              :    -3.19001:      2.0000:      1.6853:      0.3147:      0.1930: OK         :        0: 82-68-8
-:n1c(nc(nc1N)NC2CC2)N                                                                                :     0.96974:      0.4770:      1.9706:     -1.4936:      0.1510: OK         :        0: 66215-27-8
-:O=C(OCC)C(Oc3ccc(Oc1nc2ccc(cc2(o1))Cl)cc3)C                                                         :    -5.97129:      1.2040:      1.4945:     -0.2905:      3.2849: Outlier    :        0: 66441-23-4
-:O=C5OC(CC)CCCC(OC1OC(C)C(N(C)C)CC1)C(C(=O)C6CC4C(CCC3CC(OC2CC(C)C(OC)C(OC)C2(OC))CC34)C6(C5))C      :    -9.18337:      1.5890:      1.2743:      0.3147:      4.4302: Outlier    :        0: 168316-95-8
-:O=C1NC(=O)SC1Cc4ccc(OCC3(Oc2c(c(c(O)c(c2CC3)C)C)C)(C))cc4                                           :     3.46016:      3.3980:      2.1414:      1.2566:      1.3577: OK         :        0: 97322-87-7
-:O=C(OCC=CCOC(=O)CBr)CBr                                                                             :     5.16281:      1.5920:      2.2581:     -0.6661:      2.0879: OK         :        0: 20679-58-7
-:O=C(O)C(Cl)(Cl)Cl                                                                                   :     0.30080:      2.5500:      1.9247:      0.6253:      0.0580: OK         :        0: 76-03-9
-:O2CN1COCC1(C2)CC                                                                                    :     5.33163:      2.3980:      2.2697:      0.1283:      0.0839: OK         :        0: 7747-35-5
-:O=C1C2(C3(C4(C1(C5(C2(C3(C(C45Cl)(Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl                                        :   -25.50327:      0.0970:      0.1550:     -0.0580:     11.2287: Outlier    :        0: 143-50-0
-:CCCCCCCCCC[N+](C)(C)CCCCCCCCCC                                                                      :    -3.89576:      1.7830:      1.6369:      0.1461:      1.1049: OK         :        0: 7173-51-5
-:O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F                                                          :    -9.74341:      2.3010:      1.2358:      1.0652:      3.5004: Outlier    :        0: 307-24-4
-:n1c(nc(nc1NCl)NCl)NCl                                                                               :     6.30964:      1.4770:      2.3368:     -0.8598:      0.1327: OK         :        0: 7673-09-8
-:O=C2C1=C(CCC1)SN2C                                                                                  :     1.35752:      1.9190:      1.9972:     -0.0782:      2.0957: OK         :        0: 82633-79-2
-:O=C(OCCCCCCCC)C                                                                                     :     1.30046:      3.0000:      1.9933:      1.0067:      0.0600: OK         :        0: 112-14-1
-:N#CC(Br)Br                                                                                          :    -5.27254:      1.6530:      1.5425:      0.1105:      0.0602: OK         :        0: 3252-43-5
-:N#CC(Cl)Cl                                                                                          :    -1.59717:      1.8130:      1.7945:      0.0185:      0.0530: OK         :        0: 3018-12-0
-:N1C(NCC1)=S                                                                                         :     1.48865:      2.1760:      2.0062:      0.1698:      2.0545: OK         :        0: 96-45-7
-:O=C(OC(C(=O)OCCCC)(CC(=O)OCCCC)CC(=O)OCCCC)C                                                        :    10.63540:      2.0000:      2.6335:     -0.6335:      0.1668: OK         :        0: 77-90-7
-:O=C3OC(CC)C(O)(C)C(O)C(C(=O)C(C)CC(O)(C)C(OC1OC(C)CC(N(C)C)C1(O))C(C)C(OC2OC(C)C(O)C(OC)(C)C2)C3C)C~:     7.40381:      2.2550:      2.4118:     -0.1568:      0.3976: OK         :        0: 643-22-1
-:O=[N+]([O-])N1CN([N+](=O)[O-])CN([N+](=O)[O-])CN([N+](=O)[O-])C1                                    :    -0.70697:      1.6990:      1.8556:     -0.1566:      4.2613: Outlier    :        0: 2691-41-0
-:Brc1cc(Oc2cc(Br)c(Br)c(Br)c2Br)c(Br)c(Br)c1Br                                                       :   -28.19346:      0.4000:     -0.0295:      0.4295:      0.3013: OK         :        0: 32536-52-0
-:C(Br)(Br)Br                                                                                         :    -9.21105:      1.3980:      1.2724:      0.1256:      0.0473: OK         :        0: 75-25-2
-:OCP(CO)(CO)CO                                                                                       :    -0.77717:      0.5740:      1.8508:     -1.2768:      3.0750: Outlier    :        0: 124-64-1
-:C(=CCl)Cl                                                                                           :     0.70678:      1.2300:      1.9525:     -0.7225:      0.0297: OK         :        0: 156-60-5
-:c2cc1cccc3c1c(c2)CC3                                                                                :    -6.92078:      2.2430:      1.4294:      0.8136:      0.1794: OK         :        0: 83-32-9
-:O=C(OC)N                                                                                            :     6.22676:      2.0000:      2.3311:     -0.3311:      0.0481: OK         :        0: 598-55-0
#:Oc1ccc(C=CC)cc1(OC)                                                                                 :     2.15784:      2.1760:      2.0521:      0.1239:      0.1223: OK         :        0: 97-54-1
#:O=C(OC(C)C)c1ccc(O)cc1                                                                              :     4.29258:      2.2840:      2.1985:      0.0855:      0.1327: OK         :        0: 4191-73-5
#:O=C(OC)C(c1ccccc1)C2NCCCC2                                                                          :     0.77405:      1.5850:      1.9571:     -0.3721:      0.1664: OK         :        0: 298-59-9
#:Oc1cc(cc2OC(C)(C)C3CCC(=CC3(c12))C)CCCCC                                                            :    -4.30197:      1.6990:      1.6090:      0.0900:      0.2123: OK         :        0: 1972-08-3
#:O=C(OCC=C)c1ccccc1(C(=O)OCC=C)                                                                      :     4.87517:      2.0000:      2.2384:     -0.2384:      0.1714: OK         :        0: 131-17-9
#:O=C1C(O)=C(Oc2cc(O)cc(O)c12)c3ccc(O)cc3(O)                                                          :    11.36232:      2.6820:      2.6833:     -0.0013:      0.2771: OK         :        0: 480-16-0
#:O=C(OCc1ccc(O)c(OC)c1)CCCCCCC(C)C                                                                   :     1.58686:      2.4770:      2.0129:      0.4641:      0.1759: OK         :        0: 205687-03-2
#:c1cc(ccc1N(C)C)C                                                                                    :    -3.81866:      1.7960:      1.6422:      0.1538:      0.1228: OK         :        0: 99-97-8
#:O(c1ccc(cc1)CC=C)C                                                                                  :    -3.96915:      1.5740:      1.6319:     -0.0579:      0.1223: OK         :        0: 140-67-0
#:O=C1Oc2ccccc2(C=C1)                                                                                 :     2.44590:      1.5800:      2.0718:     -0.4918:      0.1291: OK         :        0: 91-64-5
#:O=C1NC(=O)C(N1)(C)C                                                                                 :     7.27229:      2.4810:      2.4028:      0.0782:      0.0764: OK         :        0: 77-71-4
#:N#Cc1cc(c(OC(=O)CCCCCCC)c(c1)Br)Br                                                                  :    -8.40530:      1.1140:      1.3276:     -0.2136:      0.1984: OK         :        0: 1689-99-2
#:O=C(OC(C)C)Nc1cccc(c1)Cl                                                                            :    -2.63696:      1.8120:      1.7232:      0.0888:      0.1449: OK         :        0: 101-21-3
#:O=[N+]([O-])c1ccc(O)cc1C(F)(F)F                                                                     :     0.83655:      2.4190:      1.9614:      0.4576:      0.2670: OK         :        0: 88-30-2
#:O=C(OC)N(OC)c1ccccc1COc2nn(cc2)c3ccc(cc3)Cl                                                         :    -5.13411:      1.0290:      1.5520:     -0.5230:      0.3120: OK         :        0: 175013-18-0
#:OC(c1ccc(cc1)Cl)(Cn2ncnc2)C(C)C3CC3                                                                 :    -7.81759:      1.3300:      1.3679:     -0.0379:      0.2277: OK         :        0: 94361-06-5
#:n1cnn(c1)CC2(OCC(O2)C)c4ccc(Oc3ccc(cc3)Cl)cc4Cl                                                     :   -13.81986:      0.0000:      0.9563:     -0.9563:      0.3500: OK         :        0: 119446-68-3
#:n1c(nc(nc1Cl)Cl)Nc2ccccc2Cl                                                                         :     0.25789:      2.7780:      1.9217:      0.8563:      0.1958: OK         :        0: 101-05-3
#:OC(C(n1ncnc1)Cc2ccc(cc2)Cl)C(C)(C)C                                                                 :   -13.39081:      1.0970:      0.9857:      0.1113:      0.2138: OK         :        0: 76738-62-0
#:C(CCl)Cl                                                                                            :    -2.08570:      1.2550:      1.7610:     -0.5060:      0.0359: OK         :        0: 107-06-2
#:O=C(NN(C(=O)c1cc(cc(c1)C)C)C(C)(C)C)c2ccc(cc2)CC                                                    :    -9.02931:      1.1170:      1.2848:     -0.1678:      0.2650: OK         :        0: 112410-23-8
#:N#CN=C(N(C)Cc1cnc(cc1)Cl)C                                                                          :    -0.09865:      2.0000:      1.8973:      0.1027:      0.1636: OK         :        0: 135410-20-7
#:O=C(Nc1ccccc1)Nc2ccnc(c2)Cl                                                                         :     2.94903:      2.6020:      2.1063:      0.4957:      0.1990: OK         :        0: 68157-60-8
#:O=C(N(c1c(cccc1CC)C)COCC)CCl                                                                        :    -2.87307:      2.2070:      1.7070:      0.5000:      0.1610: OK         :        0: 34256-82-1
#:O(c1cc(ccc1(N))c2ccc(N)c(OC)c2)C                                                                    :    -2.15272:      2.0790:      1.7564:      0.3226:      0.2526: OK         :        0: 20325-40-0
#:Oc1ccccc1C                                                                                          :    -0.25663:      2.7080:      1.8865:      0.8215:      0.1033: OK         :        0: 95-48-7
#:OCC(c1ccccc1)C                                                                                      :     0.68172:      2.2040:      1.9508:      0.2532:      0.1098: OK         :        0: 1123-85-9
#:n1c(nc(nc1NC(C)C)SC)NCC                                                                             :    -9.69072:      1.0000:      1.2395:     -0.2395:      0.1541: OK         :        0: 834-12-8
#:O=C2Oc1ccccc1CC2                                                                                    :    -0.05629:      1.8750:      1.9002:     -0.0252:      0.1346: OK         :        0: 119-84-6
#:O(CCN(C)C)C(c1ccccc1)c2ccccc2                                                                       :    -2.18056:      1.2040:      1.7545:     -0.5505:      0.2130: OK         :        0: 147-24-0
