LIST OF STRUCTURAL ATTRIBUTES (SA) AND THEIR CORRELATION WEIGHTS


The total number of SMILES: in active training set NsmsA=  97  in passive training set NsmsP=  94  in calibratuion set NsmsC=  30 Nact=136 NactSFk=136

Hydrogen suppressed graph (HSG) is used in the model
SMILES is used  in the model
ID is number of SA in the completed list of SAs
N1 is the number of SMILES in active training set with SA
N2 is the number of SMILES in passive training set with SA
N3 is the number of SMILES in calibration set with SA

The number of SMILES in active training set is 97
The number of SMILES in passive training set is 94
The number of SMILES in calibration set is 30


 SAk        : CW(SAk)    :        ID  :        N1  :        N2  :        N3  : DEFECT[SAk]:
#...........:    -0.96139:           1:          14:          10:           2:      0.0060:
(...........:    -0.14514:           2:          94:          91:          28:      0.0003:
1...........:     0.14537:           3:          90:          60:          29:      0.0037:
2...........:     0.77571:           4:          61:          41:          14:      0.0033:
3...........:    -0.13441:           5:          30:          14:           5:      0.0065:
4...........:    -0.25552:           6:          10:           4:           1:      0.0093:
5...........:    -0.69050:           7:           1:           3:           0:      1.0000:
6...........:     0.33761:           8:           0:           1:           0:      1.0000:
=...........:     0.52327:           9:          76:          71:          19:      0.0018:
C...........:    -0.71692:          10:          92:          89:          29:      0.0002:
F...........:    -0.58394:          11:          21:           9:           1:      0.0118:
EC1-C...10..:    -0.75905:          12:           8:          11:           0:      1.0000:
EC1-C...11..:     1.94654:          13:           3:           1:           0:      1.0000:
EC1-C...12..:    -1.43170:          14:           1:           3:           0:      1.0000:
EC1-C...13..:     0.02624:          15:           0:           1:           0:      1.0000:
EC1-C...14..:     0.24466:          16:           0:           1:           0:      1.0000:
EC1-C...2...:    -0.44035:          17:          63:          60:          20:      0.0004:
EC1-C...3...:     0.94625:          18:          48:          48:          19:      0.0024:
EC1-C...4...:    -0.19033:          19:          88:          71:          24:      0.0017:
EC1-C...5...:    -0.49248:          20:          91:          68:          28:      0.0023:
EC1-C...6...:    -0.07165:          21:          83:          55:          24:      0.0033:
EC1-C...7...:    -0.13028:          22:          68:          41:          19:      0.0041:
EC1-C...8...:     0.27719:          23:          52:          32:           9:      0.0051:
EC1-C...9...:    -1.14451:          24:          32:          28:           7:      0.0029:
EC1-F...3...:     0.73452:          25:          10:           4:           0:      1.0000:
EC1-F...4...:    -0.21490:          26:          14:           5:           1:      0.0111:
EC1-Br..2...:     0.07726:          27:           0:           2:           0:      1.0000:
EC1-Br..3...:    -0.91921:          28:           5:           3:           1:      0.0044:
EC1-Br..4...:    -0.66623:          29:           1:           0:           0:      1.0000:
EC1-I...2...:     0.17590:          30:           0:           1:           0:      1.0000:
EC1-N...2...:    -0.66509:          31:          12:           6:           2:      0.0060:
EC1-N...3...:     0.25600:          32:           9:           6:           1:      0.0074:
EC1-N...4...:    -1.08834:          33:           8:           9:           4:      0.0048:
EC1-N...5...:    -0.54196:          34:          26:          23:           9:      0.0019:
EC1-N...6...:    -0.08256:          35:          34:          26:          10:      0.0021:
EC1-N...7...:    -0.24833:          36:          14:          11:           3:      0.0032:
EC1-N...8...:     0.03070:          37:          10:           7:           2:      0.0038:
EC1-N...9...:    -1.06152:          38:           9:           5:           1:      0.0079:
EC1-O...2...:    -1.11318:          39:           2:           4:           1:      0.0063:
EC1-O...3...:     1.11707:          40:          71:          57:          19:      0.0017:
EC1-O...4...:     1.63681:          41:          24:          23:           8:      0.0008:
EC1-O...5...:    -0.38973:          42:          20:          19:           4:      0.0034:
EC1-O...6...:    -0.76570:          43:          23:          14:           7:      0.0040:
EC1-O...7...:     1.91134:          44:           8:           6:           2:      0.0023:
EC1-O...8...:     2.57362:          45:           1:           0:           0:      1.0000:
EC1-P...5...:     0.26318:          46:           0:           2:           0:      1.0000:
EC1-P...6...:     0.35940:          47:           0:           1:           0:      1.0000:
EC1-P...7...:     0.80733:          48:           3:           3:           0:      1.0000:
EC1-P...8...:     0.44717:          49:           0:           3:           0:      1.0000:
EC1-S...3...:     0.21700:          50:           0:           2:           0:      1.0000:
EC1-S...4...:    -5.19419:          51:           2:           5:           1:      0.0081:
EC1-S...5...:     1.74449:          52:           5:           3:           0:      1.0000:
EC1-S...6...:     2.56920:          53:           1:           6:           0:      1.0000:
EC1-S...7...:     2.22725:          54:           3:           4:           0:      1.0000:
EC1-S...8...:     0.29976:          55:           0:           2:           0:      1.0000:
EC1-Si..8...:     0.19288:          56:           0:           1:           0:      1.0000:
EC1-Si..9...:     0.08318:          57:           0:           1:           0:      1.0000:
EC1-o...5...:     0.64177:          58:           1:           0:           0:      1.0000:
EC1-o...6...:     0.13837:          59:           0:           1:           0:      1.0000:
EC1-s...5...:    -2.23076:          60:           1:           2:           0:      1.0000:
EC1-s...6...:     0.44498:          61:           0:           1:           0:      1.0000:
Br..........:    -0.57109:          62:           5:           5:           1:      0.0036:
I...........:     0.07919:          63:           0:           1:           0:      1.0000:
Cl..........:    -0.21805:          64:          38:          32:          10:      0.0015:
N...........:     0.04712:          65:          63:          48:          14:      0.0029:
O...........:     1.32241:          66:          87:          73:          25:      0.0013:
P...........:    -0.98668:          67:           3:           9:           0:      1.0000:
NNC-C...101.:     0.28574:          68:          19:          25:          10:      0.0051:
NNC-C...110.:    -0.49804:          69:          75:          63:          23:      0.0013:
NNC-C...202.:    -0.40348:          70:          11:           9:           5:      0.0057:
NNC-C...211.:     1.01343:          71:          52:          46:          13:      0.0019:
NNC-C...220.:     0.29868:          72:          93:          73:          28:      0.0019:
NNC-C...303.:    -1.71247:          73:          18:          26:           6:      0.0036:
NNC-C...312.:     0.40522:          74:          59:          38:          13:      0.0037:
NNC-C...321.:    -0.10420:          75:          79:          48:          24:      0.0040:
NNC-C...330.:     0.28390:          76:          80:          48:          26:      0.0046:
NNC-C...404.:    -4.47689:          77:           2:           1:           0:      1.0000:
NNC-C...413.:     0.23566:          78:          13:           5:           1:      0.0106:
NNC-C...422.:     0.45396:          79:           0:           4:           1:      0.0170:
NNC-C...431.:     1.04479:          80:          13:           7:           4:      0.0050:
NNC-C...440.:    -0.83918:          81:          14:          17:           1:      0.0092:
NNC-F...110.:    -0.22903:          82:          21:           9:           1:      0.0118:
NNC-Br..110.:    -1.39679:          83:           5:           5:           1:      0.0036:
NNC-I...110.:     0.26128:          84:           0:           1:           0:      1.0000:
NNC-N...101.:     0.01650:          85:           0:           2:           0:      1.0000:
NNC-N...110.:    -0.10941:          86:          21:          10:           3:      0.0069:
NNC-N...202.:     3.01421:          87:           1:           1:           0:      1.0000:
NNC-N...211.:    -0.31637:          88:          19:          17:           5:      0.0014:
NNC-N...220.:     2.34028:          89:          40:          25:          10:      0.0039:
NNC-N...303.:     0.06113:          90:           0:           3:           0:      1.0000:
NNC-N...312.:    -0.38453:          91:           8:           5:           1:      0.0070:
NNC-N...321.:    -1.92751:          92:          12:          14:           5:      0.0028:
NNC-N...330.:     0.97942:          93:          16:          14:           4:      0.0019:
NNC-N...440.:     6.24125:          94:           1:           1:           0:      1.0000:
NNC-O...101.:    -0.02219:          95:          16:          20:           1:      0.0097:
NNC-O...110.:     0.97295:          96:          67:          53:          21:      0.0019:
NNC-O...211.:     1.06929:          97:           7:           9:           1:      0.0073:
NNC-O...220.:     0.04312:          98:          44:          32:          17:      0.0049:
NNC-P...404.:     0.14765:          99:           3:           5:           0:      1.0000:
NNC-P...413.:     0.21765:         100:           0:           2:           0:      1.0000:
NNC-P...422.:     0.06901:         101:           0:           1:           0:      1.0000:
NNC-P...440.:     0.48659:         102:           0:           1:           0:      1.0000:
NNC-S...101.:     2.59805:         103:           1:           2:           0:      1.0000:
NNC-S...110.:     0.39609:         104:           0:           2:           0:      1.0000:
NNC-S...211.:     0.35354:         105:           0:           4:           0:      1.0000:
NNC-S...220.:    -2.29947:         106:           4:           7:           1:      0.0069:
NNC-S...303.:     0.48766:         107:           0:           1:           0:      1.0000:
NNC-S...321.:     0.45251:         108:           0:           1:           0:      1.0000:
NNC-S...413.:     2.51437:         109:           6:           4:           0:      1.0000:
NNC-S...422.:    -6.96801:         110:           1:           1:           0:      1.0000:
NNC-Si..422.:     0.48716:         111:           0:           1:           0:      1.0000:
NNC-Si..440.:     0.23724:         112:           0:           1:           0:      1.0000:
NNC-o...220.:    -1.14841:         113:           1:           1:           0:      1.0000:
NNC-s...211.:     1.35927:         114:           1:           1:           0:      1.0000:
NNC-s...220.:     0.08809:         115:           0:           2:           0:      1.0000:
S...........:    -1.58775:         116:          11:          19:           1:      0.0109:
[N+]........:    -0.78259:         117:           9:           9:           1:      0.0066:
[O-]........:     0.99615:         118:           9:           8:           1:      0.0066:
[Si]........:     0.05795:         119:           0:           2:           0:      1.0000:
[chaos10]...:    -7.46339:         120:           1:           2:           0:      1.0000:
[chaos11]...:     0.11262:         121:           0:           1:           0:      1.0000:
[chaos14]...:     1.07724:         122:           1:           0:           0:      1.0000:
[chaos1]....:     0.05387:         123:           8:           5:           1:      0.0070:
[chaos2]....:     1.57915:         124:           8:           9:           2:      0.0031:
[chaos3]....:    -0.75526:         125:           9:          14:           9:      0.0130:
[chaos4]....:     1.51394:         126:          16:          18:           3:      0.0049:
[chaos5]....:     2.87655:         127:           9:          16:           4:      0.0053:
[chaos6]....:     0.95823:         128:          22:          16:           7:      0.0028:
[chaos7]....:    -0.56124:         129:          15:           7:           2:      0.0073:
[chaos8]....:     2.85474:         130:           4:           2:           1:      0.0057:
[chaos9]....:     1.13324:         131:           4:           4:           1:      0.0020:
[nH]........:     2.65978:         132:           2:           0:           0:      1.0000:
c...........:    -0.46689:         133:          88:          36:          28:      0.0072:
n...........:    -0.77497:         134:          24:          16:           8:      0.0040:
o...........:    -3.12850:         135:           1:           1:           0:      1.0000:
s...........:     2.41653:         136:           1:           3:           0:      1.0000:
Threshold=1 Number of SMILES Attributes(SA)=136 Number of active SA=136

* List of attributes which are absent in invisible training set and not blocked:
   1 EC1-Br..4...
   2 EC1-O...8...
   3 EC1-o...5...
   4 [chaos14]...
   5 [nH]........

* List of attributes which are absent in calibration set and not blocked:
   1 5...........
   2 6...........
   3 EC1-C...10..
   4 EC1-C...11..
   5 EC1-C...12..
   6 EC1-C...13..
   7 EC1-C...14..
   8 EC1-F...3...
   9 EC1-Br..2...
  10 EC1-Br..4...
  11 EC1-I...2...
  12 EC1-O...8...
  13 EC1-P...5...
  14 EC1-P...6...
  15 EC1-P...7...
  16 EC1-P...8...
  17 EC1-S...3...
  18 EC1-S...5...
  19 EC1-S...6...
  20 EC1-S...7...
  21 EC1-S...8...
  22 EC1-Si..8...
  23 EC1-Si..9...
  24 EC1-o...5...
  25 EC1-o...6...
  26 EC1-s...5...
  27 EC1-s...6...
  28 I...........
  29 P...........
  30 NNC-C...404.
  31 NNC-I...110.
  32 NNC-N...101.
  33 NNC-N...202.
  34 NNC-N...303.
  35 NNC-N...440.
  36 NNC-P...404.
  37 NNC-P...413.
  38 NNC-P...422.
  39 NNC-P...440.
  40 NNC-S...101.
  41 NNC-S...110.
  42 NNC-S...211.
  43 NNC-S...303.
  44 NNC-S...321.
  45 NNC-S...413.
  46 NNC-S...422.
  47 NNC-Si..422.
  48 NNC-Si..440.
  49 NNC-o...220.
  50 NNC-s...211.
  51 NNC-s...220.
  52 [Si]........
  53 [chaos10]...
  54 [chaos11]...
  55 [chaos14]...
  56 [nH]........
  57 o...........
  58 s...........

* List of attributes which are absent in invisible training and calibration sets and not blocked:
   1 EC1-Br..4...
   2 EC1-O...8...
   3 EC1-o...5...
   4 [chaos14]...
   5 [nH]........
