LIST OF STRUCTURAL ATTRIBUTES (SA) AND THEIR CORRELATION WEIGHTS


The total number of SMILES: in train set NsmsTRN= 116  in calibration set NsmsCLB= 111 Nact=108 NactSFk=108

SMILES is used  in the model
ID is number of SA in the completed list of SAs
N1 is the number of SMILES in training set with SA
N2 is the number of SMILES in invisible training set with SA
N3 is the number of SMILES in calibration set with SA

The number of SMILES in training set is 116
The number of SMILES in calibration set is 111

TRN++ : how many times attribute is placed in structures
of the training set where endpoint higher than middle.
TRN-- : how many times attribute is placed in structures
of the training set where endpoint lower than middle.

iTRN++, iTRN--, CLB++, and CLB-- are the analogical data
for invisible training set and calibration set.

 SAk        : CW(SAk)    :        ID  :        N1  :        N2  :        N3  : DEFECT[SAk]: TRN++      : TRN--      : iTRN++     : iTRN--     : CALIB++    : CALIB--    :
#...........:         0.0:           1:           0:           2:           1:      0.0000:           0:           0:           2:           0:           1:           0:
(...(.......:     0.12295:           2:         112:         105:         107:      0.0000:          87:          25:          85:          20:          86:          21:
(...........:    -0.10433:           3:         116:         110:         111:      0.0000:          89:          27:          90:          20:          90:          21:
(F..#)..Y.Y.:     0.20192:           4:         116:         110:         111:      0.0000:          89:          27:          90:          20:          90:          21:
(F..N)..Y.Y.:     3.47554:           5:         116:         110:         111:      0.0000:          89:          27:          90:          20:          90:          21:
(Br.P)..Y.Y.:     4.29561:           6:         116:         110:         111:      0.0000:          89:          27:          90:          20:          90:          21:
(Br.S)..Y.Y.:     0.77428:           7:         116:         110:         111:      0.0000:          89:          27:          90:          20:          90:          21:
(Cl.=)..Y.Y.:     0.02624:           8:         116:         110:         111:      0.0000:          89:          27:          90:          20:          90:          21:
(Cl.O)..Y.Y.:     2.35190:           9:         116:         110:         111:      0.0000:          89:          27:          90:          20:          90:          21:
(N..P)..Y.Y.:     0.42293:          10:         116:         110:         111:      0.0000:          89:          27:          90:          20:          90:          21:
(N..S)..Y.Y.:     1.37824:          11:         116:         110:         111:      0.0000:          89:          27:          90:          20:          90:          21:
(O..=)..Y.Y.:     4.01493:          12:         116:         110:         111:      0.0000:          89:          27:          90:          20:          90:          21:
(S..#)..Y.Y.:     2.02562:          13:         116:         110:         111:      0.0000:          89:          27:          90:          20:          90:          21:
/...(.......:         0.0:          14:           0:           2:           0:      0.0000:           0:           0:           2:           0:           0:           0:
/...........:     0.68352:          15:           1:           3:           2:      0.0031:           1:           0:           3:           0:           2:           0:
1...(.......:    -0.51851:          16:         105:          95:          94:      0.0003:          81:          24:          77:          18:          76:          18:
1...........:    -0.03245:          17:         116:         110:         111:      0.0000:          89:          27:          90:          20:          90:          21:
2...(.......:    -0.42465:          18:          78:          77:          86:      0.0006:          69:           9:          67:          10:          79:           7:
2...........:     0.54409:          19:          90:          94:          99:      0.0006:          75:          15:          80:          14:          86:          13:
3...(.......:     0.29069:          20:           1:           1:           1:      0.0002:           1:           0:           1:           0:           1:           0:
3...........:     0.86890:          21:           1:           1:           1:      0.0002:           1:           0:           1:           0:           1:           0:
4...(.......:         0.0:          22:           0:           1:           1:      0.0000:           0:           0:           1:           0:           1:           0:
4...........:         0.0:          23:           0:           1:           1:      0.0000:           0:           0:           1:           0:           1:           0:
=...(.......:     0.40404:          24:         116:         109:         111:      0.0000:          89:          27:          90:          19:          90:          21:
=...........:     0.19146:          25:         116:         110:         111:      0.0000:          89:          27:          90:          20:          90:          21:
=...1.......:         0.0:          26:           0:           2:           0:      0.0000:           0:           0:           1:           1:           0:           0:
<N>..0001...:     0.37177:          27:           4:           2:           1:      0.0051:           0:           4:           0:           2:           0:           1:
<N>..0002...:     2.86380:          28:          30:          36:          35:      0.0009:          21:           9:          28:           8:          27:           8:
<N>..0003...:    -1.43375:          29:          36:          37:          40:      0.0007:          26:          10:          28:           9:          31:           9:
<N>..0004...:     1.46015:          30:          40:          27:          32:      0.0008:          36:           4:          27:           0:          30:           2:
<N>..0005...:    -1.02584:          31:           4:           6:           3:      0.0011:           4:           0:           6:           0:           2:           1:
<N>..0006...:    -4.72711:          32:           2:           2:           0:      1.0000:           2:           0:           1:           1:           0:           0:
<O>..0003...:     0.43450:          33:           2:           0:           0:      1.0000:           0:           2:           0:           0:           0:           0:
<O>..0004...:     0.11350:          34:          24:          15:          19:      0.0008:          18:           6:          10:           5:          14:           5:
<O>..0005...:     0.45890:          35:          46:          42:          52:      0.0007:          36:          10:          32:          10:          45:           7:
<O>..0006...:     1.80691:          36:          35:          43:          31:      0.0003:          28:           7:          39:           4:          24:           7:
<O>..0007...:     4.78585:          37:           6:           5:           7:      0.0009:           4:           2:           5:           0:           5:           2:
<O>..0008...:    -0.45259:          38:           2:           3:           2:      0.0002:           2:           0:           3:           0:           2:           0:
<O>..0009...:    -2.46419:          39:           1:           2:           0:      1.0000:           1:           0:           1:           1:           0:           0:
C...#.......:         0.0:          40:           0:           2:           1:      0.0000:           0:           0:           2:           0:           1:           0:
C...(.......:    -0.06045:          41:         116:         110:         111:      0.0000:          89:          27:          90:          20:          90:          21:
C...........:     0.41014:          42:         116:         110:         111:      0.0000:          89:          27:          90:          20:          90:          21:
C.../.......:     0.63211:          43:           1:           3:           2:      0.0031:           1:           0:           3:           0:           2:           0:
C...1.......:     0.68632:          44:          79:          65:          80:      0.0002:          66:          13:          56:           9:          66:          14:
C...2.......:    -0.17011:          45:          16:          22:          21:      0.0014:          10:           6:          17:           5:          14:           7:
C...3.......:         0.0:          46:           0:           1:           1:      0.0000:           0:           0:           1:           0:           1:           0:
C...=.......:     0.02345:          47:          20:          37:          33:      0.0024:          15:           5:          24:          13:          19:          14:
C...C.......:     0.24498:          48:          89:          80:          80:      0.0003:          71:          18:          68:          12:          66:          14:
F...(.......:    -0.26052:          49:          18:          17:          18:      0.0002:          18:           0:          17:           0:          18:           0:
F...........:     1.05329:          50:          18:          18:          18:      0.0002:          18:           0:          18:           0:          18:           0:
F...1.......:     1.84086:          51:           1:           1:           3:      0.0046:           1:           0:           1:           0:           3:           0:
Br..(.......:     0.86618:          52:           1:           0:           0:      1.0000:           1:           0:           0:           0:           0:           0:
Br..........:     0.13042:          53:           1:           0:           0:      1.0000:           1:           0:           0:           0:           0:           0:
I...(.......:     1.68246:          54:           1:           0:           1:      0.0002:           1:           0:           0:           0:           1:           0:
I...........:    -0.03705:          55:           1:           0:           1:      0.0002:           1:           0:           0:           0:           1:           0:
Cl..(.......:     1.01581:          56:           9:           8:           5:      0.0023:           9:           0:           8:           0:           5:           0:
Cl..........:     0.41657:          57:           9:           9:           5:      0.0023:           9:           0:           9:           0:           5:           0:
Cl..1.......:         0.0:          58:           0:           5:           0:      0.0000:           0:           0:           5:           0:           0:           0:
Cmax 0001...:     0.38826:          59:          26:          16:          12:      0.0031:          14:          12:          10:           6:           4:           8:
Cmax 0002...:     0.02620:          60:          88:          93:          98:      0.0007:          74:          14:          79:          14:          85:          13:
Cmax 0003...:     0.32512:          61:           2:           0:           0:      1.0000:           1:           1:           0:           0:           0:           0:
Cmax 0004...:         0.0:          62:           0:           1:           1:      0.0000:           0:           0:           1:           0:           1:           0:
N...#.......:         0.0:          63:           0:           2:           1:      0.0000:           0:           0:           2:           0:           1:           0:
N...(.......:     0.47290:          64:         116:         110:         111:      0.0000:          89:          27:          90:          20:          90:          21:
N...........:    -0.26440:          65:         116:         110:         111:      0.0000:          89:          27:          90:          20:          90:          21:
N...1.......:     0.81200:          66:          68:          55:          69:      0.0003:          57:          11:          50:           5:          59:          10:
N...2.......:     1.93085:          67:           1:           0:           0:      1.0000:           1:           0:           0:           0:           0:           0:
N...C.......:    -0.61524:          68:         103:          95:          99:      0.0000:          78:          25:          76:          19:          79:          20:
O...(.......:     0.24276:          69:         116:         110:         111:      0.0000:          89:          27:          90:          20:          90:          21:
O...........:    -0.11912:          70:         116:         110:         111:      0.0000:          89:          27:          90:          20:          90:          21:
O...1.......:     2.12425:          71:          20:          14:          15:      0.0011:          12:           8:          11:           3:          11:           4:
O...2.......:     1.81237:          72:           2:           0:           2:      0.0002:           2:           0:           0:           0:           1:           1:
O...=.......:    -0.03839:          73:         116:         110:         111:      0.0000:          89:          27:          90:          20:          90:          21:
O...C.......:     0.73752:          74:          76:          84:          82:      0.0005:          59:          17:          70:          14:          67:          15:
S...(.......:     0.71503:          75:          15:          11:          11:      0.0012:          13:           2:           8:           3:           6:           5:
S...........:     0.53738:          76:          23:          19:          21:      0.0002:          20:           3:          16:           3:          15:           6:
S...1.......:     0.67385:          77:           3:           3:           1:      0.0042:           3:           0:           3:           0:           1:           0:
S...C.......:     1.39124:          78:          17:          15:          20:      0.0009:          14:           3:          13:           2:          15:           5:
\...........:    -0.73225:          79:           1:           2:           1:      0.0002:           1:           0:           2:           0:           1:           0:
\...C.......:     0.76373:          80:           1:           2:           1:      0.0002:           1:           0:           2:           0:           1:           0:
[C-]........:     1.63981:          81:           4:           2:           1:      0.0051:           0:           4:           0:           2:           0:           1:
[C@@H]......:     1.10482:          82:         109:         103:         106:      0.0001:          85:          24:          86:          17:          89:          17:
[C@@].......:    -3.39354:          83:           5:           1:           1:      0.0057:           1:           4:           0:           1:           0:           1:
[C@H].......:     1.22496:          84:         102:         104:         108:      0.0004:          81:          21:          85:          19:          89:          19:
[C@]........:    -2.17850:          85:           3:           2:           1:      0.0042:           1:           2:           0:           2:           0:           1:
[N+]........:     2.95462:          86:           2:           2:           0:      1.0000:           2:           0:           2:           0:           0:           0:
[O-]........:     1.28960:          87:           3:           2:           1:      0.0042:           2:           1:           2:           0:           1:           0:
[N@@H+].....:    -1.23720:          88:           4:           4:           5:      0.0012:           4:           0:           3:           1:           5:           0:
[N@H+]......:    -0.56008:          89:           9:           8:          10:      0.0007:           8:           1:           8:           0:           9:           1:
[NH+].......:         0.0:          90:           0:           0:           3:      0.0000:           0:           0:           0:           0:           3:           0:
[NH3+]......:    -1.93174:          91:           1:           0:           0:      1.0000:           0:           1:           0:           0:           0:           0:
[S-]........:     3.11567:          92:           1:           0:           0:      1.0000:           1:           0:           0:           0:           0:           0:
[S@@].......:         0.0:          93:           0:           1:           1:      0.0000:           0:           0:           1:           0:           1:           0:
[nH+].......:     0.36993:          94:           3:           1:           1:      0.0042:           3:           0:           1:           0:           1:           0:
[nH]........:    -2.09895:          95:           1:           0:           2:      0.0031:           0:           1:           0:           0:           2:           0:
c...(.......:     0.40589:          96:          77:          66:          79:      0.0003:          66:          11:          61:           5:          72:           7:
c...........:     0.03523:          97:         114:         110:         111:      0.0001:          89:          25:          90:          20:          90:          21:
c.../.......:         0.0:          98:           0:           1:           1:      0.0000:           0:           0:           1:           0:           1:           0:
c...1.......:     1.32032:          99:         112:         108:         106:      0.0000:          89:          23:          88:          20:          87:          19:
c...2.......:     0.79819:         100:          80:          79:          84:      0.0004:          71:           9:          70:           9:          78:           6:
c...3.......:     0.14009:         101:           1:           1:           1:      0.0002:           1:           0:           1:           0:           1:           0:
c...4.......:         0.0:         102:           0:           1:           1:      0.0000:           0:           0:           1:           0:           1:           0:
c...C.......:     0.02049:         103:         114:         110:         111:      0.0001:          89:          25:          90:          20:          90:          21:
c...F.......:         0.0:         104:           0:           1:           0:      0.0000:           0:           0:           1:           0:           0:           0:
c...N.......:         0.0:         105:           0:           0:           2:      0.0000:           0:           0:           0:           0:           2:           0:
c...O.......:    -0.31354:         106:          24:          24:          29:      0.0010:          23:           1:          24:           0:          29:           0:
c...S.......:         0.0:         107:           0:           0:           4:      0.0000:           0:           0:           0:           0:           4:           0:
c...\.......:    -0.09695:         108:           1:           0:           1:      0.0002:           1:           0:           0:           0:           1:           0:
c...c.......:     0.32274:         109:         114:         110:         111:      0.0001:          89:          25:          90:          20:          90:          21:
n...(.......:     0.26642:         110:          16:          11:          15:      0.0001:          16:           0:          11:           0:          15:           0:
n...........:    -0.06693:         111:          36:          25:          41:      0.0008:          36:           0:          25:           0:          41:           0:
n...1.......:     0.58469:         112:          17:          12:          19:      0.0007:          17:           0:          12:           0:          19:           0:
n...2.......:    -0.56626:         113:           1:           1:           1:      0.0002:           1:           0:           1:           0:           1:           0:
n...3.......:         0.0:         114:           0:           1:           1:      0.0000:           0:           0:           1:           0:           1:           0:
n...c.......:     0.94273:         115:          30:          22:          33:      0.0006:          30:           0:          22:           0:          33:           0:
n...n.......:     1.09330:         116:           4:           4:           4:      0.0002:           4:           0:           4:           0:           4:           0:
o...(.......:     0.60099:         117:          14:          16:          12:      0.0005:          14:           0:          16:           0:          12:           0:
o...........:    -0.00396:         118:          16:          19:          19:      0.0009:          16:           0:          19:           0:          19:           0:
o...1.......:     1.14949:         119:          15:          16:          13:      0.0004:          15:           0:          16:           0:          13:           0:
o...2.......:         0.0:         120:           0:           2:           5:      0.0000:           0:           0:           2:           0:           5:           0:
o...c.......:     1.83843:         121:           3:           5:           7:      0.0037:           3:           0:           5:           0:           7:           0:
o...n.......:    -0.19589:         122:           1:           1:           1:      0.0002:           1:           0:           1:           0:           1:           0:
s...(.......:     0.99535:         123:           5:           2:           5:      0.0002:           5:           0:           2:           0:           5:           0:
s...........:    -0.11553:         124:           7:           4:           7:      0.0002:           7:           0:           4:           0:           7:           0:
s...1.......:     1.67007:         125:           5:           3:           5:      0.0002:           5:           0:           3:           0:           5:           0:
s...c.......:    -0.06206:         126:           3:           3:           3:      0.0002:           3:           0:           3:           0:           3:           0:
s...n.......:     2.00057:         127:           1:           0:           1:      0.0002:           1:           0:           0:           0:           1:           0:
Threshold=1 Number of SMILES Attributes(SA)=127 Number of active SA=108

* List of attributes which are absent in invisible training set and not blocked:
   1 <O>..0003...
   2 Br..(.......
   3 Br..........
   4 I...(.......
   5 I...........
   6 Cmax 0003...
   7 N...2.......
   8 O...2.......
   9 [NH3+]......
  10 [S-]........
  11 [nH]........
  12 c...\.......
  13 s...n.......

* List of attributes which are absent in calibration set and not blocked:
   1 <N>..0006...
   2 <O>..0003...
   3 <O>..0009...
   4 Br..(.......
   5 Br..........
   6 Cmax 0003...
   7 N...2.......
   8 [N+]........
   9 [NH3+]......
  10 [S-]........

* List of attributes which are absent in invisible training and calibration sets and not blocked:
   1 <O>..0003...
   2 Br..(.......
   3 Br..........
   4 Cmax 0003...
   5 N...2.......
   6 [NH3+]......
   7 [S-]........
