LIST OF STRUCTURAL ATTRIBUTES (SA) AND THEIR CORRELATION WEIGHTS


The total number of SMILES: in active training set NsmsA=  92  in passive training set NsmsP=  87  in calibratuion set NsmsC=  90 Nact=  0 NactSFk=169

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 92
The number of SMILES in passive training set is 87
The number of SMILES in calibration set is 90


 SAk        : CW(SAk)    :        ID  :        N1  :        N2  :        N3  : DEFECT[SAk]:
#...........:     0.30750:           1:           6:           3:           3:      0.0053:
(...(.......:     0.39327:           2:          54:          47:          59:      0.0014:
(...........:    -0.40921:           3:          90:          85:          90:      0.0002:
/...(.......:     0.41371:           4:           2:           2:           8:      0.0112:
/...........:     0.41469:           5:           4:           3:          11:      0.0097:
1...(.......:     0.14990:           6:          31:          31:          33:      0.0006:
1...........:    -0.27957:           7:          84:          78:          78:      0.0004:
2...(.......:     0.01021:           8:          17:          13:          16:      0.0015:
2...........:     0.21770:           9:          48:          44:          38:      0.0015:
2.../.......:    -0.33684:          10:           0:           0:           1:      0.0222:
2...1.......:    -0.24451:          11:           3:           1:           5:      0.0098:
3...(.......:     0.41689:          12:           5:           4:           9:      0.0060:
3...........:    -0.15365:          13:          14:           9:          14:      0.0028:
3.../.......:    -0.02495:          14:           1:           0:           1:      0.0111:
3...1.......:     0.11999:          15:           0:           0:           1:      0.0222:
3...2.......:     0.07437:          16:           1:           0:           3:      0.0167:
4...(.......:     0.35649:          17:           1:           1:           2:      0.0057:
4...........:    -0.12127:          18:           4:           2:           2:      0.0053:
4...2.......:    -0.40058:          19:           1:           0:           1:      0.0111:
5...(.......:     0.25799:          20:           0:           0:           1:      0.0222:
5...........:     0.11435:          21:           1:           0:           1:      0.0111:
5...3.......:     0.40279:          22:           1:           0:           1:      0.0111:
5...4.......:    -0.42581:          23:           1:           0:           0:      1.0000:
=...(.......:     0.30763:          24:          55:          56:          58:      0.0006:
=...........:     0.25798:          25:          68:          64:          68:      0.0002:
=...1.......:    -0.31888:          26:           7:           4:           3:      0.0061:
=...2.......:     0.18185:          27:           3:           6:           6:      0.0048:
=...3.......:    -0.49897:          28:           2:           1:           0:      1.0000:
C...#.......:     0.37655:          29:           6:           3:           3:      0.0053:
C...(.......:    -0.08824:          30:          76:          75:          88:      0.0013:
C...........:    -0.07647:          31:          77:          80:          88:      0.0011:
C.../.......:     0.14884:          32:           4:           1:          10:      0.0133:
C...1.......:     0.29798:          33:          22:          16:          17:      0.0020:
C...2.......:    -0.14233:          34:          14:          17:          12:      0.0029:
C...3.......:    -0.01954:          35:           6:           4:           7:      0.0037:
C...4.......:     0.23946:          36:           2:           2:           1:      0.0048:
C...=.......:    -0.37433:          37:          24:          17:          28:      0.0034:
C...C.......:     0.09262:          38:          46:          53:          45:      0.0015:
F...(.......:     0.25600:          39:           8:           9:           5:      0.0044:
F...........:    -0.28819:          40:          10:           9:           6:      0.0034:
F...2.......:     0.41477:          41:           0:           1:           2:      0.0148:
F...C.......:    -0.05460:          42:           1:           2:           1:      0.0061:
Br..(.......:    -0.09110:          43:           0:           2:           0:      1.0000:
Br..........:     0.18413:          44:           1:           5:           2:      0.0117:
Br..1.......:     0.12881:          45:           1:           1:           0:      1.0000:
Br..2.......:    -0.15472:          46:           0:           0:           1:      0.0222:
Br..C.......:    -0.10657:          47:           0:           1:           0:      1.0000:
I...(.......:    -0.28301:          48:           0:           1:           0:      1.0000:
I...........:    -0.23276:          49:           1:           1:           0:      1.0000:
I...2.......:    -0.47795:          50:           1:           0:           0:      1.0000:
Cl..(.......:    -0.22812:          51:          34:          33:          36:      0.0006:
Cl..........:    -0.06137:          52:          47:          39:          48:      0.0013:
Cl../.......:    -0.19563:          53:           0:           0:           2:      0.0222:
Cl..1.......:     0.26367:          54:          16:          11:          10:      0.0034:
Cl..2.......:    -0.18470:          55:           2:           0:           3:      0.0133:
Cl..3.......:    -0.38938:          56:           0:           1:           0:      1.0000:
Cl..5.......:     0.33065:          57:           0:           0:           1:      0.0222:
Cl..C.......:     0.18459:          58:           7:           8:           8:      0.0014:
N...#.......:     0.15774:          59:           6:           2:           1:      0.0120:
N...(.......:     0.46222:          60:          40:          37:          34:      0.0010:
N...........:    -0.46349:          61:          50:          43:          37:      0.0020:
N.../.......:     0.20804:          62:           1:           3:           0:      1.0000:
N...1.......:    -0.47994:          63:          13:           5:           3:      0.0103:
N...2.......:    -0.12868:          64:           3:           4:           2:      0.0053:
N...3.......:     0.42980:          65:           2:           2:           0:      1.0000:
N...4.......:     0.21522:          66:           0:           1:           0:      1.0000:
N...=.......:    -0.23149:          67:           4:           9:           5:      0.0067:
N...C.......:    -0.27979:          68:          20:          21:          21:      0.0008:
N...N.......:     0.42709:          69:           2:           1:           2:      0.0043:
O...(.......:    -0.43531:          70:          56:          65:          63:      0.0015:
O...........:     0.32400:          71:          73:          73:          74:      0.0004:
O.../.......:    -0.49572:          72:           0:           0:           1:      0.0222:
O...1.......:     0.20974:          73:           4:           2:           5:      0.0059:
O...2.......:    -0.06509:          74:           5:           2:           2:      0.0071:
O...3.......:     0.18753:          75:           0:           1:           0:      1.0000:
O...4.......:    -0.47820:          76:           1:           1:           1:      0.0004:
O...5.......:    -0.01485:          77:           1:           0:           0:      1.0000:
O...=.......:     0.19324:          78:          58:          52:          51:      0.0008:
O...C.......:     0.09752:          79:          42:          49:          57:      0.0024:
O...O.......:    -0.27714:          80:           0:           0:           1:      0.0222:
P...(.......:     0.04398:          81:          22:          23:          32:      0.0030:
P...........:    -0.25562:          82:          23:          23:          32:      0.0027:
P.../.......:     0.08449:          83:           0:           1:           0:      1.0000:
P...1.......:    -0.45443:          84:           1:           0:           0:      1.0000:
P...=.......:     0.25384:          85:           4:           3:           6:      0.0050:
P...N.......:    -0.43858:          86:           0:           0:           1:      0.0222:
P...O.......:     0.43899:          87:          15:          16:          20:      0.0023:
S...(.......:    -0.18223:          88:          27:          30:          23:      0.0022:
S...........:    -0.11982:          89:          32:          35:          31:      0.0012:
S...1.......:    -0.14733:          90:           3:           3:           2:      0.0031:
S...2.......:    -0.14196:          91:           2:           0:           0:      1.0000:
S...=.......:    -0.44773:          92:          16:          20:          21:      0.0021:
S...C.......:    -0.12511:          93:          19:          18:          16:      0.0011:
S...N.......:     0.06732:          94:           0:           0:           1:      0.0222:
S...O.......:     0.28608:          95:           1:           2:           0:      1.0000:
S...P.......:     0.21370:          96:           5:           3:           5:      0.0032:
\...(.......:    -0.47663:          97:           2:           1:           8:      0.0141:
\...........:    -0.30690:          98:           5:           4:          11:      0.0076:
\...2.......:    -0.28418:          99:           0:           1:           0:      1.0000:
\...C.......:    -0.21472:         100:           5:           3:          11:      0.0092:
\...Br......:     0.09055:         101:           0:           0:           1:      0.0222:
\...Cl......:     0.04912:         102:           3:           0:           3:      0.0111:
\...N.......:    -0.03541:         103:           1:           2:           0:      1.0000:
\...O.......:    -0.28658:         104:           2:           2:           2:      0.0004:
\...S.......:    -0.14336:         105:           0:           2:           0:      1.0000:
[C@@H]......:     0.02683:         106:          11:           4:           8:      0.0064:
[C@@].......:     0.19209:         107:           2:           1:           6:      0.0123:
[C@H].......:    -0.44154:         108:           9:           2:           7:      0.0083:
[C@]........:    -0.31695:         109:           2:           2:           6:      0.0090:
[N+]........:     0.48244:         110:           7:           6:           9:      0.0028:
[O-]........:    -0.32523:         111:           7:           6:           9:      0.0028:
[Si]........:    -0.07051:         112:           0:           0:           1:      0.0222:
c...(.......:    -0.00066:         113:          60:          63:          61:      0.0008:
c...........:    -0.26617:         114:          71:          70:          68:      0.0005:
c.../.......:     0.10280:         115:           0:           1:           1:      0.0115:
c...1.......:     0.03157:         116:          65:          66:          65:      0.0005:
c...2.......:    -0.14846:         117:          39:          34:          28:      0.0022:
c...3.......:     0.36502:         118:           8:           5:           5:      0.0035:
c...4.......:     0.41512:         119:           2:           1:           0:      1.0000:
c...C.......:    -0.09667:         120:          13:           8:           7:      0.0045:
c...F.......:     0.40279:         121:           3:           0:           0:      1.0000:
c...Br......:     0.29144:         122:           0:           1:           0:      1.0000:
c...Cl......:    -0.06187:         123:          19:          17:          23:      0.0020:
c...N.......:     0.17314:         124:           7:           2:           3:      0.0088:
c...O.......:     0.02658:         125:          16:          16:          18:      0.0010:
c...S.......:    -0.21097:         126:           1:           4:           3:      0.0088:
c...c.......:     0.34378:         127:          67:          64:          56:      0.0012:
[xyx10].....:    -0.08807:         128:           2:           1:           0:      1.0000:
[xyx11].....:    -0.11649:         129:           0:           0:           2:      0.0222:
[xyx12].....:    -0.05964:         130:           0:           0:           1:      0.0222:
[xyx0]......:    -0.30740:         131:           7:           5:           5:      0.0024:
[xyx1]......:    -0.08913:         132:          16:          16:          11:      0.0029:
[xyx2]......:    -0.37796:         133:          17:          15:          15:      0.0008:
[xyx3]......:    -0.29917:         134:          16:          18:          17:      0.0013:
[xyx4]......:    -0.42268:         135:           5:          14:          10:      0.0073:
[xyx5]......:     0.46192:         136:          10:           9:          14:      0.0032:
[xyx6]......:    -0.40614:         137:          12:           3:           7:      0.0087:
[xyx7]......:    -0.46182:         138:           5:           4:           3:      0.0035:
[xyx8]......:     0.13266:         139:           2:           1:           3:      0.0073:
[xyx9]......:     0.46951:         140:           0:           1:           2:      0.0148:
[xyyx0].....:    -0.27541:         141:          78:          80:          83:      0.0006:
[xyyx1].....:     0.34825:         142:          12:           5:           7:      0.0061:
[xyyx2].....:     0.42706:         143:           1:           2:           0:      1.0000:
[xyyx3].....:     0.47128:         144:           1:           0:           0:      1.0000:
[xyzyx0]....:    -0.06969:         145:          70:          72:          68:      0.0007:
[xyzyx1]....:     0.10037:         146:          20:          12:          15:      0.0034:
[xyzyx2]....:    -0.49827:         147:           2:           2:           5:      0.0075:
[xyzyx3]....:    -0.10374:         148:           0:           0:           2:      0.0222:
[xyzyx4]....:    -0.27934:         149:           0:           1:           0:      1.0000:
n...(.......:     0.41529:         150:           9:           9:          16:      0.0047:
n...........:     0.07291:         151:          17:          19:          22:      0.0021:
n...1.......:    -0.36159:         152:          10:          13:          14:      0.0025:
n...2.......:     0.37908:         153:           5:           4:           6:      0.0028:
n...3.......:     0.02884:         154:           1:           2:           1:      0.0061:
n...4.......:    -0.33721:         155:           1:           0:           0:      1.0000:
n...C.......:    -0.22631:         156:           2:           3:           4:      0.0050:
n...c.......:    -0.13916:         157:          16:          19:          22:      0.0025:
n...n.......:    -0.15551:         158:           1:           0:           0:      1.0000:
o...(.......:    -0.32527:         159:           0:           0:           1:      0.0222:
o...........:    -0.00115:         160:           0:           1:           1:      0.0115:
o...2.......:     0.29941:         161:           0:           1:           0:      1.0000:
o...c.......:     0.02791:         162:           0:           1:           1:      0.0115:
s...(.......:    -0.32151:         163:           0:           1:           0:      1.0000:
s...........:     0.12005:         164:           1:           3:           0:      1.0000:
s...1.......:    -0.23809:         165:           0:           1:           0:      1.0000:
s...2.......:     0.34661:         166:           0:           2:           0:      1.0000:
s...3.......:    -0.07892:         167:           0:           1:           0:      1.0000:
s...c.......:    -0.33067:         168:           1:           0:           0:      1.0000:
s...n.......:    -0.35580:         169:           0:           1:           0:      1.0000:
Threshold=3 Number of SMILES Attributes(SA)=169 Number of active SA=169

* List of attributes which are absent in invisible training set and not blocked:
   1 2.../.......
   2 3.../.......
   3 3...1.......
   4 3...2.......
   5 4...2.......
   6 5...(.......
   7 5...........
   8 5...3.......
   9 5...4.......
  10 Br..2.......
  11 I...2.......
  12 Cl../.......
  13 Cl..2.......
  14 Cl..5.......
  15 O.../.......
  16 O...5.......
  17 O...O.......
  18 P...1.......
  19 P...N.......
  20 S...2.......
  21 S...N.......
  22 \...Br......
  23 \...Cl......
  24 [Si]........
  25 c...F.......
  26 [xyx11].....
  27 [xyx12].....
  28 [xyyx3].....
  29 [xyzyx3]....
  30 n...4.......
  31 n...n.......
  32 o...(.......
  33 s...c.......

* List of attributes which are absent in calibration set and not blocked:
   1 5...4.......
   2 =...3.......
   3 Br..(.......
   4 Br..1.......
   5 Br..C.......
   6 I...(.......
   7 I...........
   8 I...2.......
   9 Cl..3.......
  10 N.../.......
  11 N...3.......
  12 N...4.......
  13 O...3.......
  14 O...5.......
  15 P.../.......
  16 P...1.......
  17 S...2.......
  18 S...O.......
  19 \...2.......
  20 \...N.......
  21 \...S.......
  22 c...4.......
  23 c...F.......
  24 c...Br......
  25 [xyx10].....
  26 [xyyx2].....
  27 [xyyx3].....
  28 [xyzyx4]....
  29 n...4.......
  30 n...n.......
  31 o...2.......
  32 s...(.......
  33 s...........
  34 s...1.......
  35 s...2.......
  36 s...3.......
  37 s...c.......
  38 s...n.......

* List of attributes which are absent in invisible training and calibration sets and not blocked:
   1 5...4.......
   2 I...2.......
   3 O...5.......
   4 P...1.......
   5 S...2.......
   6 c...F.......
   7 [xyyx3].....
   8 n...4.......
   9 n...n.......
  10 s...c.......
