LIST OF STRUCTURAL ATTRIBUTES (SA) AND THEIR CORRELATION WEIGHTS
Attention! Some SMILES are containing dot (i.e. "."); Dots are replaced by ""

The total number of SMILES: in active training set NsmsA=  79  in passive training set NsmsP=  77  in calibratuion set NsmsC=  78 Nact= 60 NactSFk= 60

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 79
The number of SMILES in passive training set is 77
The number of SMILES in calibration set is 78


 SAk        :        ID  :        NA  :        NP  :        NC  : DEFECT[SAk]:  Active 
#...........:           1:          13:           9:           4:      0.0087:  TRUE
(...(.......:           2:          36:          34:          32:      0.0009:  TRUE
(...........:           3:          74:          72:          70:      0.0004:  TRUE
/...(.......:           4:           6:           5:           3:      0.0054:  TRUE
/...........:           5:          10:           9:           6:      0.0040:  TRUE
1...(.......:           6:          32:          26:          22:      0.0031:  TRUE
1...........:           7:          68:          67:          61:      0.0009:  TRUE
1.../.......:           8:           1:           1:           0:      1.0000:  FALSE
2...(.......:           9:          15:          17:          10:      0.0044:  TRUE
2...........:          10:          42:          39:          37:      0.0010:  TRUE
2...1.......:          11:           4:           2:           4:      1.0000:  FALSE
3...(.......:          12:           5:           9:           3:      1.0000:  FALSE
3...........:          13:          22:          19:           7:      0.0079:  TRUE
3.../.......:          14:           0:           1:           0:      1.0000:  FALSE
3...1.......:          15:           1:           0:           0:      1.0000:  FALSE
3...2.......:          16:           2:           1:           1:      1.0000:  FALSE
4...(.......:          17:           1:           2:           1:      1.0000:  FALSE
4...........:          18:           2:           5:           3:      1.0000:  FALSE
5...(.......:          19:           1:           0:           0:      1.0000:  FALSE
5...........:          20:           1:           2:           1:      1.0000:  FALSE
5...4.......:          21:           1:           0:           1:      1.0000:  FALSE
6...(.......:          22:           1:           0:           0:      1.0000:  FALSE
6...........:          23:           1:           1:           0:      1.0000:  FALSE
7...(.......:          24:           1:           0:           0:      1.0000:  FALSE
7...........:          25:           1:           0:           0:      1.0000:  FALSE
7...6.......:          26:           1:           0:           0:      1.0000:  FALSE
=...(.......:          27:          54:          52:          45:      0.0014:  TRUE
=...........:          28:          64:          67:          59:      0.0012:  TRUE
=...1.......:          29:           6:           6:           1:      0.0100:  TRUE
=...2.......:          30:           4:           6:           3:      1.0000:  FALSE
=...4.......:          31:           0:           1:           0:      1.0000:  FALSE
=...5.......:          32:           0:           1:           0:      1.0000:  FALSE
B...(.......:          33:           0:           0:           1:      1.0000:  FALSE
B...........:          34:           0:           0:           1:      1.0000:  FALSE
B...1.......:          35:           0:           0:           1:      1.0000:  FALSE
C...#.......:          36:          13:           9:           4:      0.0087:  TRUE
C...(.......:          37:          72:          70:          66:      0.0006:  TRUE
C...........:          38:          79:          75:          72:      0.0007:  TRUE
C.../.......:          39:           6:           9:           6:      0.0039:  TRUE
C...1.......:          40:          27:          26:          10:      0.0068:  TRUE
C...2.......:          41:          16:          17:          17:      0.0007:  TRUE
C...3.......:          42:          10:          13:           3:      0.0100:  TRUE
C...4.......:          43:           2:           4:           2:      1.0000:  FALSE
C...5.......:          44:           1:           1:           1:      1.0000:  FALSE
C...6.......:          45:           1:           0:           0:      1.0000:  FALSE
C...7.......:          46:           1:           0:           0:      1.0000:  FALSE
C...=.......:          47:          37:          37:          27:      0.0027:  TRUE
C...C.......:          48:          48:          42:          46:      0.0009:  TRUE
F...(.......:          49:          16:          10:          10:      0.0041:  TRUE
F...........:          50:          16:          10:          12:      0.0038:  TRUE
F...1.......:          51:           0:           2:           0:      1.0000:  FALSE
F...2.......:          52:           2:           0:           1:      1.0000:  FALSE
F...3.......:          53:           0:           0:           0:      1.0000:  FALSE
F...C.......:          54:           2:           1:           3:      1.0000:  FALSE
Br..(.......:          55:           4:           2:           1:      1.0000:  FALSE
Br..........:          56:           7:           4:           1:      0.0126:  TRUE
Br../.......:          57:           1:           0:           0:      1.0000:  FALSE
Br..C.......:          58:           2:           0:           0:      1.0000:  FALSE
I...(.......:          59:           0:           1:           0:      1.0000:  FALSE
I...........:          60:           0:           2:           0:      1.0000:  FALSE
I...C.......:          61:           0:           1:           0:      1.0000:  FALSE
Cl..(.......:          62:          28:          22:          25:      0.0018:  TRUE
Cl..........:          63:          36:          31:          34:      0.0011:  TRUE
Cl../.......:          64:           0:           0:           1:      1.0000:  FALSE
Cl..1.......:          65:           7:           5:           7:      0.0026:  TRUE
Cl..2.......:          66:           1:           1:           0:      1.0000:  FALSE
Cl..3.......:          67:           2:           0:           0:      1.0000:  FALSE
Cl..C.......:          68:           5:           6:           6:      1.0000:  FALSE
N...#.......:          69:           9:           7:           3:      0.0079:  TRUE
N...(.......:          70:          38:          31:          33:      0.0015:  TRUE
N...........:          71:          52:          41:          42:      0.0019:  TRUE
N.../.......:          72:           3:           1:           1:      1.0000:  FALSE
N...1.......:          73:          12:           7:           6:      0.0060:  TRUE
N...2.......:          74:           5:           7:           6:      1.0000:  FALSE
N...3.......:          75:           2:           3:           0:      1.0000:  FALSE
N...4.......:          76:           1:           0:           0:      1.0000:  FALSE
N...=.......:          77:           9:           7:           9:      0.0020:  TRUE
N...C.......:          78:          20:          21:          18:      0.0014:  TRUE
N...Cl......:          79:           1:           0:           0:      1.0000:  FALSE
N...N.......:          80:           1:           3:           1:      1.0000:  FALSE
O...(.......:          81:          57:          57:          56:      0.0003:  TRUE
O...........:          82:          68:          68:          74:      0.0008:  TRUE
O.../.......:          83:           0:           1:           1:      1.0000:  FALSE
O...1.......:          84:           1:           8:           6:      1.0000:  FALSE
O...2.......:          85:           1:           1:           5:      1.0000:  FALSE
O...3.......:          86:           3:           0:           0:      1.0000:  FALSE
O...4.......:          87:           1:           1:           1:      1.0000:  FALSE
O...5.......:          88:           1:           2:           1:      1.0000:  FALSE
O...6.......:          89:           1:           0:           0:      1.0000:  FALSE
O...7.......:          90:           1:           0:           0:      1.0000:  FALSE
O...=.......:          91:          57:          55:          52:      0.0007:  TRUE
O...B.......:          92:           0:           0:           1:      1.0000:  FALSE
O...C.......:          93:          43:          40:          42:      0.0004:  TRUE
O...N.......:          94:           1:           1:           0:      1.0000:  FALSE
P...(.......:          95:           5:          11:           8:      1.0000:  FALSE
P...........:          96:           5:          11:           8:      1.0000:  FALSE
P...=.......:          97:           0:           1:           2:      1.0000:  FALSE
P...C.......:          98:           0:           0:           0:      1.0000:  FALSE
P...N.......:          99:           0:           1:           0:      1.0000:  FALSE
P...O.......:         100:           2:           6:           3:      1.0000:  FALSE
S...(.......:         101:          11:          21:          16:      0.0056:  TRUE
S...........:         102:          17:          31:          22:      0.0054:  TRUE
S.../.......:         103:           2:           0:           0:      1.0000:  FALSE
S...1.......:         104:           2:           3:           0:      1.0000:  FALSE
S...2.......:         105:           1:           3:           1:      1.0000:  FALSE
S...3.......:         106:           1:           1:           0:      1.0000:  FALSE
S...6.......:         107:           0:           1:           0:      1.0000:  FALSE
S...=.......:         108:           7:           9:           7:      0.0025:  TRUE
S...C.......:         109:           8:          16:          13:      0.0058:  TRUE
S...N.......:         110:           3:           5:           3:      1.0000:  FALSE
S...O.......:         111:           0:           1:           0:      1.0000:  FALSE
S...P.......:         112:           3:           3:           3:      1.0000:  FALSE
S...S.......:         113:           0:           1:           0:      1.0000:  FALSE
\...(.......:         114:           4:           8:           2:      1.0000:  FALSE
\...........:         115:          10:          14:           7:      0.0059:  TRUE
\...1.......:         116:           0:           1:           0:      1.0000:  FALSE
\...2.......:         117:           2:           0:           0:      1.0000:  FALSE
\...C.......:         118:           8:          14:           6:      0.0075:  TRUE
\...Br......:         119:           0:           0:           0:      1.0000:  FALSE
\...Cl......:         120:           2:           3:           1:      1.0000:  FALSE
\...N.......:         121:           4:           4:           3:      1.0000:  FALSE
\...O.......:         122:           2:           2:           3:      1.0000:  FALSE
\...S.......:         123:           0:           1:           0:      1.0000:  FALSE
[C@@H]......:         124:           4:           4:           4:      1.0000:  FALSE
[C@@].......:         125:           1:           1:           2:      1.0000:  FALSE
[C@H].......:         126:           2:           3:           3:      1.0000:  FALSE
[C@]........:         127:           1:           0:           0:      1.0000:  FALSE
[N+]........:         128:           8:           3:           3:      0.0090:  TRUE
[O-]........:         129:           8:           3:           3:      0.0090:  TRUE
c...(.......:         130:          49:          45:          48:      0.0005:  TRUE
c...........:         131:          55:          51:          58:      0.0010:  TRUE
c.../.......:         132:           2:           1:           0:      1.0000:  FALSE
c...1.......:         133:          50:          47:          58:      0.0017:  TRUE
c...2.......:         134:          33:          25:          26:      0.0022:  TRUE
c...3.......:         135:          15:          10:           5:      0.0084:  TRUE
c...4.......:         136:           1:           3:           1:      1.0000:  FALSE
c...5.......:         137:           0:           1:           0:      1.0000:  FALSE
c...6.......:         138:           0:           1:           0:      1.0000:  FALSE
c...C.......:         139:          10:          15:           8:      0.0056:  TRUE
c...F.......:         140:           0:           0:           1:      1.0000:  FALSE
c...Br......:         141:           1:           3:           1:      1.0000:  FALSE
c...Cl......:         142:          10:          16:          11:      0.0044:  TRUE
c...N.......:         143:           5:           4:           9:      1.0000:  FALSE
c...O.......:         144:          13:           9:          21:      0.0071:  TRUE
c...S.......:         145:           1:           4:           1:      1.0000:  FALSE
c...\.......:         146:           0:           1:           1:      1.0000:  FALSE
c...c.......:         147:          53:          44:          50:      0.0014:  TRUE
n...(.......:         148:          13:          11:           9:      0.0030:  TRUE
n...........:         149:          24:          18:          21:      0.0022:  TRUE
n...1.......:         150:          10:           8:           9:      0.0017:  TRUE
n...2.......:         151:           8:           7:           6:      0.0023:  TRUE
n...3.......:         152:           2:           2:           1:      1.0000:  FALSE
n...4.......:         153:           0:           1:           0:      1.0000:  FALSE
n...C.......:         154:           5:           0:           3:      1.0000:  FALSE
n...c.......:         155:          22:          16:          20:      0.0024:  TRUE
n...n.......:         156:           0:           2:           2:      1.0000:  FALSE
o...(.......:         157:           0:           2:           0:      1.0000:  FALSE
o...........:         158:           1:           2:           0:      1.0000:  FALSE
o...1.......:         159:           0:           0:           0:      1.0000:  FALSE
o...2.......:         160:           0:           0:           0:      1.0000:  FALSE
o...3.......:         161:           0:           0:           0:      1.0000:  FALSE
o...c.......:         162:           1:           2:           0:      1.0000:  FALSE
o...n.......:         163:           1:           0:           0:      1.0000:  FALSE
s...(.......:         164:           0:           1:           1:      1.0000:  FALSE
s...........:         165:           0:           2:           5:      1.0000:  FALSE
s...1.......:         166:           0:           0:           1:      1.0000:  FALSE
s...2.......:         167:           0:           0:           0:      1.0000:  FALSE
s...c.......:         168:           0:           1:           4:      1.0000:  FALSE
s...n.......:         169:           0:           1:           1:      1.0000:  FALSE
...........:         170:           1:           0:           0:      1.0000:  FALSE
...C.......:         171:           1:           0:           0:      1.0000:  FALSE
...O.......:         172:           1:           0:           0:      1.0000:  FALSE
Threshold=5 Number of SMILES Attributes(SA)=172 Number of active SA=60

* List of attributes which are absent in invisible training set and not blocked:
Empty

* List of attributes which are absent in calibration set and not blocked:
Empty

* List of attributes which are absent in invisible training and calibration sets and not blocked:
Empty
