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= 57 NactSFk= 57

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:          10:          10:           5:      0.0053:  TRUE
(...(.......:           2:          34:          33:          35:      0.0004:  TRUE
(...........:           3:          74:          73:          69:      0.0006:  TRUE
/...(.......:           4:           4:           6:           2:      1.0000:  FALSE
/...........:           5:           8:           9:           6:      0.0035:  TRUE
1...(.......:           6:          29:          28:          28:      0.0002:  TRUE
1...........:           7:          64:          65:          66:      0.0004:  TRUE
1.../.......:           8:           1:           1:           0:      1.0000:  FALSE
2...(.......:           9:          13:          17:          13:      0.0026:  TRUE
2...........:          10:          35:          37:          43:      0.0019:  TRUE
2...1.......:          11:           2:           2:           6:      1.0000:  FALSE
3...(.......:          12:           2:           8:           7:      1.0000:  FALSE
3...........:          13:          18:          18:          13:      0.0027:  TRUE
3.../.......:          14:           0:           1:           0:      1.0000:  FALSE
3...1.......:          15:           0:           0:           1:      1.0000:  FALSE
3...2.......:          16:           2:           1:           1:      1.0000:  FALSE
4...(.......:          17:           0:           3:           2:      1.0000:  FALSE
4...........:          18:           0:           6:           4:      1.0000:  FALSE
5...(.......:          19:           0:           1:           0:      1.0000:  FALSE
5...........:          20:           0:           4:           1:      1.0000:  FALSE
5...4.......:          21:           0:           2:           0:      1.0000:  FALSE
6...(.......:          22:           0:           1:           0:      1.0000:  FALSE
6...........:          23:           0:           2:           1:      1.0000:  FALSE
7...(.......:          24:           0:           1:           0:      1.0000:  FALSE
7...........:          25:           0:           1:           0:      1.0000:  FALSE
7...6.......:          26:           0:           1:           0:      1.0000:  FALSE
=...(.......:          27:          55:          58:          43:      0.0026:  TRUE
=...........:          28:          67:          70:          58:      0.0017:  TRUE
=...1.......:          29:           3:           4:           4:      1.0000:  FALSE
=...2.......:          30:           3:           4:           5:      1.0000:  FALSE
=...4.......:          31:           0:           1:           0:      1.0000:  FALSE
=...5.......:          32:           0:           1:           1:      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:          10:          10:           5:      0.0053:  TRUE
C...(.......:          37:          71:          70:          66:      0.0006:  TRUE
C...........:          38:          76:          75:          73:      0.0003:  TRUE
C.../.......:          39:           5:           9:           6:      1.0000:  FALSE
C...1.......:          40:          21:          24:          12:      0.0055:  TRUE
C...2.......:          41:          12:          16:          18:      0.0034:  TRUE
C...3.......:          42:           7:          12:           9:      0.0048:  TRUE
C...4.......:          43:           0:           5:           3:      1.0000:  FALSE
C...5.......:          44:           0:           3:           1:      1.0000:  FALSE
C...6.......:          45:           0:           1:           0:      1.0000:  FALSE
C...7.......:          46:           0:           1:           0:      1.0000:  FALSE
C...=.......:          47:          33:          35:          30:      0.0014:  TRUE
C...C.......:          48:          43:          37:          50:      0.0025:  TRUE
F...(.......:          49:          13:           7:          14:      0.0052:  TRUE
F...........:          50:          13:           7:          16:      0.0063:  TRUE
F...1.......:          51:           0:           2:           0:      1.0000:  FALSE
F...2.......:          52:           1:           0:           2:      1.0000:  FALSE
F...3.......:          53:           0:           0:           0:      1.0000:  FALSE
F...C.......:          54:           1:           1:           4:      1.0000:  FALSE
Br..(.......:          55:           2:           6:           0:      1.0000:  FALSE
Br..........:          56:           5:           8:           1:      1.0000:  FALSE
Br../.......:          57:           1:           0:           0:      1.0000:  FALSE
Br..C.......:          58:           2:           2:           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:          24:          21:          27:      0.0020:  TRUE
Cl..........:          63:          34:          27:          38:      0.0028:  TRUE
Cl../.......:          64:           0:           0:           1:      1.0000:  FALSE
Cl..1.......:          65:           8:           4:           6:      0.0055:  TRUE
Cl..2.......:          66:           1:           1:           1:      1.0000:  FALSE
Cl..3.......:          67:           1:           0:           0:      1.0000:  FALSE
Cl..C.......:          68:           5:           5:           7:      1.0000:  FALSE
N...#.......:          69:           7:           8:           3:      0.0073:  TRUE
N...(.......:          70:          42:          25:          32:      0.0042:  TRUE
N...........:          71:          51:          37:          43:      0.0025:  TRUE
N.../.......:          72:           2:           0:           1:      1.0000:  FALSE
N...1.......:          73:           9:           6:           6:      0.0035:  TRUE
N...2.......:          74:           2:           5:           8:      1.0000:  FALSE
N...3.......:          75:           1:           3:           1:      1.0000:  FALSE
N...4.......:          76:           0:           0:           1:      1.0000:  FALSE
N...=.......:          77:           9:           6:           6:      0.0035:  TRUE
N...C.......:          78:          24:          17:          17:      0.0030:  TRUE
N...Cl......:          79:           2:           0:           0:      1.0000:  FALSE
N...N.......:          80:           2:           2:           1:      1.0000:  FALSE
O...(.......:          81:          59:          63:          54:      0.0014:  TRUE
O...........:          82:          69:          73:          71:      0.0007:  TRUE
O.../.......:          83:           0:           1:           0:      1.0000:  FALSE
O...1.......:          84:           1:          11:           4:      1.0000:  FALSE
O...2.......:          85:           0:           3:           4:      1.0000:  FALSE
O...3.......:          86:           1:           1:           1:      1.0000:  FALSE
O...4.......:          87:           0:           2:           1:      1.0000:  FALSE
O...5.......:          88:           0:           4:           0:      1.0000:  FALSE
O...6.......:          89:           0:           1:           1:      1.0000:  FALSE
O...7.......:          90:           0:           1:           0:      1.0000:  FALSE
O...=.......:          91:          60:          61:          48:      0.0021:  TRUE
O...B.......:          92:           0:           0:           1:      1.0000:  FALSE
O...C.......:          93:          42:          45:          41:      0.0009:  TRUE
O...N.......:          94:           1:           1:           1:      1.0000:  FALSE
P...(.......:          95:           7:          12:           7:      0.0052:  TRUE
P...........:          96:           7:          12:           7:      0.0052:  TRUE
P...=.......:          97:           1:           1:           2:      1.0000:  FALSE
P...C.......:          98:           0:           1:           0:      1.0000:  FALSE
P...N.......:          99:           0:           1:           0:      1.0000:  FALSE
P...O.......:         100:           3:           6:           3:      1.0000:  FALSE
S...(.......:         101:          14:          19:          13:      0.0035:  TRUE
S...........:         102:          20:          28:          20:      0.0032:  TRUE
S.../.......:         103:           2:           0:           0:      1.0000:  FALSE
S...1.......:         104:           3:           4:           0:      1.0000:  FALSE
S...2.......:         105:           1:           2:           1:      1.0000:  FALSE
S...3.......:         106:           2:           1:           0:      1.0000:  FALSE
S...6.......:         107:           0:           1:           0:      1.0000:  FALSE
S...=.......:         108:          10:           9:           6:      0.0040:  TRUE
S...C.......:         109:          11:          14:          12:      0.0023:  TRUE
S...N.......:         110:           2:           5:           3:      1.0000:  FALSE
S...O.......:         111:           0:           0:           0:      1.0000:  FALSE
S...P.......:         112:           3:           3:           2:      1.0000:  FALSE
S...S.......:         113:           1:           1:           0:      1.0000:  FALSE
\...(.......:         114:           4:           7:           3:      1.0000:  FALSE
\...........:         115:           9:          13:           6:      0.0066:  TRUE
\...1.......:         116:           0:           1:           0:      1.0000:  FALSE
\...2.......:         117:           0:           1:           0:      1.0000:  FALSE
\...C.......:         118:           9:          11:           6:      0.0051:  TRUE
\...Br......:         119:           0:           0:           0:      1.0000:  FALSE
\...Cl......:         120:           1:           2:           3:      1.0000:  FALSE
\...N.......:         121:           3:           4:           1:      1.0000:  FALSE
\...O.......:         122:           3:           3:           0:      1.0000:  FALSE
\...S.......:         123:           0:           0:           0:      1.0000:  FALSE
[C@@H]......:         124:           1:           6:           4:      1.0000:  FALSE
[C@@].......:         125:           1:           2:           1:      1.0000:  FALSE
[C@H].......:         126:           0:           5:           3:      1.0000:  FALSE
[C@]........:         127:           0:           1:           0:      1.0000:  FALSE
[N+]........:         128:           5:           5:           3:      1.0000:  FALSE
[O-]........:         129:           5:           5:           3:      1.0000:  FALSE
c...(.......:         130:          49:          44:          52:      0.0013:  TRUE
c...........:         131:          55:          50:          62:      0.0017:  TRUE
c.../.......:         132:           2:           0:           1:      1.0000:  FALSE
c...1.......:         133:          51:          48:          59:      0.0017:  TRUE
c...2.......:         134:          29:          24:          31:      0.0020:  TRUE
c...3.......:         135:          14:           9:           8:      0.0048:  TRUE
c...4.......:         136:           0:           2:           2:      1.0000:  FALSE
c...5.......:         137:           0:           1:           0:      1.0000:  FALSE
c...6.......:         138:           0:           1:           1:      1.0000:  FALSE
c...C.......:         139:          11:          14:           8:      0.0048:  TRUE
c...F.......:         140:           0:           0:           1:      1.0000:  FALSE
c...Br......:         141:           1:           4:           1:      1.0000:  FALSE
c...Cl......:         142:          12:          13:          13:      0.0009:  TRUE
c...N.......:         143:           6:           3:           7:      0.0063:  TRUE
c...O.......:         144:          12:          12:          20:      0.0048:  TRUE
c...S.......:         145:           1:           4:           1:      1.0000:  FALSE
c...\.......:         146:           1:           0:           1:      1.0000:  FALSE
c...c.......:         147:          50:          46:          53:      0.0011:  TRUE
n...(.......:         148:          13:           8:           8:      0.0043:  TRUE
n...........:         149:          22:          12:          24:      0.0052:  TRUE
n...1.......:         150:          10:           5:          14:      0.0079:  TRUE
n...2.......:         151:           7:           5:           6:      0.0026:  TRUE
n...3.......:         152:           1:           2:           1:      1.0000:  FALSE
n...4.......:         153:           0:           0:           0:      1.0000:  FALSE
n...C.......:         154:           4:           0:           6:      1.0000:  FALSE
n...c.......:         155:          20:          11:          23:      0.0056:  TRUE
n...n.......:         156:           1:           1:           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:           1:           0:           2:      1.0000:  FALSE
s...........:         165:           2:           1:           6:      1.0000:  FALSE
s...1.......:         166:           2:           0:           1:      1.0000:  FALSE
s...2.......:         167:           1:           0:           0:      1.0000:  FALSE
s...c.......:         168:           0:           1:           4:      1.0000:  FALSE
s...n.......:         169:           0:           0:           2:      1.0000:  FALSE
...........:         170:           0:           1:           0:      1.0000:  FALSE
...C.......:         171:           0:           1:           0:      1.0000:  FALSE
...O.......:         172:           0:           1:           0:      1.0000:  FALSE
Threshold=5 Number of SMILES Attributes(SA)=172 Number of active SA=57

* 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
