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=  0 NactSFk= 61

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:           9:          10:           6:      0.0042:  TRUE
(...(.......:           2:          39:          33:          36:      0.0012:  TRUE
(...........:           3:          75:          69:          72:      0.0005:  TRUE
/...(.......:           4:           5:           5:           3:      1.0000:  FALSE
/...........:           5:           8:           7:           8:      0.0010:  TRUE
1...(.......:           6:          29:          24:          24:      0.0015:  TRUE
1...........:           7:          70:          65:          61:      0.0011:  TRUE
1.../.......:           8:           1:           1:           0:      1.0000:  FALSE
2...(.......:           9:          13:          16:          10:      0.0041:  TRUE
2...........:          10:          41:          36:          36:      0.0010:  TRUE
2...1.......:          11:           4:           4:           2:      1.0000:  FALSE
3...(.......:          12:           2:           7:           7:      1.0000:  FALSE
3...........:          13:          17:          15:          12:      0.0028:  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:           0:           2:           1:      1.0000:  FALSE
4...........:          18:           0:           4:           2:      1.0000:  FALSE
5...(.......:          19:           0:           1:           0:      1.0000:  FALSE
5...........:          20:           0:           2:           0:      1.0000:  FALSE
5...4.......:          21:           0:           1:           0:      1.0000:  FALSE
6...(.......:          22:           0:           1:           0:      1.0000:  FALSE
6...........:          23:           0:           1:           0:      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:          53:          50:          48:      0.0007:  TRUE
=...........:          28:          62:          65:          62:      0.0006:  TRUE
=...1.......:          29:           6:           5:           2:      0.0077:  TRUE
=...2.......:          30:           3:           3:           4:      1.0000:  FALSE
B...(.......:          31:           0:           0:           1:      1.0000:  FALSE
B...........:          32:           0:           0:           1:      1.0000:  FALSE
B...1.......:          33:           0:           0:           1:      1.0000:  FALSE
C...#.......:          34:           9:          10:           6:      0.0042:  TRUE
C...(.......:          35:          73:          65:          68:      0.0008:  TRUE
C...........:          36:          78:          74:          73:      0.0005:  TRUE
C.../.......:          37:           4:           7:           8:      1.0000:  FALSE
C...1.......:          38:          21:          27:          11:      0.0071:  TRUE
C...2.......:          39:          19:          14:          12:      0.0039:  TRUE
C...3.......:          40:           7:           9:           6:      0.0036:  TRUE
C...4.......:          41:           0:           3:           1:      1.0000:  FALSE
C...5.......:          42:           0:           1:           0:      1.0000:  FALSE
C...6.......:          43:           0:           1:           0:      1.0000:  FALSE
C...7.......:          44:           0:           1:           0:      1.0000:  FALSE
C...=.......:          45:          31:          37:          28:      0.0025:  TRUE
C...C.......:          46:          49:          43:          45:      0.0009:  TRUE
F...(.......:          47:          10:           8:          13:      0.0040:  TRUE
F...........:          48:          10:           8:          15:      0.0054:  TRUE
F...1.......:          49:           0:           2:           0:      1.0000:  FALSE
F...2.......:          50:           1:           1:           1:      1.0000:  FALSE
F...C.......:          51:           1:           0:           4:      1.0000:  FALSE
Br..(.......:          52:           5:           2:           1:      1.0000:  FALSE
Br..........:          53:           8:           3:           1:      0.0147:  TRUE
Br../.......:          54:           1:           0:           0:      1.0000:  FALSE
Br..C.......:          55:           2:           0:           1:      1.0000:  FALSE
I...(.......:          56:           0:           1:           0:      1.0000:  FALSE
I...........:          57:           0:           2:           0:      1.0000:  FALSE
I...C.......:          58:           0:           1:           0:      1.0000:  FALSE
Cl..(.......:          59:          28:          22:          25:      0.0018:  TRUE
Cl..........:          60:          38:          30:          32:      0.0018:  TRUE
Cl../.......:          61:           0:           0:           1:      1.0000:  FALSE
Cl..1.......:          62:           7:           6:           5:      0.0027:  TRUE
Cl..2.......:          63:           1:           1:           0:      1.0000:  FALSE
Cl..3.......:          64:           1:           0:           0:      1.0000:  FALSE
Cl..C.......:          65:           8:           5:           5:      0.0041:  TRUE
N...#.......:          66:           6:           7:           5:      0.0030:  TRUE
N...(.......:          67:          37:          28:          33:      0.0021:  TRUE
N...........:          68:          51:          39:          45:      0.0021:  TRUE
N.../.......:          69:           3:           1:           1:      1.0000:  FALSE
N...1.......:          70:           9:           9:          10:      0.0010:  TRUE
N...2.......:          71:           5:           5:           6:      1.0000:  FALSE
N...3.......:          72:           1:           4:           0:      1.0000:  FALSE
N...4.......:          73:           0:           1:           0:      1.0000:  FALSE
N...=.......:          74:           8:           8:           8:      0.0002:  TRUE
N...C.......:          75:          22:          20:          20:      0.0007:  TRUE
N...Cl......:          76:           1:           1:           0:      1.0000:  FALSE
N...N.......:          77:           2:           3:           2:      1.0000:  FALSE
O...(.......:          78:          59:          55:          56:      0.0004:  TRUE
O...........:          79:          68:          71:          70:      0.0006:  TRUE
O.../.......:          80:           0:           2:           0:      1.0000:  FALSE
O...1.......:          81:           3:          10:           4:      1.0000:  FALSE
O...2.......:          82:           2:           4:           3:      1.0000:  FALSE
O...3.......:          83:           0:           1:           1:      1.0000:  FALSE
O...4.......:          84:           0:           2:           1:      1.0000:  FALSE
O...5.......:          85:           0:           2:           0:      1.0000:  FALSE
O...6.......:          86:           0:           1:           0:      1.0000:  FALSE
O...7.......:          87:           0:           1:           0:      1.0000:  FALSE
O...=.......:          88:          58:          56:          49:      0.0013:  TRUE
O...B.......:          89:           0:           0:           1:      1.0000:  FALSE
O...C.......:          90:          39:          45:          39:      0.0015:  TRUE
O...N.......:          91:           1:           1:           1:      1.0000:  FALSE
P...(.......:          92:           5:          11:           9:      1.0000:  FALSE
P...........:          93:           5:          11:           9:      1.0000:  FALSE
P...=.......:          94:           0:           1:           2:      1.0000:  FALSE
P...C.......:          95:           0:           1:           0:      1.0000:  FALSE
P...N.......:          96:           0:           1:           0:      1.0000:  FALSE
P...O.......:          97:           3:           6:           3:      1.0000:  FALSE
S...(.......:          98:          15:          19:          15:      0.0023:  TRUE
S...........:          99:          22:          28:          21:      0.0027:  TRUE
S.../.......:         100:           2:           0:           0:      1.0000:  FALSE
S...1.......:         101:           2:           2:           1:      1.0000:  FALSE
S...2.......:         102:           0:           3:           1:      1.0000:  FALSE
S...3.......:         103:           2:           0:           1:      1.0000:  FALSE
S...=.......:         104:           8:           7:          10:      0.0030:  TRUE
S...C.......:         105:           9:          13:          14:      0.0036:  TRUE
S...N.......:         106:           6:           4:           2:      0.0084:  TRUE
S...O.......:         107:           0:           1:           0:      1.0000:  FALSE
S...P.......:         108:           2:           2:           4:      1.0000:  FALSE
S...S.......:         109:           0:           1:           1:      1.0000:  FALSE
\...(.......:         110:           4:           5:           6:      1.0000:  FALSE
\...........:         111:           7:          11:          10:      0.0039:  TRUE
\...1.......:         112:           0:           1:           0:      1.0000:  FALSE
\...2.......:         113:           1:           0:           1:      1.0000:  FALSE
\...C.......:         114:           6:          11:           9:      0.0051:  TRUE
\...Cl......:         115:           0:           2:           2:      1.0000:  FALSE
\...N.......:         116:           3:           3:           3:      1.0000:  FALSE
\...O.......:         117:           1:           2:           2:      1.0000:  FALSE
\...S.......:         118:           0:           1:           0:      1.0000:  FALSE
[C@@H]......:         119:           3:           5:           5:      1.0000:  FALSE
[C@@].......:         120:           1:           2:           1:      1.0000:  FALSE
[C@H].......:         121:           3:           4:           3:      1.0000:  FALSE
[C@]........:         122:           0:           1:           0:      1.0000:  FALSE
[N+]........:         123:           7:           3:           6:      0.0062:  TRUE
[O-]........:         124:           7:           3:           6:      0.0062:  TRUE
c...(.......:         125:          52:          40:          50:      0.0020:  TRUE
c...........:         126:          60:          49:          57:      0.0015:  TRUE
c.../.......:         127:           2:           0:           1:      1.0000:  FALSE
c...1.......:         128:          57:          44:          56:      0.0019:  TRUE
c...2.......:         129:          33:          25:          27:      0.0022:  TRUE
c...3.......:         130:          13:           8:           7:      0.0053:  TRUE
c...4.......:         131:           0:           3:           1:      1.0000:  FALSE
c...5.......:         132:           0:           1:           0:      1.0000:  FALSE
c...C.......:         133:          12:          11:           8:      0.0032:  TRUE
c...F.......:         134:           0:           0:           1:      1.0000:  FALSE
c...Br......:         135:           2:           2:           0:      1.0000:  FALSE
c...Cl......:         136:          13:          14:          10:      0.0029:  TRUE
c...N.......:         137:           6:           3:           7:      0.0063:  TRUE
c...O.......:         138:          13:          10:          21:      0.0063:  TRUE
c...S.......:         139:           2:           3:           2:      1.0000:  FALSE
c...\.......:         140:           0:           1:           1:      1.0000:  FALSE
c...c.......:         141:          55:          44:          50:      0.0017:  TRUE
n...(.......:         142:          15:           8:          10:      0.0052:  TRUE
n...........:         143:          26:          13:          21:      0.0053:  TRUE
n...1.......:         144:          13:           5:          10:      0.0071:  TRUE
n...2.......:         145:           7:           6:           6:      0.0012:  TRUE
n...3.......:         146:           2:           1:           2:      1.0000:  FALSE
n...C.......:         147:           4:           0:           4:      1.0000:  FALSE
n...c.......:         148:          24:          11:          21:      0.0057:  TRUE
n...n.......:         149:           0:           2:           1:      1.0000:  FALSE
o...(.......:         150:           0:           2:           0:      1.0000:  FALSE
o...........:         151:           1:           2:           0:      1.0000:  FALSE
o...c.......:         152:           1:           2:           0:      1.0000:  FALSE
o...n.......:         153:           1:           0:           0:      1.0000:  FALSE
s...(.......:         154:           1:           0:           1:      1.0000:  FALSE
s...........:         155:           2:           2:           4:      1.0000:  FALSE
s...1.......:         156:           1:           0:           1:      1.0000:  FALSE
s...2.......:         157:           1:           0:           0:      1.0000:  FALSE
s...c.......:         158:           0:           2:           3:      1.0000:  FALSE
s...n.......:         159:           1:           1:           0:      1.0000:  FALSE
...........:         160:           0:           1:           0:      1.0000:  FALSE
...C.......:         161:           0:           1:           0:      1.0000:  FALSE
...O.......:         162:           0:           1:           0:      1.0000:  FALSE
Threshold=5 Number of SMILES Attributes(SA)=162 Number of active SA=61

* 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
