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= 61 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
=...4.......:          31:           0:           0:           0:      1.0000:  FALSE
=...5.......:          32:           0:           0:           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:           9:          10:           6:      0.0042:  TRUE
C...(.......:          37:          73:          65:          68:      0.0008:  TRUE
C...........:          38:          78:          74:          73:      0.0005:  TRUE
C.../.......:          39:           4:           7:           8:      1.0000:  FALSE
C...1.......:          40:          21:          27:          11:      0.0071:  TRUE
C...2.......:          41:          19:          14:          12:      0.0039:  TRUE
C...3.......:          42:           7:           9:           6:      0.0036:  TRUE
C...4.......:          43:           0:           3:           1:      1.0000:  FALSE
C...5.......:          44:           0:           1:           0:      1.0000:  FALSE
C...6.......:          45:           0:           1:           0:      1.0000:  FALSE
C...7.......:          46:           0:           1:           0:      1.0000:  FALSE
C...=.......:          47:          31:          37:          28:      0.0025:  TRUE
C...C.......:          48:          49:          43:          45:      0.0009:  TRUE
F...(.......:          49:          10:           8:          13:      0.0040:  TRUE
F...........:          50:          10:           8:          15:      0.0054:  TRUE
F...1.......:          51:           0:           2:           0:      1.0000:  FALSE
F...2.......:          52:           1:           1:           1:      1.0000:  FALSE
F...3.......:          53:           0:           0:           0:      1.0000:  FALSE
F...C.......:          54:           1:           0:           4:      1.0000:  FALSE
Br..(.......:          55:           5:           2:           1:      1.0000:  FALSE
Br..........:          56:           8:           3:           1:      0.0147:  TRUE
Br../.......:          57:           1:           0:           0:      1.0000:  FALSE
Br..C.......:          58:           2:           0:           1:      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:          38:          30:          32:      0.0018:  TRUE
Cl../.......:          64:           0:           0:           1:      1.0000:  FALSE
Cl..1.......:          65:           7:           6:           5:      0.0027:  TRUE
Cl..2.......:          66:           1:           1:           0:      1.0000:  FALSE
Cl..3.......:          67:           1:           0:           0:      1.0000:  FALSE
Cl..C.......:          68:           8:           5:           5:      0.0041:  TRUE
N...#.......:          69:           6:           7:           5:      0.0030:  TRUE
N...(.......:          70:          37:          28:          33:      0.0021:  TRUE
N...........:          71:          51:          39:          45:      0.0021:  TRUE
N.../.......:          72:           3:           1:           1:      1.0000:  FALSE
N...1.......:          73:           9:           9:          10:      0.0010:  TRUE
N...2.......:          74:           5:           5:           6:      1.0000:  FALSE
N...3.......:          75:           1:           4:           0:      1.0000:  FALSE
N...4.......:          76:           0:           1:           0:      1.0000:  FALSE
N...=.......:          77:           8:           8:           8:      0.0002:  TRUE
N...C.......:          78:          22:          20:          20:      0.0007:  TRUE
N...Cl......:          79:           1:           1:           0:      1.0000:  FALSE
N...N.......:          80:           2:           3:           2:      1.0000:  FALSE
O...(.......:          81:          59:          55:          56:      0.0004:  TRUE
O...........:          82:          68:          71:          70:      0.0006:  TRUE
O.../.......:          83:           0:           2:           0:      1.0000:  FALSE
O...1.......:          84:           3:          10:           4:      1.0000:  FALSE
O...2.......:          85:           2:           4:           3:      1.0000:  FALSE
O...3.......:          86:           0:           1:           1:      1.0000:  FALSE
O...4.......:          87:           0:           2:           1:      1.0000:  FALSE
O...5.......:          88:           0:           2:           0:      1.0000:  FALSE
O...6.......:          89:           0:           1:           0:      1.0000:  FALSE
O...7.......:          90:           0:           1:           0:      1.0000:  FALSE
O...=.......:          91:          58:          56:          49:      0.0013:  TRUE
O...B.......:          92:           0:           0:           1:      1.0000:  FALSE
O...C.......:          93:          39:          45:          39:      0.0015:  TRUE
O...N.......:          94:           1:           1:           1:      1.0000:  FALSE
P...(.......:          95:           5:          11:           9:      1.0000:  FALSE
P...........:          96:           5:          11:           9:      1.0000:  FALSE
P...=.......:          97:           0:           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:          15:          19:          15:      0.0023:  TRUE
S...........:         102:          22:          28:          21:      0.0027:  TRUE
S.../.......:         103:           2:           0:           0:      1.0000:  FALSE
S...1.......:         104:           2:           2:           1:      1.0000:  FALSE
S...2.......:         105:           0:           3:           1:      1.0000:  FALSE
S...3.......:         106:           2:           0:           1:      1.0000:  FALSE
S...6.......:         107:           0:           0:           0:      1.0000:  FALSE
S...=.......:         108:           8:           7:          10:      0.0030:  TRUE
S...C.......:         109:           9:          13:          14:      0.0036:  TRUE
S...N.......:         110:           6:           4:           2:      0.0084:  TRUE
S...O.......:         111:           0:           1:           0:      1.0000:  FALSE
S...P.......:         112:           2:           2:           4:      1.0000:  FALSE
S...S.......:         113:           0:           1:           1:      1.0000:  FALSE
\...(.......:         114:           4:           5:           6:      1.0000:  FALSE
\...........:         115:           7:          11:          10:      0.0039:  TRUE
\...1.......:         116:           0:           1:           0:      1.0000:  FALSE
\...2.......:         117:           1:           0:           1:      1.0000:  FALSE
\...C.......:         118:           6:          11:           9:      0.0051:  TRUE
\...Br......:         119:           0:           0:           0:      1.0000:  FALSE
\...Cl......:         120:           0:           2:           2:      1.0000:  FALSE
\...N.......:         121:           3:           3:           3:      1.0000:  FALSE
\...O.......:         122:           1:           2:           2:      1.0000:  FALSE
\...S.......:         123:           0:           1:           0:      1.0000:  FALSE
[C@@H]......:         124:           3:           5:           5:      1.0000:  FALSE
[C@@].......:         125:           1:           2:           1:      1.0000:  FALSE
[C@H].......:         126:           3:           4:           3:      1.0000:  FALSE
[C@]........:         127:           0:           1:           0:      1.0000:  FALSE
[N+]........:         128:           7:           3:           6:      0.0062:  TRUE
[O-]........:         129:           7:           3:           6:      0.0062:  TRUE
c...(.......:         130:          52:          40:          50:      0.0020:  TRUE
c...........:         131:          60:          49:          57:      0.0015:  TRUE
c.../.......:         132:           2:           0:           1:      1.0000:  FALSE
c...1.......:         133:          57:          44:          56:      0.0019:  TRUE
c...2.......:         134:          33:          25:          27:      0.0022:  TRUE
c...3.......:         135:          13:           8:           7:      0.0053:  TRUE
c...4.......:         136:           0:           3:           1:      1.0000:  FALSE
c...5.......:         137:           0:           1:           0:      1.0000:  FALSE
c...6.......:         138:           0:           0:           0:      1.0000:  FALSE
c...C.......:         139:          12:          11:           8:      0.0032:  TRUE
c...F.......:         140:           0:           0:           1:      1.0000:  FALSE
c...Br......:         141:           2:           2:           0:      1.0000:  FALSE
c...Cl......:         142:          13:          14:          10:      0.0029:  TRUE
c...N.......:         143:           6:           3:           7:      0.0063:  TRUE
c...O.......:         144:          13:          10:          21:      0.0063:  TRUE
c...S.......:         145:           2:           3:           2:      1.0000:  FALSE
c...\.......:         146:           0:           1:           1:      1.0000:  FALSE
c...c.......:         147:          55:          44:          50:      0.0017:  TRUE
n...(.......:         148:          15:           8:          10:      0.0052:  TRUE
n...........:         149:          26:          13:          21:      0.0053:  TRUE
n...1.......:         150:          13:           5:          10:      0.0071:  TRUE
n...2.......:         151:           7:           6:           6:      0.0012:  TRUE
n...3.......:         152:           2:           1:           2:      1.0000:  FALSE
n...4.......:         153:           0:           0:           0:      1.0000:  FALSE
n...C.......:         154:           4:           0:           4:      1.0000:  FALSE
n...c.......:         155:          24:          11:          21:      0.0057:  TRUE
n...n.......:         156:           0:           2:           1:      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:           1:      1.0000:  FALSE
s...........:         165:           2:           2:           4:      1.0000:  FALSE
s...1.......:         166:           1:           0:           1:      1.0000:  FALSE
s...2.......:         167:           1:           0:           0:      1.0000:  FALSE
s...c.......:         168:           0:           2:           3:      1.0000:  FALSE
s...n.......:         169:           1:           1:           0:      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=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
