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=174 NactSFk=174

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  :        NA  :        NP  :        NC  : DEFECT[SAk]:  Active 
#...........:     -0.9208:           1:           6:           3:           3:      0.0053:  TRUE
(...(...(...:     -1.1548:           2:           6:           6:           5:      0.0016:  TRUE
(...(.......:     -0.3137:           3:          54:          47:          59:      0.0014:  TRUE
(...........:     -0.1062:           4:          90:          85:          90:      0.0002:  TRUE
(...1...(...:      0.1088:           5:           1:           0:           4:      1.0000:  FALSE
(...2...(...:      0.0980:           6:           2:           0:           2:      1.0000:  FALSE
(...3...(...:      0.2747:           7:           1:           2:           7:      1.0000:  FALSE
(...4...(...:      0.2249:           8:           1:           0:           1:      1.0000:  FALSE
(...5...(...:      0.3657:           9:           0:           0:           1:      1.0000:  FALSE
(...C...#...:     -3.0334:          10:           5:           0:           2:      0.0155:  TRUE
(...C...(...:     -0.1483:          11:          45:          46:          56:      0.0018:  TRUE
(...F...(...:     -0.4901:          12:           8:           8:           5:      0.0035:  TRUE
(...Br..(...:      0.2643:          13:           0:           2:           0:      1.0000:  FALSE
(...I...(...:      0.2100:          14:           0:           1:           0:      1.0000:  FALSE
(...Cl..(...:     -0.0382:          15:          31:          30:          33:      0.0006:  TRUE
(...N...#...:     -2.7429:          16:           5:           0:           1:      0.0181:  TRUE
(...N...(...:      0.5242:          17:          12:          14:          12:      0.0016:  TRUE
(...O...(...:      0.1524:          18:           3:           1:           1:      1.0000:  FALSE
(...P...(...:      0.1444:          19:           0:           1:           0:      1.0000:  FALSE
(...S...(...:      0.1353:          20:           1:           2:           0:      1.0000:  FALSE
(...c...(...:      0.0711:          21:          12:          13:          10:      0.0022:  TRUE
(...n...(...:      0.0061:          22:           0:           1:           0:      1.0000:  FALSE
/...(.......:      0.0984:          23:           2:           2:           8:      1.0000:  FALSE
/...........:      0.0181:          24:           4:           3:          11:      1.0000:  FALSE
/...3...(...:      0.4160:          25:           1:           0:           1:      1.0000:  FALSE
/...C...(...:      0.0453:          26:           2:           0:           5:      1.0000:  FALSE
/...Cl..(...:      0.3922:          27:           0:           0:           2:      1.0000:  FALSE
/...N...(...:      0.0722:          28:           0:           1:           0:      1.0000:  FALSE
/...P...(...:      0.2734:          29:           0:           1:           0:      1.0000:  FALSE
1...(...(...:      2.0432:          30:           5:           6:           9:      0.0046:  TRUE
1...(.......:      0.6413:          31:          31:          31:          33:      0.0006:  TRUE
1...(.../...:      0.4041:          32:           0:           0:           1:      1.0000:  FALSE
1...........:      0.4416:          33:          84:          78:          78:      0.0004:  TRUE
1...2...(...:      0.3574:          34:           0:           1:           3:      1.0000:  FALSE
1...C...(...:      1.6980:          35:           8:          11:          10:      0.0027:  TRUE
1...Cl..(...:      0.3146:          36:           8:           3:           6:      0.0062:  TRUE
1...N...(...:      0.4253:          37:           8:           3:           1:      0.0126:  TRUE
1...O...(...:      0.4782:          38:           0:           1:           0:      1.0000:  FALSE
1...S...(...:      0.2154:          39:           2:           3:           0:      1.0000:  FALSE
1...c...(...:     -0.0246:          40:          27:          28:          20:      0.0027:  TRUE
1...c.../...:      0.0148:          41:           0:           1:           1:      1.0000:  FALSE
1...n...(...:      0.0561:          42:           5:           7:          10:      0.0052:  TRUE
2...(...(...:      0.2338:          43:           5:           0:           1:      0.0181:  TRUE
2...(.......:     -0.6103:          44:          17:          13:          16:      0.0015:  TRUE
2...(...1...:      0.4956:          45:           1:           0:           0:      1.0000:  FALSE
2...........:      0.6681:          46:          48:          44:          38:      0.0015:  TRUE
2.../.......:      0.1885:          47:           0:           0:           1:      1.0000:  FALSE
2...1...(...:      0.1236:          48:           0:           0:           3:      1.0000:  FALSE
2...1.......:      0.3607:          49:           3:           1:           5:      1.0000:  FALSE
2...3...(...:      0.4333:          50:           1:           0:           0:      1.0000:  FALSE
2...C...#...:      0.4947:          51:           0:           1:           0:      1.0000:  FALSE
2...C...(...:      0.0374:          52:           5:           6:           2:      0.0072:  TRUE
2...C...1...:      2.0027:          53:           4:           2:           1:      1.0000:  FALSE
2...F...(...:      0.4347:          54:           0:           1:           1:      1.0000:  FALSE
2...N...(...:      0.1911:          55:           1:           4:           2:      1.0000:  FALSE
2...O...(...:      0.4810:          56:           0:           1:           0:      1.0000:  FALSE
2...c...(...:     -0.1809:          57:          19:          19:          10:      0.0045:  TRUE
2...c...1...:     -0.2330:          58:           4:           3:           1:      1.0000:  FALSE
2...n...(...:      0.1634:          59:           2:           1:           5:      1.0000:  FALSE
2...n...1...:      0.3199:          60:           2:           1:           0:      1.0000:  FALSE
2...s...1...:      0.0868:          61:           0:           1:           0:      1.0000:  FALSE
3...(.......:      0.8428:          62:           5:           4:           9:      0.0060:  TRUE
3...(.../...:      0.0032:          63:           0:           0:           1:      1.0000:  FALSE
3...(...1...:      0.3399:          64:           1:           1:           0:      1.0000:  FALSE
3...(...2...:      0.1074:          65:           0:           0:           1:      1.0000:  FALSE
3...........:     -0.4454:          66:          14:           9:          14:      0.0028:  TRUE
3.../.......:      0.4314:          67:           1:           0:           1:      1.0000:  FALSE
3...1...(...:      0.2138:          68:           0:           0:           1:      1.0000:  FALSE
3...1.......:      0.1446:          69:           0:           0:           1:      1.0000:  FALSE
3...2...(...:      0.1413:          70:           0:           0:           1:      1.0000:  FALSE
3...2.......:      0.1591:          71:           1:           0:           3:      1.0000:  FALSE
3...C...(...:      0.2279:          72:           2:           3:           7:      1.0000:  FALSE
3...C.../...:      0.2589:          73:           1:           0:           0:      1.0000:  FALSE
3...C...2...:      0.4685:          74:           0:           1:           0:      1.0000:  FALSE
3...N...(...:      0.3451:          75:           0:           2:           0:      1.0000:  FALSE
3...O...(...:      0.3187:          76:           0:           1:           0:      1.0000:  FALSE
3...c...(...:     -1.2765:          77:           5:           2:           3:      0.0063:  TRUE
3...c...1...:      0.3990:          78:           2:           1:           0:      1.0000:  FALSE
3...s...2...:      0.1141:          79:           0:           1:           0:      1.0000:  FALSE
4...(.......:      0.1636:          80:           1:           1:           2:      1.0000:  FALSE
4...........:     -1.1236:          81:           4:           2:           2:      1.0000:  FALSE
4...2...(...:      0.3481:          82:           0:           0:           1:      1.0000:  FALSE
4...2.......:      0.1746:          83:           1:           0:           1:      1.0000:  FALSE
4...2...3...:      0.0424:          84:           1:           0:           0:      1.0000:  FALSE
4...C...(...:      0.1716:          85:           1:           1:           1:      1.0000:  FALSE
4...C...3...:      0.0729:          86:           1:           0:           0:      1.0000:  FALSE
4...N...(...:      0.1323:          87:           0:           1:           0:      1.0000:  FALSE
4...O...(...:      0.3289:          88:           0:           1:           0:      1.0000:  FALSE
4...O...4...:      0.2399:          89:           0:           0:           1:      1.0000:  FALSE
4...c...(...:      0.3202:          90:           1:           0:           0:      1.0000:  FALSE
4...c...2...:      0.4635:          91:           0:           1:           0:      1.0000:  FALSE
4...n...(...:      0.3768:          92:           1:           0:           0:      1.0000:  FALSE
5...(.......:      0.4452:          93:           0:           0:           1:      1.0000:  FALSE
5...........:      0.0155:          94:           1:           0:           1:      1.0000:  FALSE
5...3.......:      0.1326:          95:           1:           0:           1:      1.0000:  FALSE
5...3...1...:      0.1232:          96:           0:           0:           1:      1.0000:  FALSE
5...4.......:      0.2716:          97:           1:           0:           0:      1.0000:  FALSE
5...O...4...:      0.4001:          98:           1:           0:           0:      1.0000:  FALSE
=...(...(...:     -1.4564:          99:          11:          11:           7:      0.0034:  TRUE
=...(.......:      0.2120:         100:          55:          56:          58:      0.0006:  TRUE
=...(...1...:      0.4286:         101:           1:           0:           0:      1.0000:  FALSE
=...........:      0.1834:         102:          68:          64:          68:      0.0002:  TRUE
=...1...(...:      0.0497:         103:           0:           0:           1:      1.0000:  FALSE
=...1.......:      0.5285:         104:           7:           4:           3:      0.0061:  TRUE
=...2.......:      0.4854:         105:           3:           6:           6:      1.0000:  FALSE
=...3.......:      0.3692:         106:           2:           1:           0:      1.0000:  FALSE
=...C...(...:     -0.2680:         107:          17:          13:          18:      0.0021:  TRUE
=...C.../...:      0.0410:         108:           3:           1:           7:      1.0000:  FALSE
=...C...1...:      1.7348:         109:           6:           3:           3:      0.0053:  TRUE
=...C...2...:      0.1292:         110:           3:           1:           3:      1.0000:  FALSE
=...C...4...:      0.1867:         111:           0:           1:           0:      1.0000:  FALSE
=...N...(...:      0.1976:         112:           0:           0:           1:      1.0000:  FALSE
=...N.../...:      0.0764:         113:           1:           3:           0:      1.0000:  FALSE
=...N...1...:      0.2279:         114:           0:           1:           1:      1.0000:  FALSE
=...N...2...:      0.4564:         115:           0:           1:           1:      1.0000:  FALSE
=...N...3...:      0.4366:         116:           1:           0:           0:      1.0000:  FALSE
=...O...(...:     -0.8109:         117:          41:          41:          40:      0.0004:  TRUE
=...P...(...:      0.3012:         118:           4:           3:           6:      1.0000:  FALSE
=...S...(...:      0.3025:         119:          14:          19:          18:      0.0026:  TRUE
C...#.......:      0.1577:         120:           6:           3:           3:      0.0053:  TRUE
C...#...C...:      0.0937:         121:           0:           1:           2:      1.0000:  FALSE
C...(...(...:      0.8454:         122:          17:          12:          20:      0.0034:  TRUE
C...(.......:      0.1056:         123:          76:          75:          88:      0.0013:  TRUE
C...(.../...:      0.3856:         124:           1:           2:           6:      1.0000:  FALSE
C...(...1...:      0.4218:         125:           7:           9:           6:      0.0033:  TRUE
C...(...2...:     -0.5688:         126:           5:           8:           6:      0.0040:  TRUE
C...(...3...:      0.2737:         127:           2:           1:           3:      1.0000:  FALSE
C...(...4...:      0.2582:         128:           0:           1:           0:      1.0000:  FALSE
C...(...=...:      0.2391:         129:          30:          29:          37:      0.0018:  TRUE
C...(...C...:     -0.1566:         130:          37:          37:          51:      0.0026:  TRUE
C...........:      0.1890:         131:          77:          80:          88:      0.0011:  TRUE
C.../...(...:      0.0172:         132:           1:           1:           5:      1.0000:  FALSE
C.../.......:      1.4130:         133:           4:           1:          10:      1.0000:  FALSE
C.../...2...:      0.3196:         134:           0:           0:           1:      1.0000:  FALSE
C.../...3...:      0.4923:         135:           1:           0:           1:      1.0000:  FALSE
C.../...C...:      0.3767:         136:           2:           0:           2:      1.0000:  FALSE
C...1...(...:      0.2667:         137:           3:           2:           5:      1.0000:  FALSE
C...1.......:     -0.8032:         138:          22:          16:          17:      0.0020:  TRUE
C...1...2...:      0.2255:         139:           2:           1:           0:      1.0000:  FALSE
C...1...=...:     -1.3631:         140:           7:           4:           3:      0.0061:  TRUE
C...1...C...:      0.0803:         141:           3:           6:           4:      1.0000:  FALSE
C...2...(...:      0.1695:         142:           3:           3:           0:      1.0000:  FALSE
C...2.......:     -0.1997:         143:          14:          17:          12:      0.0029:  TRUE
C...2...=...:      0.4054:         144:           3:           6:           6:      1.0000:  FALSE
C...2...C...:      1.1513:         145:           4:           3:           2:      1.0000:  FALSE
C...3...(...:      0.1823:         146:           2:           2:           7:      1.0000:  FALSE
C...3.......:     -1.4853:         147:           6:           4:           7:      0.0037:  TRUE
C...3...5...:      0.0310:         148:           1:           0:           0:      1.0000:  FALSE
C...3...=...:      0.2995:         149:           2:           1:           0:      1.0000:  FALSE
C...3...C...:      0.0382:         150:           2:           0:           0:      1.0000:  FALSE
C...4...(...:      0.3727:         151:           1:           1:           1:      1.0000:  FALSE
C...4.......:      0.1969:         152:           2:           2:           1:      1.0000:  FALSE
C...4...2...:      0.2469:         153:           1:           0:           0:      1.0000:  FALSE
C...4...C...:      0.2059:         154:           0:           1:           0:      1.0000:  FALSE
C...=...(...:      2.2037:         155:           4:           1:          12:      1.0000:  FALSE
C...=.......:     -0.5359:         156:          24:          17:          28:      0.0034:  TRUE
C...=...1...:      2.2700:         157:           4:           2:           2:      1.0000:  FALSE
C...=...2...:      0.1631:         158:           1:           3:           4:      1.0000:  FALSE
C...=...3...:      0.0892:         159:           2:           0:           0:      1.0000:  FALSE
C...=...C...:      0.3021:         160:           6:           2:           7:      0.0073:  TRUE
C...C...#...:      0.4322:         161:           0:           1:           2:      1.0000:  FALSE
C...C...(...:     -0.1004:         162:          37:          44:          41:      0.0017:  TRUE
C...C.......:      0.4214:         163:          46:          53:          45:      0.0015:  TRUE
C...C...1...:      1.0344:         164:           6:           7:           2:      0.0078:  TRUE
C...C...2...:      0.2447:         165:           3:           6:           3:      1.0000:  FALSE
C...C...3...:      0.3508:         166:           2:           1:           1:      1.0000:  FALSE
C...C...=...:     -0.2898:         167:           4:           6:           4:      1.0000:  FALSE
C...C...C...:      0.0760:         168:          12:          16:           7:      0.0061:  TRUE
C...Cl..(...:      0.1819:         169:           0:           2:           0:      1.0000:  FALSE
C...N...(...:      1.0058:         170:          14:          19:          20:      0.0026:  TRUE
C...N...1...:      1.4562:         171:           4:           2:           1:      1.0000:  FALSE
C...N...2...:      0.0882:         172:           1:           0:           0:      1.0000:  FALSE
C...N...3...:      0.4473:         173:           1:           0:           0:      1.0000:  FALSE
C...N...=...:      0.1348:         174:           0:           1:           0:      1.0000:  FALSE
C...N...C...:      0.2079:         175:           0:           1:           0:      1.0000:  FALSE
C...O...(...:     -0.2989:         176:          30:          41:          45:      0.0030:  TRUE
C...O...1...:     -1.3696:         177:           4:           0:           0:      1.0000:  FALSE
C...O...2...:      0.0276:         178:           3:           1:           0:      1.0000:  FALSE
C...O...C...:      1.8777:         179:           6:           4:           2:      0.0072:  TRUE
C...S...(...:      0.5004:         180:          15:          11:           8:      0.0044:  TRUE
C...S...1...:      0.0422:         181:           0:           0:           2:      1.0000:  FALSE
C...S...2...:      0.1210:         182:           2:           0:           0:      1.0000:  FALSE
C...S...C...:      0.4088:         183:           0:           1:           3:      1.0000:  FALSE
C...\...(...:      0.4282:         184:           1:           1:           6:      1.0000:  FALSE
C...\...C...:      0.3133:         185:           2:           1:           1:      1.0000:  FALSE
C...c...1...:     -1.2787:         186:           9:           7:           6:      0.0028:  TRUE
C...c...2...:      0.1694:         187:           2:           1:           2:      1.0000:  FALSE
C...c...3...:      0.0016:         188:           2:           0:           0:      1.0000:  FALSE
C...n...1...:      0.1298:         189:           2:           1:           4:      1.0000:  FALSE
C...n...2...:      0.4875:         190:           0:           1:           0:      1.0000:  FALSE
C...n...3...:      0.2374:         191:           0:           1:           0:      1.0000:  FALSE
F...(...(...:      0.7858:         192:           6:           5:           3:      0.0046:  TRUE
F...(.......:     -0.3205:         193:           8:           9:           5:      0.0044:  TRUE
F...(...C...:      0.6132:         194:           6:           4:           3:      0.0049:  TRUE
F...(...F...:     -1.6408:         195:           4:           2:           2:      1.0000:  FALSE
F...........:     -0.1971:         196:          10:           9:           6:      0.0034:  TRUE
F...2.......:      0.3949:         197:           0:           1:           2:      1.0000:  FALSE
F...C...(...:      0.2843:         198:           1:           2:           1:      1.0000:  FALSE
F...C.......:      0.3021:         199:           1:           2:           1:      1.0000:  FALSE
F...c...1...:      0.4215:         200:           2:           0:           0:      1.0000:  FALSE
F...c...3...:      0.4063:         201:           1:           0:           0:      1.0000:  FALSE
Br..(.......:      0.1473:         202:           0:           2:           0:      1.0000:  FALSE
Br..........:      0.4019:         203:           1:           5:           2:      1.0000:  FALSE
Br..1.......:      0.4986:         204:           1:           1:           0:      1.0000:  FALSE
Br..2.......:      0.1518:         205:           0:           0:           1:      1.0000:  FALSE
Br..C.......:      0.4995:         206:           0:           1:           0:      1.0000:  FALSE
Br..C...2...:      0.0410:         207:           0:           1:           0:      1.0000:  FALSE
Br..\...C...:      0.4835:         208:           0:           0:           1:      1.0000:  FALSE
Br..c...1...:      0.2713:         209:           0:           1:           0:      1.0000:  FALSE
I...(.......:      0.3442:         210:           0:           1:           0:      1.0000:  FALSE
I...........:      0.2243:         211:           1:           1:           0:      1.0000:  FALSE
I...2.......:      0.3700:         212:           1:           0:           0:      1.0000:  FALSE
Cl..(...(...:      0.4779:         213:           7:           8:           5:      0.0036:  TRUE
Cl..(.......:      0.2320:         214:          34:          33:          36:      0.0006:  TRUE
Cl..(...1...:      2.2569:         215:           4:           1:           5:      1.0000:  FALSE
Cl..(...2...:      0.3056:         216:           2:           2:           6:      1.0000:  FALSE
Cl..(...3...:      0.1714:         217:           2:           2:           6:      1.0000:  FALSE
Cl..(...4...:      0.1795:         218:           1:           0:           2:      1.0000:  FALSE
Cl..(...5...:      0.0221:         219:           0:           0:           1:      1.0000:  FALSE
Cl..(...=...:      0.0661:         220:           3:           0:           2:      1.0000:  FALSE
Cl..(...C...:      0.1945:         221:          10:          13:          11:      0.0024:  TRUE
Cl..(...F...:      0.0711:         222:           1:           1:           0:      1.0000:  FALSE
Cl..(...Cl..:      0.1505:         223:           3:           8:           6:      1.0000:  FALSE
Cl..........:      0.2437:         224:          47:          39:          48:      0.0013:  TRUE
Cl../...(...:      0.0451:         225:           0:           0:           2:      1.0000:  FALSE
Cl../.......:      0.0660:         226:           0:           0:           2:      1.0000:  FALSE
Cl../...C...:      0.3118:         227:           0:           0:           1:      1.0000:  FALSE
Cl..1...(...:      0.2777:         228:           3:           1:           0:      1.0000:  FALSE
Cl..1.......:      1.1904:         229:          16:          11:          10:      0.0034:  TRUE
Cl..1...C...:      0.1969:         230:           0:           0:           1:      1.0000:  FALSE
Cl..2.......:      0.2220:         231:           2:           0:           3:      1.0000:  FALSE
Cl..3.......:      0.3356:         232:           0:           1:           0:      1.0000:  FALSE
Cl..5.......:      0.1931:         233:           0:           0:           1:      1.0000:  FALSE
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Cl..C...(...:      0.4799:         235:           2:           3:           1:      1.0000:  FALSE
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c...4...N...:      0.2693:         476:           0:           1:           0:      1.0000:  FALSE
c...4...c...:      0.4813:         477:           1:           0:           0:      1.0000:  FALSE
c...C...#...:      0.0049:         478:           1:           1:           0:      1.0000:  FALSE
c...C...(...:      0.2216:         479:           2:           1:           3:      1.0000:  FALSE
c...C.......:      0.4330:         480:          13:           8:           7:      0.0045:  TRUE
c...C...C...:      0.3833:         481:           2:           1:           0:      1.0000:  FALSE
c...C...N...:      0.1129:         482:           0:           1:           0:      1.0000:  FALSE
c...C...O...:      0.4543:         483:           0:           0:           2:      1.0000:  FALSE
c...C...S...:      0.0969:         484:           1:           0:           2:      1.0000:  FALSE
c...F.......:      0.4804:         485:           3:           0:           0:      1.0000:  FALSE
c...Br......:      0.3998:         486:           0:           1:           0:      1.0000:  FALSE
c...Cl......:      0.9930:         487:          19:          17:          23:      0.0020:  TRUE
c...N...(...:      1.3514:         488:           4:           1:           0:      1.0000:  FALSE
c...N.......:      0.9627:         489:           7:           2:           3:      0.0088:  TRUE
c...N...1...:      0.1531:         490:           1:           0:           0:      1.0000:  FALSE
c...N...=...:      0.4084:         491:           0:           1:           1:      1.0000:  FALSE
c...O...(...:     -0.7780:         492:          11:           8:          11:      0.0020:  TRUE
c...O.......:      0.4146:         493:          16:          16:          18:      0.0010:  TRUE
c...O...2...:      0.0248:         494:           2:           0:           2:      1.0000:  FALSE
c...O...C...:      0.0122:         495:           1:           9:           5:      1.0000:  FALSE
c...S...(...:      0.4466:         496:           0:           1:           0:      1.0000:  FALSE
c...S.......:      0.0062:         497:           1:           4:           3:      1.0000:  FALSE
c...S...C...:      0.2008:         498:           1:           3:           3:      1.0000:  FALSE
c...c...(...:      0.3674:         499:          50:          50:          45:      0.0010:  TRUE
c...c.......:      0.1136:         500:          67:          64:          56:      0.0012:  TRUE
c...c...1...:     -0.0198:         501:          50:          53:          48:      0.0010:  TRUE
c...c...2...:      0.5351:         502:          36:          30:          23:      0.0031:  TRUE
c...c...3...:      1.2635:         503:           8:           4:           4:      0.0053:  TRUE
c...c...4...:      0.1046:         504:           1:           0:           0:      1.0000:  FALSE
c...c...c...:      0.2748:         505:          48:          48:          47:      0.0004:  TRUE
c...n...(...:      0.5594:         506:           4:           6:          12:      1.0000:  FALSE
c...n...1...:     -2.0001:         507:           7:          10:          14:      0.0051:  TRUE
c...n...2...:      0.3943:         508:           2:           3:           6:      1.0000:  FALSE
c...n...3...:      0.3237:         509:           0:           2:           1:      1.0000:  FALSE
c...n...4...:      0.3219:         510:           1:           0:           0:      1.0000:  FALSE
c...n...c...:      0.8382:         511:           9:           6:           9:      0.0026:  TRUE
c...o...(...:      0.1592:         512:           0:           0:           1:      1.0000:  FALSE
c...o...2...:      0.2707:         513:           0:           1:           0:      1.0000:  FALSE
c...s...c...:      0.3694:         514:           1:           0:           0:      1.0000:  FALSE
[xyx10].....:      0.3304:         515:           2:           1:           0:      1.0000:  FALSE
[xyx11].....:      0.0574:         516:           0:           0:           2:      1.0000:  FALSE
[xyx12].....:      0.1440:         517:           0:           0:           1:      1.0000:  FALSE
[xyx0]......:     -0.9552:         518:           7:           5:           5:      0.0024:  TRUE
[xyx1]......:     -0.0611:         519:          16:          16:          11:      0.0029:  TRUE
[xyx2]......:      0.1151:         520:          17:          15:          15:      0.0008:  TRUE
[xyx3]......:     -0.5750:         521:          16:          18:          17:      0.0013:  TRUE
[xyx4]......:      1.2470:         522:           5:          14:          10:      0.0073:  TRUE
[xyx5]......:      0.1101:         523:          10:           9:          14:      0.0032:  TRUE
[xyx6]......:      0.0834:         524:          12:           3:           7:      0.0087:  TRUE
[xyx7]......:     -0.0739:         525:           5:           4:           3:      0.0035:  TRUE
[xyx8]......:      0.4336:         526:           2:           1:           3:      1.0000:  FALSE
[xyx9]......:      0.4154:         527:           0:           1:           2:      1.0000:  FALSE
[xyyx0].....:      0.6401:         528:          78:          80:          83:      0.0006:  TRUE
[xyyx1].....:      1.2008:         529:          12:           5:           7:      0.0061:  TRUE
[xyyx2].....:      0.1480:         530:           1:           2:           0:      1.0000:  FALSE
[xyyx3].....:      0.3498:         531:           1:           0:           0:      1.0000:  FALSE
[xyzyx0]....:     -0.9366:         532:          70:          72:          68:      0.0007:  TRUE
[xyzyx1]....:     -0.1434:         533:          20:          12:          15:      0.0034:  TRUE
[xyzyx2]....:      0.2955:         534:           2:           2:           5:      1.0000:  FALSE
[xyzyx3]....:      0.1100:         535:           0:           0:           2:      1.0000:  FALSE
[xyzyx4]....:      0.4746:         536:           0:           1:           0:      1.0000:  FALSE
n...(.......:     -0.3095:         537:           9:           9:          16:      0.0047:  TRUE
n...(...1...:      0.4627:         538:           1:           1:           3:      1.0000:  FALSE
n...(...3...:      0.1069:         539:           1:           0:           0:      1.0000:  FALSE
n...(...C...:      0.5092:         540:           7:           7:          11:      0.0037:  TRUE
n...(...Cl..:      0.2002:         541:           2:           0:           4:      1.0000:  FALSE
n...(...c...:      0.3238:         542:           2:           1:           1:      1.0000:  FALSE
n...(...n...:      0.4211:         543:           0:           1:           0:      1.0000:  FALSE
n...........:      0.4795:         544:          17:          19:          22:      0.0021:  TRUE
n...1...(...:     -0.4360:         545:           4:           3:           5:      1.0000:  FALSE
n...1.......:     -0.1842:         546:          10:          13:          14:      0.0025:  TRUE
n...1...C...:      0.0852:         547:           1:           0:           0:      1.0000:  FALSE
n...1...c...:      1.7105:         548:           5:          10:          14:      0.0070:  TRUE
n...1...n...:      0.0060:         549:           1:           1:           0:      1.0000:  FALSE
n...2...(...:      0.1737:         550:           1:           0:           3:      1.0000:  FALSE
n...2.......:     -1.3745:         551:           5:           4:           6:      0.0028:  TRUE
n...2...c...:      0.6241:         552:           4:           3:           6:      1.0000:  FALSE
n...2...n...:      0.4199:         553:           1:           1:           0:      1.0000:  FALSE
n...3.......:      0.2928:         554:           1:           2:           1:      1.0000:  FALSE
n...3...c...:      0.0781:         555:           1:           1:           1:      1.0000:  FALSE
n...3...n...:      0.0604:         556:           0:           1:           0:      1.0000:  FALSE
n...4.......:      0.2399:         557:           1:           0:           0:      1.0000:  FALSE
n...4...c...:      0.4971:         558:           1:           0:           0:      1.0000:  FALSE
n...C...(...:      0.3860:         559:           2:           3:           4:      1.0000:  FALSE
n...C.......:      0.2980:         560:           2:           3:           4:      1.0000:  FALSE
n...c...(...:     -0.1041:         561:           6:           8:          11:      0.0046:  TRUE
n...c.......:      0.1938:         562:          16:          19:          22:      0.0025:  TRUE
n...c...1...:      0.4746:         563:           5:           4:           5:      0.0014:  TRUE
n...c...2...:      0.4023:         564:           5:           6:           5:      0.0018:  TRUE
n...c...3...:      0.0386:         565:           1:           2:           0:      1.0000:  FALSE
n...c...4...:      0.0348:         566:           1:           0:           0:      1.0000:  FALSE
n...c...c...:     -0.5415:         567:           4:           1:           1:      1.0000:  FALSE
n...c...n...:     -0.1601:         568:           5:           5:           9:      0.0048:  TRUE
n...n...(...:      0.1553:         569:           1:           0:           0:      1.0000:  FALSE
n...n.......:      0.0580:         570:           1:           0:           0:      1.0000:  FALSE
n...n...3...:      0.2037:         571:           1:           0:           0:      1.0000:  FALSE
n...s...(...:      0.1849:         572:           0:           1:           0:      1.0000:  FALSE
o...(.......:      0.3556:         573:           0:           0:           1:      1.0000:  FALSE
o...(...1...:      0.2192:         574:           0:           0:           1:      1.0000:  FALSE
o...........:      0.2290:         575:           0:           1:           1:      1.0000:  FALSE
o...2.......:      0.1909:         576:           0:           1:           0:      1.0000:  FALSE
o...c.......:      0.0285:         577:           0:           1:           1:      1.0000:  FALSE
o...c...2...:      0.0230:         578:           0:           0:           1:      1.0000:  FALSE
o...c...c...:      0.2655:         579:           0:           1:           0:      1.0000:  FALSE
s...(.......:      0.3667:         580:           0:           1:           0:      1.0000:  FALSE
s...(...C...:      0.1803:         581:           0:           1:           0:      1.0000:  FALSE
s...........:      0.1603:         582:           1:           3:           0:      1.0000:  FALSE
s...1.......:      0.1097:         583:           0:           1:           0:      1.0000:  FALSE
s...2.......:      0.2062:         584:           0:           2:           0:      1.0000:  FALSE
s...2...c...:      0.3850:         585:           0:           1:           0:      1.0000:  FALSE
s...3.......:      0.4593:         586:           0:           1:           0:      1.0000:  FALSE
s...3...c...:      0.4064:         587:           0:           1:           0:      1.0000:  FALSE
s...c...(...:      0.1258:         588:           1:           0:           0:      1.0000:  FALSE
s...c.......:      0.0652:         589:           1:           0:           0:      1.0000:  FALSE
s...c...1...:      0.2436:         590:           1:           0:           0:      1.0000:  FALSE
s...n.......:      0.1248:         591:           0:           1:           0:      1.0000:  FALSE
s...n...1...:      0.0690:         592:           0:           1:           0:      1.0000:  FALSE
Threshold=4 Number of SMILES Attributes(SA)=592 Number of active SA=174

* List of attributes which are absent in invisible training set and not blocked:
   1 (...C...#...
   2 (...N...#...
   3 2...(...(...

* List of attributes which are absent in calibration set and not blocked:
   1 S...(...=...
   2 c...1...N...

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