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 
#...........:      1.5058:           1:           6:           3:           3:      0.0053:  TRUE
(...(...(...:      0.0789:           2:           6:           6:           5:      0.0016:  TRUE
(...(.......:      0.3643:           3:          54:          47:          59:      0.0014:  TRUE
(...........:      0.1003:           4:          90:          85:          90:      0.0002:  TRUE
(...1...(...:      0.0174:           5:           1:           0:           4:      1.0000:  FALSE
(...2...(...:      0.0568:           6:           2:           0:           2:      1.0000:  FALSE
(...3...(...:      0.1384:           7:           1:           2:           7:      1.0000:  FALSE
(...4...(...:      0.3465:           8:           1:           0:           1:      1.0000:  FALSE
(...5...(...:      0.0245:           9:           0:           0:           1:      1.0000:  FALSE
(...C...#...:     -2.7962:          10:           5:           0:           2:      0.0155:  TRUE
(...C...(...:      0.2723:          11:          45:          46:          56:      0.0018:  TRUE
(...F...(...:     -0.2960:          12:           8:           8:           5:      0.0035:  TRUE
(...Br..(...:      0.1463:          13:           0:           2:           0:      1.0000:  FALSE
(...I...(...:      0.1437:          14:           0:           1:           0:      1.0000:  FALSE
(...Cl..(...:     -0.2056:          15:          31:          30:          33:      0.0006:  TRUE
(...N...#...:     -4.4075:          16:           5:           0:           1:      0.0181:  TRUE
(...N...(...:     -0.1659:          17:          12:          14:          12:      0.0016:  TRUE
(...O...(...:      0.4053:          18:           3:           1:           1:      1.0000:  FALSE
(...P...(...:      0.3793:          19:           0:           1:           0:      1.0000:  FALSE
(...S...(...:      0.3203:          20:           1:           2:           0:      1.0000:  FALSE
(...c...(...:      0.6417:          21:          12:          13:          10:      0.0022:  TRUE
(...n...(...:      0.3189:          22:           0:           1:           0:      1.0000:  FALSE
/...(.......:      0.3955:          23:           2:           2:           8:      1.0000:  FALSE
/...........:      0.0602:          24:           4:           3:          11:      1.0000:  FALSE
/...3...(...:      0.4358:          25:           1:           0:           1:      1.0000:  FALSE
/...C...(...:      0.3192:          26:           2:           0:           5:      1.0000:  FALSE
/...Cl..(...:      0.1151:          27:           0:           0:           2:      1.0000:  FALSE
/...N...(...:      0.3807:          28:           0:           1:           0:      1.0000:  FALSE
/...P...(...:      0.3257:          29:           0:           1:           0:      1.0000:  FALSE
1...(...(...:      1.7183:          30:           5:           6:           9:      0.0046:  TRUE
1...(.......:      0.4939:          31:          31:          31:          33:      0.0006:  TRUE
1...(.../...:      0.4875:          32:           0:           0:           1:      1.0000:  FALSE
1...........:     -0.0314:          33:          84:          78:          78:      0.0004:  TRUE
1...2...(...:      0.3144:          34:           0:           1:           3:      1.0000:  FALSE
1...C...(...:      2.0920:          35:           8:          11:          10:      0.0027:  TRUE
1...Cl..(...:      1.0271:          36:           8:           3:           6:      0.0062:  TRUE
1...N...(...:      0.7277:          37:           8:           3:           1:      0.0126:  TRUE
1...O...(...:      0.0617:          38:           0:           1:           0:      1.0000:  FALSE
1...S...(...:      0.0920:          39:           2:           3:           0:      1.0000:  FALSE
1...c...(...:      0.6065:          40:          27:          28:          20:      0.0027:  TRUE
1...c.../...:      0.3681:          41:           0:           1:           1:      1.0000:  FALSE
1...n...(...:      0.3902:          42:           5:           7:          10:      0.0052:  TRUE
2...(...(...:     -0.8788:          43:           5:           0:           1:      0.0181:  TRUE
2...(.......:      0.0455:          44:          17:          13:          16:      0.0015:  TRUE
2...(...1...:      0.3912:          45:           1:           0:           0:      1.0000:  FALSE
2...........:     -0.4982:          46:          48:          44:          38:      0.0015:  TRUE
2.../.......:      0.1481:          47:           0:           0:           1:      1.0000:  FALSE
2...1...(...:      0.0370:          48:           0:           0:           3:      1.0000:  FALSE
2...1.......:      0.4396:          49:           3:           1:           5:      1.0000:  FALSE
2...3...(...:      0.1617:          50:           1:           0:           0:      1.0000:  FALSE
2...C...#...:      0.3068:          51:           0:           1:           0:      1.0000:  FALSE
2...C...(...:      0.6710:          52:           5:           6:           2:      0.0072:  TRUE
2...C...1...:      1.9569:          53:           4:           2:           1:      1.0000:  FALSE
2...F...(...:      0.3715:          54:           0:           1:           1:      1.0000:  FALSE
2...N...(...:      0.1065:          55:           1:           4:           2:      1.0000:  FALSE
2...O...(...:      0.4853:          56:           0:           1:           0:      1.0000:  FALSE
2...c...(...:     -0.7791:          57:          19:          19:          10:      0.0045:  TRUE
2...c...1...:      0.1853:          58:           4:           3:           1:      1.0000:  FALSE
2...n...(...:      0.0806:          59:           2:           1:           5:      1.0000:  FALSE
2...n...1...:      0.4717:          60:           2:           1:           0:      1.0000:  FALSE
2...s...1...:      0.0664:          61:           0:           1:           0:      1.0000:  FALSE
3...(.......:      1.2149:          62:           5:           4:           9:      0.0060:  TRUE
3...(.../...:      0.3745:          63:           0:           0:           1:      1.0000:  FALSE
3...(...1...:      0.1432:          64:           1:           1:           0:      1.0000:  FALSE
3...(...2...:      0.3474:          65:           0:           0:           1:      1.0000:  FALSE
3...........:     -0.0608:          66:          14:           9:          14:      0.0028:  TRUE
3.../.......:      0.3669:          67:           1:           0:           1:      1.0000:  FALSE
3...1...(...:      0.4113:          68:           0:           0:           1:      1.0000:  FALSE
3...1.......:      0.4161:          69:           0:           0:           1:      1.0000:  FALSE
3...2...(...:      0.1002:          70:           0:           0:           1:      1.0000:  FALSE
3...2.......:      0.2654:          71:           1:           0:           3:      1.0000:  FALSE
3...C...(...:      0.1273:          72:           2:           3:           7:      1.0000:  FALSE
3...C.../...:      0.4130:          73:           1:           0:           0:      1.0000:  FALSE
3...C...2...:      0.0300:          74:           0:           1:           0:      1.0000:  FALSE
3...N...(...:      0.1269:          75:           0:           2:           0:      1.0000:  FALSE
3...O...(...:      0.3869:          76:           0:           1:           0:      1.0000:  FALSE
3...c...(...:     -1.6695:          77:           5:           2:           3:      0.0063:  TRUE
3...c...1...:      0.1458:          78:           2:           1:           0:      1.0000:  FALSE
3...s...2...:      0.0591:          79:           0:           1:           0:      1.0000:  FALSE
4...(.......:      0.0593:          80:           1:           1:           2:      1.0000:  FALSE
4...........:     -1.6054:          81:           4:           2:           2:      1.0000:  FALSE
4...2...(...:      0.2116:          82:           0:           0:           1:      1.0000:  FALSE
4...2.......:      0.0639:          83:           1:           0:           1:      1.0000:  FALSE
4...2...3...:      0.2135:          84:           1:           0:           0:      1.0000:  FALSE
4...C...(...:      0.2491:          85:           1:           1:           1:      1.0000:  FALSE
4...C...3...:      0.3855:          86:           1:           0:           0:      1.0000:  FALSE
4...N...(...:      0.4564:          87:           0:           1:           0:      1.0000:  FALSE
4...O...(...:      0.2590:          88:           0:           1:           0:      1.0000:  FALSE
4...O...4...:      0.4215:          89:           0:           0:           1:      1.0000:  FALSE
4...c...(...:      0.1679:          90:           1:           0:           0:      1.0000:  FALSE
4...c...2...:      0.1132:          91:           0:           1:           0:      1.0000:  FALSE
4...n...(...:      0.2253:          92:           1:           0:           0:      1.0000:  FALSE
5...(.......:      0.2267:          93:           0:           0:           1:      1.0000:  FALSE
5...........:      0.3128:          94:           1:           0:           1:      1.0000:  FALSE
5...3.......:      0.1344:          95:           1:           0:           1:      1.0000:  FALSE
5...3...1...:      0.2557:          96:           0:           0:           1:      1.0000:  FALSE
5...4.......:      0.0340:          97:           1:           0:           0:      1.0000:  FALSE
5...O...4...:      0.0282:          98:           1:           0:           0:      1.0000:  FALSE
=...(...(...:     -2.6295:          99:          11:          11:           7:      0.0034:  TRUE
=...(.......:      0.4558:         100:          55:          56:          58:      0.0006:  TRUE
=...(...1...:      0.2086:         101:           1:           0:           0:      1.0000:  FALSE
=...........:      0.4628:         102:          68:          64:          68:      0.0002:  TRUE
=...1...(...:      0.0417:         103:           0:           0:           1:      1.0000:  FALSE
=...1.......:      0.7452:         104:           7:           4:           3:      0.0061:  TRUE
=...2.......:      0.4450:         105:           3:           6:           6:      1.0000:  FALSE
=...3.......:      0.2420:         106:           2:           1:           0:      1.0000:  FALSE
=...C...(...:      0.2742:         107:          17:          13:          18:      0.0021:  TRUE
=...C.../...:      0.1196:         108:           3:           1:           7:      1.0000:  FALSE
=...C...1...:      3.1225:         109:           6:           3:           3:      0.0053:  TRUE
=...C...2...:      0.4310:         110:           3:           1:           3:      1.0000:  FALSE
=...C...4...:      0.0548:         111:           0:           1:           0:      1.0000:  FALSE
=...N...(...:      0.3811:         112:           0:           0:           1:      1.0000:  FALSE
=...N.../...:      0.3708:         113:           1:           3:           0:      1.0000:  FALSE
=...N...1...:      0.0266:         114:           0:           1:           1:      1.0000:  FALSE
=...N...2...:      0.1810:         115:           0:           1:           1:      1.0000:  FALSE
=...N...3...:      0.2739:         116:           1:           0:           0:      1.0000:  FALSE
=...O...(...:     -0.1227:         117:          41:          41:          40:      0.0004:  TRUE
=...P...(...:      0.3058:         118:           4:           3:           6:      1.0000:  FALSE
=...S...(...:      0.3675:         119:          14:          19:          18:      0.0026:  TRUE
C...#.......:     -0.1211:         120:           6:           3:           3:      0.0053:  TRUE
C...#...C...:      0.1626:         121:           0:           1:           2:      1.0000:  FALSE
C...(...(...:      0.2274:         122:          17:          12:          20:      0.0034:  TRUE
C...(.......:     -0.1025:         123:          76:          75:          88:      0.0013:  TRUE
C...(.../...:      0.0671:         124:           1:           2:           6:      1.0000:  FALSE
C...(...1...:      1.0525:         125:           7:           9:           6:      0.0033:  TRUE
C...(...2...:     -1.3734:         126:           5:           8:           6:      0.0040:  TRUE
C...(...3...:      0.4897:         127:           2:           1:           3:      1.0000:  FALSE
C...(...4...:      0.0542:         128:           0:           1:           0:      1.0000:  FALSE
C...(...=...:     -0.0090:         129:          30:          29:          37:      0.0018:  TRUE
C...(...C...:     -0.0939:         130:          37:          37:          51:      0.0026:  TRUE
C...........:      0.1887:         131:          77:          80:          88:      0.0011:  TRUE
C.../...(...:      0.0136:         132:           1:           1:           5:      1.0000:  FALSE
C.../.......:      0.8970:         133:           4:           1:          10:      1.0000:  FALSE
C.../...2...:      0.4508:         134:           0:           0:           1:      1.0000:  FALSE
C.../...3...:      0.0477:         135:           1:           0:           1:      1.0000:  FALSE
C.../...C...:      0.4565:         136:           2:           0:           2:      1.0000:  FALSE
C...1...(...:      0.1830:         137:           3:           2:           5:      1.0000:  FALSE
C...1.......:     -0.7754:         138:          22:          16:          17:      0.0020:  TRUE
C...1...2...:      0.1250:         139:           2:           1:           0:      1.0000:  FALSE
C...1...=...:     -1.8558:         140:           7:           4:           3:      0.0061:  TRUE
C...1...C...:      0.3430:         141:           3:           6:           4:      1.0000:  FALSE
C...2...(...:      0.1240:         142:           3:           3:           0:      1.0000:  FALSE
C...2.......:      0.5393:         143:          14:          17:          12:      0.0029:  TRUE
C...2...=...:      0.2801:         144:           3:           6:           6:      1.0000:  FALSE
C...2...C...:      0.5384:         145:           4:           3:           2:      1.0000:  FALSE
C...3...(...:      0.2270:         146:           2:           2:           7:      1.0000:  FALSE
C...3.......:     -1.6309:         147:           6:           4:           7:      0.0037:  TRUE
C...3...5...:      0.4154:         148:           1:           0:           0:      1.0000:  FALSE
C...3...=...:      0.2716:         149:           2:           1:           0:      1.0000:  FALSE
C...3...C...:      0.0497:         150:           2:           0:           0:      1.0000:  FALSE
C...4...(...:      0.1597:         151:           1:           1:           1:      1.0000:  FALSE
C...4.......:      0.4611:         152:           2:           2:           1:      1.0000:  FALSE
C...4...2...:      0.0019:         153:           1:           0:           0:      1.0000:  FALSE
C...4...C...:      0.3819:         154:           0:           1:           0:      1.0000:  FALSE
C...=...(...:      1.6599:         155:           4:           1:          12:      1.0000:  FALSE
C...=.......:     -0.4150:         156:          24:          17:          28:      0.0034:  TRUE
C...=...1...:      2.3626:         157:           4:           2:           2:      1.0000:  FALSE
C...=...2...:      0.1789:         158:           1:           3:           4:      1.0000:  FALSE
C...=...3...:      0.4775:         159:           2:           0:           0:      1.0000:  FALSE
C...=...C...:      0.2360:         160:           6:           2:           7:      0.0073:  TRUE
C...C...#...:      0.2700:         161:           0:           1:           2:      1.0000:  FALSE
C...C...(...:      0.0435:         162:          37:          44:          41:      0.0017:  TRUE
C...C.......:      0.2318:         163:          46:          53:          45:      0.0015:  TRUE
C...C...1...:      2.0796:         164:           6:           7:           2:      0.0078:  TRUE
C...C...2...:      0.4431:         165:           3:           6:           3:      1.0000:  FALSE
C...C...3...:      0.2455:         166:           2:           1:           1:      1.0000:  FALSE
C...C...=...:     -0.3599:         167:           4:           6:           4:      1.0000:  FALSE
C...C...C...:      0.3737:         168:          12:          16:           7:      0.0061:  TRUE
C...Cl..(...:      0.2002:         169:           0:           2:           0:      1.0000:  FALSE
C...N...(...:      0.0354:         170:          14:          19:          20:      0.0026:  TRUE
C...N...1...:      3.0321:         171:           4:           2:           1:      1.0000:  FALSE
C...N...2...:      0.1217:         172:           1:           0:           0:      1.0000:  FALSE
C...N...3...:      0.1467:         173:           1:           0:           0:      1.0000:  FALSE
C...N...=...:      0.3313:         174:           0:           1:           0:      1.0000:  FALSE
C...N...C...:      0.1464:         175:           0:           1:           0:      1.0000:  FALSE
C...O...(...:     -0.3994:         176:          30:          41:          45:      0.0030:  TRUE
C...O...1...:     -2.5643:         177:           4:           0:           0:      1.0000:  FALSE
C...O...2...:      0.3498:         178:           3:           1:           0:      1.0000:  FALSE
C...O...C...:      0.8007:         179:           6:           4:           2:      0.0072:  TRUE
C...S...(...:      0.4816:         180:          15:          11:           8:      0.0044:  TRUE
C...S...1...:      0.4232:         181:           0:           0:           2:      1.0000:  FALSE
C...S...2...:      0.2874:         182:           2:           0:           0:      1.0000:  FALSE
C...S...C...:      0.0150:         183:           0:           1:           3:      1.0000:  FALSE
C...\...(...:      0.3158:         184:           1:           1:           6:      1.0000:  FALSE
C...\...C...:      0.4207:         185:           2:           1:           1:      1.0000:  FALSE
C...c...1...:     -0.5455:         186:           9:           7:           6:      0.0028:  TRUE
C...c...2...:      0.3254:         187:           2:           1:           2:      1.0000:  FALSE
C...c...3...:      0.1043:         188:           2:           0:           0:      1.0000:  FALSE
C...n...1...:      0.1479:         189:           2:           1:           4:      1.0000:  FALSE
C...n...2...:      0.0662:         190:           0:           1:           0:      1.0000:  FALSE
C...n...3...:      0.4429:         191:           0:           1:           0:      1.0000:  FALSE
F...(...(...:      0.7943:         192:           6:           5:           3:      0.0046:  TRUE
F...(.......:     -0.3394:         193:           8:           9:           5:      0.0044:  TRUE
F...(...C...:      0.9872:         194:           6:           4:           3:      0.0049:  TRUE
F...(...F...:     -3.2386:         195:           4:           2:           2:      1.0000:  FALSE
F...........:     -0.3886:         196:          10:           9:           6:      0.0034:  TRUE
F...2.......:      0.1579:         197:           0:           1:           2:      1.0000:  FALSE
F...C...(...:      0.4550:         198:           1:           2:           1:      1.0000:  FALSE
F...C.......:      0.4920:         199:           1:           2:           1:      1.0000:  FALSE
F...c...1...:      0.4013:         200:           2:           0:           0:      1.0000:  FALSE
F...c...3...:      0.3175:         201:           1:           0:           0:      1.0000:  FALSE
Br..(.......:      0.2167:         202:           0:           2:           0:      1.0000:  FALSE
Br..........:      0.1114:         203:           1:           5:           2:      1.0000:  FALSE
Br..1.......:      0.1158:         204:           1:           1:           0:      1.0000:  FALSE
Br..2.......:      0.2980:         205:           0:           0:           1:      1.0000:  FALSE
Br..C.......:      0.2880:         206:           0:           1:           0:      1.0000:  FALSE
Br..C...2...:      0.4182:         207:           0:           1:           0:      1.0000:  FALSE
Br..\...C...:      0.4840:         208:           0:           0:           1:      1.0000:  FALSE
Br..c...1...:      0.0083:         209:           0:           1:           0:      1.0000:  FALSE
I...(.......:      0.0356:         210:           0:           1:           0:      1.0000:  FALSE
I...........:      0.0519:         211:           1:           1:           0:      1.0000:  FALSE
I...2.......:      0.2861:         212:           1:           0:           0:      1.0000:  FALSE
Cl..(...(...:      0.3374:         213:           7:           8:           5:      0.0036:  TRUE
Cl..(.......:      0.2091:         214:          34:          33:          36:      0.0006:  TRUE
Cl..(...1...:      2.8979:         215:           4:           1:           5:      1.0000:  FALSE
Cl..(...2...:      0.2865:         216:           2:           2:           6:      1.0000:  FALSE
Cl..(...3...:      0.1129:         217:           2:           2:           6:      1.0000:  FALSE
Cl..(...4...:      0.0770:         218:           1:           0:           2:      1.0000:  FALSE
Cl..(...5...:      0.1051:         219:           0:           0:           1:      1.0000:  FALSE
Cl..(...=...:      0.4018:         220:           3:           0:           2:      1.0000:  FALSE
Cl..(...C...:      0.1164:         221:          10:          13:          11:      0.0024:  TRUE
Cl..(...F...:      0.2986:         222:           1:           1:           0:      1.0000:  FALSE
Cl..(...Cl..:      0.0671:         223:           3:           8:           6:      1.0000:  FALSE
Cl..........:      0.2107:         224:          47:          39:          48:      0.0013:  TRUE
Cl../...(...:      0.0206:         225:           0:           0:           2:      1.0000:  FALSE
Cl../.......:      0.1758:         226:           0:           0:           2:      1.0000:  FALSE
Cl../...C...:      0.0366:         227:           0:           0:           1:      1.0000:  FALSE
Cl..1...(...:      0.4749:         228:           3:           1:           0:      1.0000:  FALSE
Cl..1.......:      0.6406:         229:          16:          11:          10:      0.0034:  TRUE
Cl..1...C...:      0.0388:         230:           0:           0:           1:      1.0000:  FALSE
Cl..2.......:      0.0999:         231:           2:           0:           3:      1.0000:  FALSE
Cl..3.......:      0.1549:         232:           0:           1:           0:      1.0000:  FALSE
Cl..5.......:      0.2224:         233:           0:           0:           1:      1.0000:  FALSE
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Cl..C...(...:      0.0431:         235:           2:           3:           1:      1.0000:  FALSE
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c...4...N...:      0.1141:         476:           0:           1:           0:      1.0000:  FALSE
c...4...c...:      0.1672:         477:           1:           0:           0:      1.0000:  FALSE
c...C...#...:      0.4695:         478:           1:           1:           0:      1.0000:  FALSE
c...C...(...:      0.2302:         479:           2:           1:           3:      1.0000:  FALSE
c...C.......:      0.6978:         480:          13:           8:           7:      0.0045:  TRUE
c...C...C...:      0.1551:         481:           2:           1:           0:      1.0000:  FALSE
c...C...N...:      0.0123:         482:           0:           1:           0:      1.0000:  FALSE
c...C...O...:      0.3481:         483:           0:           0:           2:      1.0000:  FALSE
c...C...S...:      0.1135:         484:           1:           0:           2:      1.0000:  FALSE
c...F.......:      0.1755:         485:           3:           0:           0:      1.0000:  FALSE
c...Br......:      0.4898:         486:           0:           1:           0:      1.0000:  FALSE
c...Cl......:      0.5865:         487:          19:          17:          23:      0.0020:  TRUE
c...N...(...:      1.7013:         488:           4:           1:           0:      1.0000:  FALSE
c...N.......:      1.8435:         489:           7:           2:           3:      0.0088:  TRUE
c...N...1...:      0.1073:         490:           1:           0:           0:      1.0000:  FALSE
c...N...=...:      0.3178:         491:           0:           1:           1:      1.0000:  FALSE
c...O...(...:     -0.0164:         492:          11:           8:          11:      0.0020:  TRUE
c...O.......:      0.4854:         493:          16:          16:          18:      0.0010:  TRUE
c...O...2...:      0.4008:         494:           2:           0:           2:      1.0000:  FALSE
c...O...C...:      0.2142:         495:           1:           9:           5:      1.0000:  FALSE
c...S...(...:      0.0733:         496:           0:           1:           0:      1.0000:  FALSE
c...S.......:      0.3760:         497:           1:           4:           3:      1.0000:  FALSE
c...S...C...:      0.2280:         498:           1:           3:           3:      1.0000:  FALSE
c...c...(...:      0.4446:         499:          50:          50:          45:      0.0010:  TRUE
c...c.......:     -0.0954:         500:          67:          64:          56:      0.0012:  TRUE
c...c...1...:      0.9535:         501:          50:          53:          48:      0.0010:  TRUE
c...c...2...:      0.6817:         502:          36:          30:          23:      0.0031:  TRUE
c...c...3...:      1.9107:         503:           8:           4:           4:      0.0053:  TRUE
c...c...4...:      0.1961:         504:           1:           0:           0:      1.0000:  FALSE
c...c...c...:     -0.0745:         505:          48:          48:          47:      0.0004:  TRUE
c...n...(...:     -0.3016:         506:           4:           6:          12:      1.0000:  FALSE
c...n...1...:     -2.1926:         507:           7:          10:          14:      0.0051:  TRUE
c...n...2...:      0.1630:         508:           2:           3:           6:      1.0000:  FALSE
c...n...3...:      0.2634:         509:           0:           2:           1:      1.0000:  FALSE
c...n...4...:      0.4476:         510:           1:           0:           0:      1.0000:  FALSE
c...n...c...:     -1.0726:         511:           9:           6:           9:      0.0026:  TRUE
c...o...(...:      0.0676:         512:           0:           0:           1:      1.0000:  FALSE
c...o...2...:      0.0267:         513:           0:           1:           0:      1.0000:  FALSE
c...s...c...:      0.0221:         514:           1:           0:           0:      1.0000:  FALSE
[xyx10].....:      0.1712:         515:           2:           1:           0:      1.0000:  FALSE
[xyx11].....:      0.1124:         516:           0:           0:           2:      1.0000:  FALSE
[xyx12].....:      0.1273:         517:           0:           0:           1:      1.0000:  FALSE
[xyx0]......:     -1.0037:         518:           7:           5:           5:      0.0024:  TRUE
[xyx1]......:     -0.0378:         519:          16:          16:          11:      0.0029:  TRUE
[xyx2]......:      0.0915:         520:          17:          15:          15:      0.0008:  TRUE
[xyx3]......:     -0.5128:         521:          16:          18:          17:      0.0013:  TRUE
[xyx4]......:      1.4342:         522:           5:          14:          10:      0.0073:  TRUE
[xyx5]......:      0.8991:         523:          10:           9:          14:      0.0032:  TRUE
[xyx6]......:     -0.1369:         524:          12:           3:           7:      0.0087:  TRUE
[xyx7]......:      0.5855:         525:           5:           4:           3:      0.0035:  TRUE
[xyx8]......:      0.4829:         526:           2:           1:           3:      1.0000:  FALSE
[xyx9]......:      0.4565:         527:           0:           1:           2:      1.0000:  FALSE
[xyyx0].....:      1.5476:         528:          78:          80:          83:      0.0006:  TRUE
[xyyx1].....:      2.2976:         529:          12:           5:           7:      0.0061:  TRUE
[xyyx2].....:      0.1432:         530:           1:           2:           0:      1.0000:  FALSE
[xyyx3].....:      0.2745:         531:           1:           0:           0:      1.0000:  FALSE
[xyzyx0]....:     -0.2218:         532:          70:          72:          68:      0.0007:  TRUE
[xyzyx1]....:      0.5619:         533:          20:          12:          15:      0.0034:  TRUE
[xyzyx2]....:      0.3445:         534:           2:           2:           5:      1.0000:  FALSE
[xyzyx3]....:      0.4697:         535:           0:           0:           2:      1.0000:  FALSE
[xyzyx4]....:      0.1473:         536:           0:           1:           0:      1.0000:  FALSE
n...(.......:     -0.4804:         537:           9:           9:          16:      0.0047:  TRUE
n...(...1...:      0.2968:         538:           1:           1:           3:      1.0000:  FALSE
n...(...3...:      0.3385:         539:           1:           0:           0:      1.0000:  FALSE
n...(...C...:      0.3809:         540:           7:           7:          11:      0.0037:  TRUE
n...(...Cl..:      0.3279:         541:           2:           0:           4:      1.0000:  FALSE
n...(...c...:      0.4709:         542:           2:           1:           1:      1.0000:  FALSE
n...(...n...:      0.4362:         543:           0:           1:           0:      1.0000:  FALSE
n...........:      0.2528:         544:          17:          19:          22:      0.0021:  TRUE
n...1...(...:     -1.3114:         545:           4:           3:           5:      1.0000:  FALSE
n...1.......:      0.3323:         546:          10:          13:          14:      0.0025:  TRUE
n...1...C...:      0.1230:         547:           1:           0:           0:      1.0000:  FALSE
n...1...c...:      1.8298:         548:           5:          10:          14:      0.0070:  TRUE
n...1...n...:      0.3479:         549:           1:           1:           0:      1.0000:  FALSE
n...2...(...:      0.1222:         550:           1:           0:           3:      1.0000:  FALSE
n...2.......:     -1.1825:         551:           5:           4:           6:      0.0028:  TRUE
n...2...c...:      1.1982:         552:           4:           3:           6:      1.0000:  FALSE
n...2...n...:      0.2923:         553:           1:           1:           0:      1.0000:  FALSE
n...3.......:      0.3135:         554:           1:           2:           1:      1.0000:  FALSE
n...3...c...:      0.4162:         555:           1:           1:           1:      1.0000:  FALSE
n...3...n...:      0.3781:         556:           0:           1:           0:      1.0000:  FALSE
n...4.......:      0.4090:         557:           1:           0:           0:      1.0000:  FALSE
n...4...c...:      0.3805:         558:           1:           0:           0:      1.0000:  FALSE
n...C...(...:      0.3829:         559:           2:           3:           4:      1.0000:  FALSE
n...C.......:      0.3063:         560:           2:           3:           4:      1.0000:  FALSE
n...c...(...:      0.1684:         561:           6:           8:          11:      0.0046:  TRUE
n...c.......:      0.4706:         562:          16:          19:          22:      0.0025:  TRUE
n...c...1...:      1.5609:         563:           5:           4:           5:      0.0014:  TRUE
n...c...2...:      0.6595:         564:           5:           6:           5:      0.0018:  TRUE
n...c...3...:      0.3186:         565:           1:           2:           0:      1.0000:  FALSE
n...c...4...:      0.4131:         566:           1:           0:           0:      1.0000:  FALSE
n...c...c...:      0.0827:         567:           4:           1:           1:      1.0000:  FALSE
n...c...n...:      1.6446:         568:           5:           5:           9:      0.0048:  TRUE
n...n...(...:      0.1882:         569:           1:           0:           0:      1.0000:  FALSE
n...n.......:      0.0855:         570:           1:           0:           0:      1.0000:  FALSE
n...n...3...:      0.3319:         571:           1:           0:           0:      1.0000:  FALSE
n...s...(...:      0.2251:         572:           0:           1:           0:      1.0000:  FALSE
o...(.......:      0.0860:         573:           0:           0:           1:      1.0000:  FALSE
o...(...1...:      0.1667:         574:           0:           0:           1:      1.0000:  FALSE
o...........:      0.2979:         575:           0:           1:           1:      1.0000:  FALSE
o...2.......:      0.3603:         576:           0:           1:           0:      1.0000:  FALSE
o...c.......:      0.1130:         577:           0:           1:           1:      1.0000:  FALSE
o...c...2...:      0.0532:         578:           0:           0:           1:      1.0000:  FALSE
o...c...c...:      0.2540:         579:           0:           1:           0:      1.0000:  FALSE
s...(.......:      0.0313:         580:           0:           1:           0:      1.0000:  FALSE
s...(...C...:      0.1151:         581:           0:           1:           0:      1.0000:  FALSE
s...........:      0.4636:         582:           1:           3:           0:      1.0000:  FALSE
s...1.......:      0.1996:         583:           0:           1:           0:      1.0000:  FALSE
s...2.......:      0.2655:         584:           0:           2:           0:      1.0000:  FALSE
s...2...c...:      0.2047:         585:           0:           1:           0:      1.0000:  FALSE
s...3.......:      0.2126:         586:           0:           1:           0:      1.0000:  FALSE
s...3...c...:      0.1183:         587:           0:           1:           0:      1.0000:  FALSE
s...c...(...:      0.1254:         588:           1:           0:           0:      1.0000:  FALSE
s...c.......:      0.2827:         589:           1:           0:           0:      1.0000:  FALSE
s...c...1...:      0.0852:         590:           1:           0:           0:      1.0000:  FALSE
s...n.......:      0.2030:         591:           0:           1:           0:      1.0000:  FALSE
s...n...1...:      0.0470:         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
