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=204 NactSFk=204

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 
#...........:      0.5491:           1:           6:           3:           3:      0.0053:  TRUE
(...(...(...:     -0.4210:           2:           6:           6:           5:      0.0016:  TRUE
(...(.......:     -0.9225:           3:          54:          47:          59:      0.0014:  TRUE
(...........:      0.0766:           4:          90:          85:          90:      0.0002:  TRUE
(...1...(...:      0.1862:           5:           1:           0:           4:      1.0000:  FALSE
(...2...(...:      0.4248:           6:           2:           0:           2:      1.0000:  FALSE
(...3...(...:      0.4676:           7:           1:           2:           7:      1.0000:  FALSE
(...4...(...:      0.3189:           8:           1:           0:           1:      1.0000:  FALSE
(...5...(...:      0.0437:           9:           0:           0:           1:      1.0000:  FALSE
(...C...#...:     -2.5408:          10:           5:           0:           2:      0.0155:  TRUE
(...C...(...:     -0.2292:          11:          45:          46:          56:      0.0018:  TRUE
(...F...(...:     -0.3678:          12:           8:           8:           5:      0.0035:  TRUE
(...Br..(...:      0.0544:          13:           0:           2:           0:      1.0000:  FALSE
(...I...(...:      0.1065:          14:           0:           1:           0:      1.0000:  FALSE
(...Cl..(...:      0.3057:          15:          31:          30:          33:      0.0006:  TRUE
(...N...#...:     -2.4793:          16:           5:           0:           1:      0.0181:  TRUE
(...N...(...:      2.1047:          17:          12:          14:          12:      0.0016:  TRUE
(...O...(...:      4.0194:          18:           3:           1:           1:      1.0000:  FALSE
(...P...(...:      0.4539:          19:           0:           1:           0:      1.0000:  FALSE
(...S...(...:      0.3049:          20:           1:           2:           0:      1.0000:  FALSE
(...c...(...:     -0.1292:          21:          12:          13:          10:      0.0022:  TRUE
(...n...(...:      0.0829:          22:           0:           1:           0:      1.0000:  FALSE
/...(.......:      0.0396:          23:           2:           2:           8:      1.0000:  FALSE
/...........:      0.4937:          24:           4:           3:          11:      0.0097:  TRUE
/...3...(...:      0.0547:          25:           1:           0:           1:      1.0000:  FALSE
/...C...(...:      0.2708:          26:           2:           0:           5:      1.0000:  FALSE
/...Cl..(...:      0.2885:          27:           0:           0:           2:      1.0000:  FALSE
/...N...(...:      0.4131:          28:           0:           1:           0:      1.0000:  FALSE
/...P...(...:      0.1793:          29:           0:           1:           0:      1.0000:  FALSE
1...(...(...:      0.9103:          30:           5:           6:           9:      0.0046:  TRUE
1...(.......:      0.9231:          31:          31:          31:          33:      0.0006:  TRUE
1...(.../...:      0.2754:          32:           0:           0:           1:      1.0000:  FALSE
1...........:      0.6589:          33:          84:          78:          78:      0.0004:  TRUE
1...2...(...:      0.3562:          34:           0:           1:           3:      1.0000:  FALSE
1...C...(...:      1.5113:          35:           8:          11:          10:      0.0027:  TRUE
1...Cl..(...:      0.7572:          36:           8:           3:           6:      0.0062:  TRUE
1...N...(...:      1.4071:          37:           8:           3:           1:      0.0126:  TRUE
1...O...(...:      0.3405:          38:           0:           1:           0:      1.0000:  FALSE
1...S...(...:      0.2373:          39:           2:           3:           0:      1.0000:  FALSE
1...c...(...:      0.5995:          40:          27:          28:          20:      0.0027:  TRUE
1...c.../...:      0.0131:          41:           0:           1:           1:      1.0000:  FALSE
1...n...(...:     -0.0523:          42:           5:           7:          10:      0.0052:  TRUE
2...(...(...:      0.5629:          43:           5:           0:           1:      0.0181:  TRUE
2...(.......:      0.3601:          44:          17:          13:          16:      0.0015:  TRUE
2...(...1...:      0.1379:          45:           1:           0:           0:      1.0000:  FALSE
2...........:      0.9414:          46:          48:          44:          38:      0.0015:  TRUE
2.../.......:      0.3524:          47:           0:           0:           1:      1.0000:  FALSE
2...1...(...:      0.0459:          48:           0:           0:           3:      1.0000:  FALSE
2...1.......:     -0.6397:          49:           3:           1:           5:      1.0000:  FALSE
2...3...(...:      0.3215:          50:           1:           0:           0:      1.0000:  FALSE
2...C...#...:      0.0706:          51:           0:           1:           0:      1.0000:  FALSE
2...C...(...:      0.6285:          52:           5:           6:           2:      0.0072:  TRUE
2...C...1...:     -0.0839:          53:           4:           2:           1:      0.0092:  TRUE
2...F...(...:      0.2851:          54:           0:           1:           1:      1.0000:  FALSE
2...N...(...:      0.4928:          55:           1:           4:           2:      1.0000:  FALSE
2...O...(...:      0.1238:          56:           0:           1:           0:      1.0000:  FALSE
2...c...(...:     -0.5576:          57:          19:          19:          10:      0.0045:  TRUE
2...c...1...:      0.3248:          58:           4:           3:           1:      0.0081:  TRUE
2...n...(...:      0.2540:          59:           2:           1:           5:      1.0000:  FALSE
2...n...1...:      0.3018:          60:           2:           1:           0:      1.0000:  FALSE
2...s...1...:      0.3521:          61:           0:           1:           0:      1.0000:  FALSE
3...(.......:      1.3000:          62:           5:           4:           9:      0.0060:  TRUE
3...(.../...:      0.2604:          63:           0:           0:           1:      1.0000:  FALSE
3...(...1...:      0.0657:          64:           1:           1:           0:      1.0000:  FALSE
3...(...2...:      0.1587:          65:           0:           0:           1:      1.0000:  FALSE
3...........:     -0.4443:          66:          14:           9:          14:      0.0028:  TRUE
3.../.......:      0.2397:          67:           1:           0:           1:      1.0000:  FALSE
3...1...(...:      0.2627:          68:           0:           0:           1:      1.0000:  FALSE
3...1.......:      0.0687:          69:           0:           0:           1:      1.0000:  FALSE
3...2...(...:      0.3111:          70:           0:           0:           1:      1.0000:  FALSE
3...2.......:      0.3445:          71:           1:           0:           3:      1.0000:  FALSE
3...C...(...:      0.3561:          72:           2:           3:           7:      1.0000:  FALSE
3...C.../...:      0.2568:          73:           1:           0:           0:      1.0000:  FALSE
3...C...2...:      0.1869:          74:           0:           1:           0:      1.0000:  FALSE
3...N...(...:      0.1940:          75:           0:           2:           0:      1.0000:  FALSE
3...O...(...:      0.3190:          76:           0:           1:           0:      1.0000:  FALSE
3...c...(...:     -1.1989:          77:           5:           2:           3:      0.0063:  TRUE
3...c...1...:      0.2018:          78:           2:           1:           0:      1.0000:  FALSE
3...s...2...:      0.4195:          79:           0:           1:           0:      1.0000:  FALSE
4...(.......:      0.4836:          80:           1:           1:           2:      1.0000:  FALSE
4...........:     -0.9229:          81:           4:           2:           2:      0.0053:  TRUE
4...2...(...:      0.1640:          82:           0:           0:           1:      1.0000:  FALSE
4...2.......:      0.1490:          83:           1:           0:           1:      1.0000:  FALSE
4...2...3...:      0.4080:          84:           1:           0:           0:      1.0000:  FALSE
4...C...(...:      0.2975:          85:           1:           1:           1:      1.0000:  FALSE
4...C...3...:      0.1012:          86:           1:           0:           0:      1.0000:  FALSE
4...N...(...:      0.4360:          87:           0:           1:           0:      1.0000:  FALSE
4...O...(...:      0.1636:          88:           0:           1:           0:      1.0000:  FALSE
4...O...4...:      0.3408:          89:           0:           0:           1:      1.0000:  FALSE
4...c...(...:      0.2693:          90:           1:           0:           0:      1.0000:  FALSE
4...c...2...:      0.3320:          91:           0:           1:           0:      1.0000:  FALSE
4...n...(...:      0.3107:          92:           1:           0:           0:      1.0000:  FALSE
5...(.......:      0.3689:          93:           0:           0:           1:      1.0000:  FALSE
5...........:      0.1174:          94:           1:           0:           1:      1.0000:  FALSE
5...3.......:      0.4290:          95:           1:           0:           1:      1.0000:  FALSE
5...3...1...:      0.2423:          96:           0:           0:           1:      1.0000:  FALSE
5...4.......:      0.3646:          97:           1:           0:           0:      1.0000:  FALSE
5...O...4...:      0.4024:          98:           1:           0:           0:      1.0000:  FALSE
=...(...(...:     -1.0835:          99:          11:          11:           7:      0.0034:  TRUE
=...(.......:     -0.3494:         100:          55:          56:          58:      0.0006:  TRUE
=...(...1...:      0.0090:         101:           1:           0:           0:      1.0000:  FALSE
=...........:      0.0718:         102:          68:          64:          68:      0.0002:  TRUE
=...1...(...:      0.2192:         103:           0:           0:           1:      1.0000:  FALSE
=...1.......:      0.3401:         104:           7:           4:           3:      0.0061:  TRUE
=...2.......:     -0.0753:         105:           3:           6:           6:      1.0000:  FALSE
=...3.......:      0.3677:         106:           2:           1:           0:      1.0000:  FALSE
=...C...(...:      0.1629:         107:          17:          13:          18:      0.0021:  TRUE
=...C.../...:     -1.2523:         108:           3:           1:           7:      1.0000:  FALSE
=...C...1...:      0.4479:         109:           6:           3:           3:      0.0053:  TRUE
=...C...2...:     -1.6101:         110:           3:           1:           3:      1.0000:  FALSE
=...C...4...:      0.1322:         111:           0:           1:           0:      1.0000:  FALSE
=...N...(...:      0.1978:         112:           0:           0:           1:      1.0000:  FALSE
=...N.../...:      0.0531:         113:           1:           3:           0:      1.0000:  FALSE
=...N...1...:      0.0946:         114:           0:           1:           1:      1.0000:  FALSE
=...N...2...:      0.4808:         115:           0:           1:           1:      1.0000:  FALSE
=...N...3...:      0.4462:         116:           1:           0:           0:      1.0000:  FALSE
=...O...(...:     -0.2549:         117:          41:          41:          40:      0.0004:  TRUE
=...P...(...:     -0.2868:         118:           4:           3:           6:      0.0050:  TRUE
=...S...(...:      0.6391:         119:          14:          19:          18:      0.0026:  TRUE
C...#.......:      0.4686:         120:           6:           3:           3:      0.0053:  TRUE
C...#...C...:      0.2980:         121:           0:           1:           2:      1.0000:  FALSE
C...(...(...:      0.7136:         122:          17:          12:          20:      0.0034:  TRUE
C...(.......:      0.0115:         123:          76:          75:          88:      0.0013:  TRUE
C...(.../...:      0.3244:         124:           1:           2:           6:      1.0000:  FALSE
C...(...1...:      1.3093:         125:           7:           9:           6:      0.0033:  TRUE
C...(...2...:     -0.7661:         126:           5:           8:           6:      0.0040:  TRUE
C...(...3...:      0.2826:         127:           2:           1:           3:      1.0000:  FALSE
C...(...4...:      0.4169:         128:           0:           1:           0:      1.0000:  FALSE
C...(...=...:      0.0131:         129:          30:          29:          37:      0.0018:  TRUE
C...(...C...:      0.2135:         130:          37:          37:          51:      0.0026:  TRUE
C...........:      0.2454:         131:          77:          80:          88:      0.0011:  TRUE
C.../...(...:      0.1978:         132:           1:           1:           5:      1.0000:  FALSE
C.../.......:      2.6126:         133:           4:           1:          10:      0.0133:  TRUE
C.../...2...:      0.4557:         134:           0:           0:           1:      1.0000:  FALSE
C.../...3...:      0.0388:         135:           1:           0:           1:      1.0000:  FALSE
C.../...C...:      0.1372:         136:           2:           0:           2:      1.0000:  FALSE
C...1...(...:     -0.6714:         137:           3:           2:           5:      1.0000:  FALSE
C...1.......:     -0.8173:         138:          22:          16:          17:      0.0020:  TRUE
C...1...2...:      0.3477:         139:           2:           1:           0:      1.0000:  FALSE
C...1...=...:     -0.0570:         140:           7:           4:           3:      0.0061:  TRUE
C...1...C...:      4.3139:         141:           3:           6:           4:      1.0000:  FALSE
C...2...(...:     -2.4509:         142:           3:           3:           0:      1.0000:  FALSE
C...2.......:     -0.1638:         143:          14:          17:          12:      0.0029:  TRUE
C...2...=...:     -1.0556:         144:           3:           6:           6:      1.0000:  FALSE
C...2...C...:      2.1760:         145:           4:           3:           2:      0.0047:  TRUE
C...3...(...:      0.3235:         146:           2:           2:           7:      1.0000:  FALSE
C...3.......:     -1.4307:         147:           6:           4:           7:      0.0037:  TRUE
C...3...5...:      0.4399:         148:           1:           0:           0:      1.0000:  FALSE
C...3...=...:      0.0903:         149:           2:           1:           0:      1.0000:  FALSE
C...3...C...:      0.3103:         150:           2:           0:           0:      1.0000:  FALSE
C...4...(...:      0.2253:         151:           1:           1:           1:      1.0000:  FALSE
C...4.......:      0.4984:         152:           2:           2:           1:      1.0000:  FALSE
C...4...2...:      0.2720:         153:           1:           0:           0:      1.0000:  FALSE
C...4...C...:      0.2389:         154:           0:           1:           0:      1.0000:  FALSE
C...=...(...:      0.7337:         155:           4:           1:          12:      0.0143:  TRUE
C...=.......:     -0.5161:         156:          24:          17:          28:      0.0034:  TRUE
C...=...1...:      1.3774:         157:           4:           2:           2:      0.0053:  TRUE
C...=...2...:      0.2682:         158:           1:           3:           4:      1.0000:  FALSE
C...=...3...:      0.2634:         159:           2:           0:           0:      1.0000:  FALSE
C...=...C...:      1.0857:         160:           6:           2:           7:      0.0073:  TRUE
C...C...#...:      0.3988:         161:           0:           1:           2:      1.0000:  FALSE
C...C...(...:     -0.2491:         162:          37:          44:          41:      0.0017:  TRUE
C...C.......:      0.3440:         163:          46:          53:          45:      0.0015:  TRUE
C...C...1...:      0.2057:         164:           6:           7:           2:      0.0078:  TRUE
C...C...2...:      1.0680:         165:           3:           6:           3:      1.0000:  FALSE
C...C...3...:      0.1147:         166:           2:           1:           1:      1.0000:  FALSE
C...C...=...:      0.9671:         167:           4:           6:           4:      0.0036:  TRUE
C...C...C...:      0.2196:         168:          12:          16:           7:      0.0061:  TRUE
C...Cl..(...:      0.3379:         169:           0:           2:           0:      1.0000:  FALSE
C...N...(...:      1.7913:         170:          14:          19:          20:      0.0026:  TRUE
C...N...1...:      1.2158:         171:           4:           2:           1:      0.0092:  TRUE
C...N...2...:      0.1704:         172:           1:           0:           0:      1.0000:  FALSE
C...N...3...:      0.3350:         173:           1:           0:           0:      1.0000:  FALSE
C...N...=...:      0.0117:         174:           0:           1:           0:      1.0000:  FALSE
C...N...C...:      0.1118:         175:           0:           1:           0:      1.0000:  FALSE
C...O...(...:     -0.7821:         176:          30:          41:          45:      0.0030:  TRUE
C...O...1...:     -1.4841:         177:           4:           0:           0:      1.0000:  TRUE
C...O...2...:      1.7507:         178:           3:           1:           0:      1.0000:  FALSE
C...O...C...:      1.9914:         179:           6:           4:           2:      0.0072:  TRUE
C...S...(...:      0.4521:         180:          15:          11:           8:      0.0044:  TRUE
C...S...1...:      0.1016:         181:           0:           0:           2:      1.0000:  FALSE
C...S...2...:      0.3130:         182:           2:           0:           0:      1.0000:  FALSE
C...S...C...:      0.0164:         183:           0:           1:           3:      1.0000:  FALSE
C...\...(...:      0.3569:         184:           1:           1:           6:      1.0000:  FALSE
C...\...C...:      0.3863:         185:           2:           1:           1:      1.0000:  FALSE
C...c...1...:     -1.1558:         186:           9:           7:           6:      0.0028:  TRUE
C...c...2...:      0.3175:         187:           2:           1:           2:      1.0000:  FALSE
C...c...3...:      0.2456:         188:           2:           0:           0:      1.0000:  FALSE
C...n...1...:      0.2927:         189:           2:           1:           4:      1.0000:  FALSE
C...n...2...:      0.1034:         190:           0:           1:           0:      1.0000:  FALSE
C...n...3...:      0.4313:         191:           0:           1:           0:      1.0000:  FALSE
F...(...(...:      0.7981:         192:           6:           5:           3:      0.0046:  TRUE
F...(.......:     -0.4129:         193:           8:           9:           5:      0.0044:  TRUE
F...(...C...:      0.7214:         194:           6:           4:           3:      0.0049:  TRUE
F...(...F...:     -2.7190:         195:           4:           2:           2:      0.0053:  TRUE
F...........:     -0.4636:         196:          10:           9:           6:      0.0034:  TRUE
F...2.......:      0.0695:         197:           0:           1:           2:      1.0000:  FALSE
F...C...(...:      0.2441:         198:           1:           2:           1:      1.0000:  FALSE
F...C.......:      0.1179:         199:           1:           2:           1:      1.0000:  FALSE
F...c...1...:      0.1221:         200:           2:           0:           0:      1.0000:  FALSE
F...c...3...:      0.3287:         201:           1:           0:           0:      1.0000:  FALSE
Br..(.......:      0.4314:         202:           0:           2:           0:      1.0000:  FALSE
Br..........:      0.2793:         203:           1:           5:           2:      1.0000:  FALSE
Br..1.......:      0.4301:         204:           1:           1:           0:      1.0000:  FALSE
Br..2.......:      0.4662:         205:           0:           0:           1:      1.0000:  FALSE
Br..C.......:      0.2196:         206:           0:           1:           0:      1.0000:  FALSE
Br..C...2...:      0.2735:         207:           0:           1:           0:      1.0000:  FALSE
Br..\...C...:      0.4088:         208:           0:           0:           1:      1.0000:  FALSE
Br..c...1...:      0.0293:         209:           0:           1:           0:      1.0000:  FALSE
I...(.......:      0.4268:         210:           0:           1:           0:      1.0000:  FALSE
I...........:      0.1376:         211:           1:           1:           0:      1.0000:  FALSE
I...2.......:      0.2821:         212:           1:           0:           0:      1.0000:  FALSE
Cl..(...(...:      0.6554:         213:           7:           8:           5:      0.0036:  TRUE
Cl..(.......:      0.4790:         214:          34:          33:          36:      0.0006:  TRUE
Cl..(...1...:      1.4286:         215:           4:           1:           5:      0.0088:  TRUE
Cl..(...2...:      0.0532:         216:           2:           2:           6:      1.0000:  FALSE
Cl..(...3...:      0.2854:         217:           2:           2:           6:      1.0000:  FALSE
Cl..(...4...:      0.3604:         218:           1:           0:           2:      1.0000:  FALSE
Cl..(...5...:      0.4742:         219:           0:           0:           1:      1.0000:  FALSE
Cl..(...=...:      2.7909:         220:           3:           0:           2:      1.0000:  FALSE
Cl..(...C...:     -0.3345:         221:          10:          13:          11:      0.0024:  TRUE
Cl..(...F...:      0.0330:         222:           1:           1:           0:      1.0000:  FALSE
Cl..(...Cl..:      0.3697:         223:           3:           8:           6:      1.0000:  FALSE
Cl..........:     -0.0997:         224:          47:          39:          48:      0.0013:  TRUE
Cl../...(...:      0.2838:         225:           0:           0:           2:      1.0000:  FALSE
Cl../.......:      0.1112:         226:           0:           0:           2:      1.0000:  FALSE
Cl../...C...:      0.3563:         227:           0:           0:           1:      1.0000:  FALSE
Cl..1...(...:      3.2442:         228:           3:           1:           0:      1.0000:  FALSE
Cl..1.......:      0.9953:         229:          16:          11:          10:      0.0034:  TRUE
Cl..1...C...:      0.4029:         230:           0:           0:           1:      1.0000:  FALSE
Cl..2.......:      0.4039:         231:           2:           0:           3:      1.0000:  FALSE
Cl..3.......:      0.0396:         232:           0:           1:           0:      1.0000:  FALSE
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Cl..5...3...:      0.0682:         234:           0:           0:           1:      1.0000:  FALSE
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c...3...c...:      0.6699:         474:           8:           4:           4:      0.0053:  TRUE
c...4.......:      0.4923:         475:           2:           1:           0:      1.0000:  FALSE
c...4...N...:      0.1575:         476:           0:           1:           0:      1.0000:  FALSE
c...4...c...:      0.2489:         477:           1:           0:           0:      1.0000:  FALSE
c...C...#...:      0.2998:         478:           1:           1:           0:      1.0000:  FALSE
c...C...(...:      0.4949:         479:           2:           1:           3:      1.0000:  FALSE
c...C.......:      0.3438:         480:          13:           8:           7:      0.0045:  TRUE
c...C...C...:      0.2818:         481:           2:           1:           0:      1.0000:  FALSE
c...C...N...:      0.4187:         482:           0:           1:           0:      1.0000:  FALSE
c...C...O...:      0.0567:         483:           0:           0:           2:      1.0000:  FALSE
c...C...S...:      0.3733:         484:           1:           0:           2:      1.0000:  FALSE
c...F.......:     -1.5998:         485:           3:           0:           0:      1.0000:  FALSE
c...Br......:      0.2688:         486:           0:           1:           0:      1.0000:  FALSE
c...Cl......:      0.3778:         487:          19:          17:          23:      0.0020:  TRUE
c...N...(...:      2.0734:         488:           4:           1:           0:      1.0000:  TRUE
c...N.......:      0.9735:         489:           7:           2:           3:      0.0088:  TRUE
c...N...1...:      0.2269:         490:           1:           0:           0:      1.0000:  FALSE
c...N...=...:      0.3904:         491:           0:           1:           1:      1.0000:  FALSE
c...O...(...:     -1.5815:         492:          11:           8:          11:      0.0020:  TRUE
c...O.......:      0.8131:         493:          16:          16:          18:      0.0010:  TRUE
c...O...2...:      0.3875:         494:           2:           0:           2:      1.0000:  FALSE
c...O...C...:      0.4752:         495:           1:           9:           5:      1.0000:  FALSE
c...S...(...:      0.2175:         496:           0:           1:           0:      1.0000:  FALSE
c...S.......:      0.3213:         497:           1:           4:           3:      1.0000:  FALSE
c...S...C...:      0.2983:         498:           1:           3:           3:      1.0000:  FALSE
c...c...(...:      0.2049:         499:          50:          50:          45:      0.0010:  TRUE
c...c.......:      0.7465:         500:          67:          64:          56:      0.0012:  TRUE
c...c...1...:      0.6168:         501:          50:          53:          48:      0.0010:  TRUE
c...c...2...:     -0.3733:         502:          36:          30:          23:      0.0031:  TRUE
c...c...3...:      0.3471:         503:           8:           4:           4:      0.0053:  TRUE
c...c...4...:      0.1400:         504:           1:           0:           0:      1.0000:  FALSE
c...c...c...:     -0.1837:         505:          48:          48:          47:      0.0004:  TRUE
c...n...(...:     -0.6639:         506:           4:           6:          12:      0.0082:  TRUE
c...n...1...:     -1.5646:         507:           7:          10:          14:      0.0051:  TRUE
c...n...2...:      0.1534:         508:           2:           3:           6:      1.0000:  FALSE
c...n...3...:      0.1578:         509:           0:           2:           1:      1.0000:  FALSE
c...n...4...:      0.4748:         510:           1:           0:           0:      1.0000:  FALSE
c...n...c...:      0.9746:         511:           9:           6:           9:      0.0026:  TRUE
c...o...(...:      0.3362:         512:           0:           0:           1:      1.0000:  FALSE
c...o...2...:      0.3376:         513:           0:           1:           0:      1.0000:  FALSE
c...s...c...:      0.3470:         514:           1:           0:           0:      1.0000:  FALSE
[xyx10].....:      0.4985:         515:           2:           1:           0:      1.0000:  FALSE
[xyx11].....:      0.4520:         516:           0:           0:           2:      1.0000:  FALSE
[xyx12].....:      0.3439:         517:           0:           0:           1:      1.0000:  FALSE
[xyx0]......:     -0.8234:         518:           7:           5:           5:      0.0024:  TRUE
[xyx1]......:      0.6757:         519:          16:          16:          11:      0.0029:  TRUE
[xyx2]......:      0.7953:         520:          17:          15:          15:      0.0008:  TRUE
[xyx3]......:      0.1329:         521:          16:          18:          17:      0.0013:  TRUE
[xyx4]......:      1.4692:         522:           5:          14:          10:      0.0073:  TRUE
[xyx5]......:      1.5660:         523:          10:           9:          14:      0.0032:  TRUE
[xyx6]......:     -0.4776:         524:          12:           3:           7:      0.0087:  TRUE
[xyx7]......:      1.6549:         525:           5:           4:           3:      0.0035:  TRUE
[xyx8]......:      0.3671:         526:           2:           1:           3:      1.0000:  FALSE
[xyx9]......:      0.1618:         527:           0:           1:           2:      1.0000:  FALSE
[xyyx0].....:      1.0575:         528:          78:          80:          83:      0.0006:  TRUE
[xyyx1].....:      1.9273:         529:          12:           5:           7:      0.0061:  TRUE
[xyyx2].....:      0.1183:         530:           1:           2:           0:      1.0000:  FALSE
[xyyx3].....:      0.4928:         531:           1:           0:           0:      1.0000:  FALSE
[xyzyx0]....:     -0.4028:         532:          70:          72:          68:      0.0007:  TRUE
[xyzyx1]....:      0.4203:         533:          20:          12:          15:      0.0034:  TRUE
[xyzyx2]....:      0.0733:         534:           2:           2:           5:      1.0000:  FALSE
[xyzyx3]....:      0.2476:         535:           0:           0:           2:      1.0000:  FALSE
[xyzyx4]....:      0.0324:         536:           0:           1:           0:      1.0000:  FALSE
n...(.......:     -0.3675:         537:           9:           9:          16:      0.0047:  TRUE
n...(...1...:      0.3917:         538:           1:           1:           3:      1.0000:  FALSE
n...(...3...:      0.0303:         539:           1:           0:           0:      1.0000:  FALSE
n...(...C...:      0.8366:         540:           7:           7:          11:      0.0037:  TRUE
n...(...Cl..:      0.0225:         541:           2:           0:           4:      1.0000:  FALSE
n...(...c...:      0.4644:         542:           2:           1:           1:      1.0000:  FALSE
n...(...n...:      0.4086:         543:           0:           1:           0:      1.0000:  FALSE
n...........:      0.1153:         544:          17:          19:          22:      0.0021:  TRUE
n...1...(...:      0.1794:         545:           4:           3:           5:      0.0035:  TRUE
n...1.......:      0.6637:         546:          10:          13:          14:      0.0025:  TRUE
n...1...C...:      0.3544:         547:           1:           0:           0:      1.0000:  FALSE
n...1...c...:      1.9376:         548:           5:          10:          14:      0.0070:  TRUE
n...1...n...:      0.0532:         549:           1:           1:           0:      1.0000:  FALSE
n...2...(...:      0.4196:         550:           1:           0:           3:      1.0000:  FALSE
n...2.......:     -1.0913:         551:           5:           4:           6:      0.0028:  TRUE
n...2...c...:      0.8103:         552:           4:           3:           6:      0.0050:  TRUE
n...2...n...:      0.1286:         553:           1:           1:           0:      1.0000:  FALSE
n...3.......:      0.0655:         554:           1:           2:           1:      1.0000:  FALSE
n...3...c...:      0.4796:         555:           1:           1:           1:      1.0000:  FALSE
n...3...n...:      0.0749:         556:           0:           1:           0:      1.0000:  FALSE
n...4.......:      0.1072:         557:           1:           0:           0:      1.0000:  FALSE
n...4...c...:      0.3280:         558:           1:           0:           0:      1.0000:  FALSE
n...C...(...:      0.1141:         559:           2:           3:           4:      1.0000:  FALSE
n...C.......:      0.0169:         560:           2:           3:           4:      1.0000:  FALSE
n...c...(...:      0.1942:         561:           6:           8:          11:      0.0046:  TRUE
n...c.......:      0.0602:         562:          16:          19:          22:      0.0025:  TRUE
n...c...1...:      2.2353:         563:           5:           4:           5:      0.0014:  TRUE
n...c...2...:      0.0051:         564:           5:           6:           5:      0.0018:  TRUE
n...c...3...:      0.2446:         565:           1:           2:           0:      1.0000:  FALSE
n...c...4...:      0.2943:         566:           1:           0:           0:      1.0000:  FALSE
n...c...c...:     -1.1204:         567:           4:           1:           1:      0.0108:  TRUE
n...c...n...:      2.3901:         568:           5:           5:           9:      0.0048:  TRUE
n...n...(...:      0.2943:         569:           1:           0:           0:      1.0000:  FALSE
n...n.......:      0.4389:         570:           1:           0:           0:      1.0000:  FALSE
n...n...3...:      0.4712:         571:           1:           0:           0:      1.0000:  FALSE
n...s...(...:      0.1686:         572:           0:           1:           0:      1.0000:  FALSE
o...(.......:      0.1265:         573:           0:           0:           1:      1.0000:  FALSE
o...(...1...:      0.1594:         574:           0:           0:           1:      1.0000:  FALSE
o...........:      0.3171:         575:           0:           1:           1:      1.0000:  FALSE
o...2.......:      0.1014:         576:           0:           1:           0:      1.0000:  FALSE
o...c.......:      0.4836:         577:           0:           1:           1:      1.0000:  FALSE
o...c...2...:      0.3921:         578:           0:           0:           1:      1.0000:  FALSE
o...c...c...:      0.1820:         579:           0:           1:           0:      1.0000:  FALSE
s...(.......:      0.0173:         580:           0:           1:           0:      1.0000:  FALSE
s...(...C...:      0.0328:         581:           0:           1:           0:      1.0000:  FALSE
s...........:      0.1616:         582:           1:           3:           0:      1.0000:  FALSE
s...1.......:      0.0771:         583:           0:           1:           0:      1.0000:  FALSE
s...2.......:      0.0450:         584:           0:           2:           0:      1.0000:  FALSE
s...2...c...:      0.0459:         585:           0:           1:           0:      1.0000:  FALSE
s...3.......:      0.1874:         586:           0:           1:           0:      1.0000:  FALSE
s...3...c...:      0.2418:         587:           0:           1:           0:      1.0000:  FALSE
s...c...(...:      0.0566:         588:           1:           0:           0:      1.0000:  FALSE
s...c.......:      0.2981:         589:           1:           0:           0:      1.0000:  FALSE
s...c...1...:      0.4448:         590:           1:           0:           0:      1.0000:  FALSE
s...n.......:      0.2586:         591:           0:           1:           0:      1.0000:  FALSE
s...n...1...:      0.3914:         592:           0:           1:           0:      1.0000:  FALSE
Threshold=3 Number of SMILES Attributes(SA)=592 Number of active SA=204

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

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

* List of attributes which are absent in invisible training and calibration sets and not blocked:
   1 C...O...1...
