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=227 NactSFk=227

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 
#...........:      2.1890:           1:           6:           3:           3:      0.0053:  TRUE
(...(...(...:      0.2962:           2:           6:           6:           5:      0.0016:  TRUE
(...(.......:      0.2446:           3:          54:          47:          59:      0.0014:  TRUE
(...........:     -0.4402:           4:          90:          85:          90:      0.0002:  TRUE
(...1...(...:      0.3083:           5:           1:           0:           4:      1.0000:  FALSE
(...2...(...:      1.4853:           6:           2:           0:           2:      1.0000:  FALSE
(...3...(...:      0.4886:           7:           1:           2:           7:      1.0000:  FALSE
(...4...(...:      0.2565:           8:           1:           0:           1:      1.0000:  FALSE
(...5...(...:      0.3628:           9:           0:           0:           1:      1.0000:  FALSE
(...C...#...:     -2.4795:          10:           5:           0:           2:      0.0155:  TRUE
(...C...(...:      0.2998:          11:          45:          46:          56:      0.0018:  TRUE
(...F...(...:     -0.4278:          12:           8:           8:           5:      0.0035:  TRUE
(...Br..(...:      0.1804:          13:           0:           2:           0:      1.0000:  FALSE
(...I...(...:      0.4699:          14:           0:           1:           0:      1.0000:  FALSE
(...Cl..(...:      0.0818:          15:          31:          30:          33:      0.0006:  TRUE
(...N...#...:     -2.7683:          16:           5:           0:           1:      0.0181:  TRUE
(...N...(...:      0.4851:          17:          12:          14:          12:      0.0016:  TRUE
(...O...(...:      4.3582:          18:           3:           1:           1:      0.0086:  TRUE
(...P...(...:      0.4771:          19:           0:           1:           0:      1.0000:  FALSE
(...S...(...:      0.1413:          20:           1:           2:           0:      1.0000:  FALSE
(...c...(...:      0.2131:          21:          12:          13:          10:      0.0022:  TRUE
(...n...(...:      0.4339:          22:           0:           1:           0:      1.0000:  FALSE
/...(.......:     -0.9471:          23:           2:           2:           8:      1.0000:  FALSE
/...........:      0.5549:          24:           4:           3:          11:      0.0097:  TRUE
/...3...(...:      0.0696:          25:           1:           0:           1:      1.0000:  FALSE
/...C...(...:     -1.8122:          26:           2:           0:           5:      1.0000:  FALSE
/...Cl..(...:      0.0915:          27:           0:           0:           2:      1.0000:  FALSE
/...N...(...:      0.0571:          28:           0:           1:           0:      1.0000:  FALSE
/...P...(...:      0.0678:          29:           0:           1:           0:      1.0000:  FALSE
1...(...(...:      0.6619:          30:           5:           6:           9:      0.0046:  TRUE
1...(.......:      1.2762:          31:          31:          31:          33:      0.0006:  TRUE
1...(.../...:      0.2729:          32:           0:           0:           1:      1.0000:  FALSE
1...........:      0.5893:          33:          84:          78:          78:      0.0004:  TRUE
1...2...(...:      0.1077:          34:           0:           1:           3:      1.0000:  FALSE
1...C...(...:      1.2401:          35:           8:          11:          10:      0.0027:  TRUE
1...Cl..(...:      0.4960:          36:           8:           3:           6:      0.0062:  TRUE
1...N...(...:     -0.1430:          37:           8:           3:           1:      0.0126:  TRUE
1...O...(...:      0.2545:          38:           0:           1:           0:      1.0000:  FALSE
1...S...(...:      4.5823:          39:           2:           3:           0:      1.0000:  FALSE
1...c...(...:      0.4335:          40:          27:          28:          20:      0.0027:  TRUE
1...c.../...:      0.3768:          41:           0:           1:           1:      1.0000:  FALSE
1...n...(...:      0.1204:          42:           5:           7:          10:      0.0052:  TRUE
2...(...(...:      1.5916:          43:           5:           0:           1:      0.0181:  TRUE
2...(.......:     -0.0571:          44:          17:          13:          16:      0.0015:  TRUE
2...(...1...:      0.1344:          45:           1:           0:           0:      1.0000:  FALSE
2...........:      0.1686:          46:          48:          44:          38:      0.0015:  TRUE
2.../.......:      0.1994:          47:           0:           0:           1:      1.0000:  FALSE
2...1...(...:      0.1783:          48:           0:           0:           3:      1.0000:  FALSE
2...1.......:      0.1228:          49:           3:           1:           5:      0.0098:  TRUE
2...3...(...:      0.2571:          50:           1:           0:           0:      1.0000:  FALSE
2...C...#...:      0.4578:          51:           0:           1:           0:      1.0000:  FALSE
2...C...(...:      0.1930:          52:           5:           6:           2:      0.0072:  TRUE
2...C...1...:     -2.3151:          53:           4:           2:           1:      0.0092:  TRUE
2...F...(...:      0.0452:          54:           0:           1:           1:      1.0000:  FALSE
2...N...(...:      0.0507:          55:           1:           4:           2:      1.0000:  FALSE
2...O...(...:      0.0305:          56:           0:           1:           0:      1.0000:  FALSE
2...c...(...:     -0.0187:          57:          19:          19:          10:      0.0045:  TRUE
2...c...1...:      0.6806:          58:           4:           3:           1:      0.0081:  TRUE
2...n...(...:     -1.8189:          59:           2:           1:           5:      1.0000:  FALSE
2...n...1...:      1.1572:          60:           2:           1:           0:      1.0000:  FALSE
2...s...1...:      0.3064:          61:           0:           1:           0:      1.0000:  FALSE
3...(.......:      0.3037:          62:           5:           4:           9:      0.0060:  TRUE
3...(.../...:      0.0449:          63:           0:           0:           1:      1.0000:  FALSE
3...(...1...:      0.1009:          64:           1:           1:           0:      1.0000:  FALSE
3...(...2...:      0.1147:          65:           0:           0:           1:      1.0000:  FALSE
3...........:     -0.5980:          66:          14:           9:          14:      0.0028:  TRUE
3.../.......:      0.4217:          67:           1:           0:           1:      1.0000:  FALSE
3...1...(...:      0.1345:          68:           0:           0:           1:      1.0000:  FALSE
3...1.......:      0.4003:          69:           0:           0:           1:      1.0000:  FALSE
3...2...(...:      0.3398:          70:           0:           0:           1:      1.0000:  FALSE
3...2.......:      0.3164:          71:           1:           0:           3:      1.0000:  FALSE
3...C...(...:     -0.5535:          72:           2:           3:           7:      1.0000:  FALSE
3...C.../...:      0.3689:          73:           1:           0:           0:      1.0000:  FALSE
3...C...2...:      0.1998:          74:           0:           1:           0:      1.0000:  FALSE
3...N...(...:      0.3073:          75:           0:           2:           0:      1.0000:  FALSE
3...O...(...:      0.1488:          76:           0:           1:           0:      1.0000:  FALSE
3...c...(...:     -0.3815:          77:           5:           2:           3:      0.0063:  TRUE
3...c...1...:      4.7920:          78:           2:           1:           0:      1.0000:  FALSE
3...s...2...:      0.2334:          79:           0:           1:           0:      1.0000:  FALSE
4...(.......:      0.0676:          80:           1:           1:           2:      1.0000:  FALSE
4...........:     -0.6888:          81:           4:           2:           2:      0.0053:  TRUE
4...2...(...:      0.3078:          82:           0:           0:           1:      1.0000:  FALSE
4...2.......:      0.0305:          83:           1:           0:           1:      1.0000:  FALSE
4...2...3...:      0.2587:          84:           1:           0:           0:      1.0000:  FALSE
4...C...(...:      0.2249:          85:           1:           1:           1:      1.0000:  FALSE
4...C...3...:      0.3561:          86:           1:           0:           0:      1.0000:  FALSE
4...N...(...:      0.2629:          87:           0:           1:           0:      1.0000:  FALSE
4...O...(...:      0.2354:          88:           0:           1:           0:      1.0000:  FALSE
4...O...4...:      0.1526:          89:           0:           0:           1:      1.0000:  FALSE
4...c...(...:      0.0544:          90:           1:           0:           0:      1.0000:  FALSE
4...c...2...:      0.2919:          91:           0:           1:           0:      1.0000:  FALSE
4...n...(...:      0.4148:          92:           1:           0:           0:      1.0000:  FALSE
5...(.......:      0.2071:          93:           0:           0:           1:      1.0000:  FALSE
5...........:      0.3519:          94:           1:           0:           1:      1.0000:  FALSE
5...3.......:      0.4368:          95:           1:           0:           1:      1.0000:  FALSE
5...3...1...:      0.4660:          96:           0:           0:           1:      1.0000:  FALSE
5...4.......:      0.1387:          97:           1:           0:           0:      1.0000:  FALSE
5...O...4...:      0.1363:          98:           1:           0:           0:      1.0000:  FALSE
=...(...(...:     -0.8046:          99:          11:          11:           7:      0.0034:  TRUE
=...(.......:      0.3804:         100:          55:          56:          58:      0.0006:  TRUE
=...(...1...:      0.1550:         101:           1:           0:           0:      1.0000:  FALSE
=...........:      0.0485:         102:          68:          64:          68:      0.0002:  TRUE
=...1...(...:      0.2669:         103:           0:           0:           1:      1.0000:  FALSE
=...1.......:      0.3171:         104:           7:           4:           3:      0.0061:  TRUE
=...2.......:     -0.1571:         105:           3:           6:           6:      0.0048:  TRUE
=...3.......:     -0.1117:         106:           2:           1:           0:      1.0000:  FALSE
=...C...(...:      1.1426:         107:          17:          13:          18:      0.0021:  TRUE
=...C.../...:      0.9301:         108:           3:           1:           7:      0.0121:  TRUE
=...C...1...:      0.4850:         109:           6:           3:           3:      0.0053:  TRUE
=...C...2...:     -2.7844:         110:           3:           1:           3:      0.0062:  TRUE
=...C...4...:      0.2694:         111:           0:           1:           0:      1.0000:  FALSE
=...N...(...:      0.4286:         112:           0:           0:           1:      1.0000:  FALSE
=...N.../...:      0.4503:         113:           1:           3:           0:      1.0000:  FALSE
=...N...1...:      0.2837:         114:           0:           1:           1:      1.0000:  FALSE
=...N...2...:      0.2141:         115:           0:           1:           1:      1.0000:  FALSE
=...N...3...:      0.0022:         116:           1:           0:           0:      1.0000:  FALSE
=...O...(...:      0.2039:         117:          41:          41:          40:      0.0004:  TRUE
=...P...(...:      0.2866:         118:           4:           3:           6:      0.0050:  TRUE
=...S...(...:      0.9337:         119:          14:          19:          18:      0.0026:  TRUE
C...#.......:      0.8607:         120:           6:           3:           3:      0.0053:  TRUE
C...#...C...:      0.2209:         121:           0:           1:           2:      1.0000:  FALSE
C...(...(...:      0.3976:         122:          17:          12:          20:      0.0034:  TRUE
C...(.......:      0.1507:         123:          76:          75:          88:      0.0013:  TRUE
C...(.../...:      0.3444:         124:           1:           2:           6:      1.0000:  FALSE
C...(...1...:      0.5873:         125:           7:           9:           6:      0.0033:  TRUE
C...(...2...:     -0.7958:         126:           5:           8:           6:      0.0040:  TRUE
C...(...3...:     -0.7976:         127:           2:           1:           3:      1.0000:  FALSE
C...(...4...:      0.2246:         128:           0:           1:           0:      1.0000:  FALSE
C...(...=...:     -0.1146:         129:          30:          29:          37:      0.0018:  TRUE
C...(...C...:     -0.1303:         130:          37:          37:          51:      0.0026:  TRUE
C...........:      0.4241:         131:          77:          80:          88:      0.0011:  TRUE
C.../...(...:      0.1939:         132:           1:           1:           5:      1.0000:  FALSE
C.../.......:     -0.5306:         133:           4:           1:          10:      0.0133:  TRUE
C.../...2...:      0.0202:         134:           0:           0:           1:      1.0000:  FALSE
C.../...3...:      0.3967:         135:           1:           0:           1:      1.0000:  FALSE
C.../...C...:      2.7840:         136:           2:           0:           2:      1.0000:  FALSE
C...1...(...:     -1.6682:         137:           3:           2:           5:      0.0065:  TRUE
C...1.......:     -0.3822:         138:          22:          16:          17:      0.0020:  TRUE
C...1...2...:      0.2931:         139:           2:           1:           0:      1.0000:  FALSE
C...1...=...:      0.5825:         140:           7:           4:           3:      0.0061:  TRUE
C...1...C...:      2.6040:         141:           3:           6:           4:      0.0056:  TRUE
C...2...(...:      0.3951:         142:           3:           3:           0:      1.0000:  TRUE
C...2.......:     -0.1243:         143:          14:          17:          12:      0.0029:  TRUE
C...2...=...:      0.7621:         144:           3:           6:           6:      0.0048:  TRUE
C...2...C...:      2.2863:         145:           4:           3:           2:      0.0047:  TRUE
C...3...(...:     -0.2613:         146:           2:           2:           7:      1.0000:  FALSE
C...3.......:     -0.5536:         147:           6:           4:           7:      0.0037:  TRUE
C...3...5...:      0.2779:         148:           1:           0:           0:      1.0000:  FALSE
C...3...=...:     -0.0820:         149:           2:           1:           0:      1.0000:  FALSE
C...3...C...:      2.6096:         150:           2:           0:           0:      1.0000:  FALSE
C...4...(...:      0.4170:         151:           1:           1:           1:      1.0000:  FALSE
C...4.......:      0.1209:         152:           2:           2:           1:      1.0000:  FALSE
C...4...2...:      0.2155:         153:           1:           0:           0:      1.0000:  FALSE
C...4...C...:      0.2797:         154:           0:           1:           0:      1.0000:  FALSE
C...=...(...:      0.3882:         155:           4:           1:          12:      0.0143:  TRUE
C...=.......:     -0.0200:         156:          24:          17:          28:      0.0034:  TRUE
C...=...1...:      0.0355:         157:           4:           2:           2:      0.0053:  TRUE
C...=...2...:      0.3592:         158:           1:           3:           4:      1.0000:  FALSE
C...=...3...:      3.5269:         159:           2:           0:           0:      1.0000:  FALSE
C...=...C...:      0.9352:         160:           6:           2:           7:      0.0073:  TRUE
C...C...#...:      0.4688:         161:           0:           1:           2:      1.0000:  FALSE
C...C...(...:     -0.4176:         162:          37:          44:          41:      0.0017:  TRUE
C...C.......:      0.4052:         163:          46:          53:          45:      0.0015:  TRUE
C...C...1...:     -0.3665:         164:           6:           7:           2:      0.0078:  TRUE
C...C...2...:     -0.1303:         165:           3:           6:           3:      0.0061:  TRUE
C...C...3...:     -0.5702:         166:           2:           1:           1:      1.0000:  FALSE
C...C...=...:     -0.0519:         167:           4:           6:           4:      0.0036:  TRUE
C...C...C...:      0.1254:         168:          12:          16:           7:      0.0061:  TRUE
C...Cl..(...:      0.0304:         169:           0:           2:           0:      1.0000:  FALSE
C...N...(...:      0.9516:         170:          14:          19:          20:      0.0026:  TRUE
C...N...1...:      1.1810:         171:           4:           2:           1:      0.0092:  TRUE
C...N...2...:      0.1801:         172:           1:           0:           0:      1.0000:  FALSE
C...N...3...:      0.3059:         173:           1:           0:           0:      1.0000:  FALSE
C...N...=...:      0.0523:         174:           0:           1:           0:      1.0000:  FALSE
C...N...C...:      0.2775:         175:           0:           1:           0:      1.0000:  FALSE
C...O...(...:     -0.1059:         176:          30:          41:          45:      0.0030:  TRUE
C...O...1...:     -1.4237:         177:           4:           0:           0:      1.0000:  TRUE
C...O...2...:      0.4111:         178:           3:           1:           0:      1.0000:  TRUE
C...O...C...:      1.1814:         179:           6:           4:           2:      0.0072:  TRUE
C...S...(...:      0.8731:         180:          15:          11:           8:      0.0044:  TRUE
C...S...1...:      0.2767:         181:           0:           0:           2:      1.0000:  FALSE
C...S...2...:     -1.7366:         182:           2:           0:           0:      1.0000:  FALSE
C...S...C...:      0.1215:         183:           0:           1:           3:      1.0000:  FALSE
C...\...(...:      0.1229:         184:           1:           1:           6:      1.0000:  FALSE
C...\...C...:      3.1328:         185:           2:           1:           1:      1.0000:  FALSE
C...c...1...:     -1.6494:         186:           9:           7:           6:      0.0028:  TRUE
C...c...2...:     -0.6972:         187:           2:           1:           2:      1.0000:  FALSE
C...c...3...:      0.6584:         188:           2:           0:           0:      1.0000:  FALSE
C...n...1...:     -0.1097:         189:           2:           1:           4:      1.0000:  FALSE
C...n...2...:      0.0622:         190:           0:           1:           0:      1.0000:  FALSE
C...n...3...:      0.0832:         191:           0:           1:           0:      1.0000:  FALSE
F...(...(...:     -0.3048:         192:           6:           5:           3:      0.0046:  TRUE
F...(.......:      0.2528:         193:           8:           9:           5:      0.0044:  TRUE
F...(...C...:      0.2307:         194:           6:           4:           3:      0.0049:  TRUE
F...(...F...:     -0.7955:         195:           4:           2:           2:      0.0053:  TRUE
F...........:     -0.3427:         196:          10:           9:           6:      0.0034:  TRUE
F...2.......:      0.4470:         197:           0:           1:           2:      1.0000:  FALSE
F...C...(...:      0.1034:         198:           1:           2:           1:      1.0000:  FALSE
F...C.......:      0.3961:         199:           1:           2:           1:      1.0000:  FALSE
F...c...1...:      1.0868:         200:           2:           0:           0:      1.0000:  FALSE
F...c...3...:      0.1880:         201:           1:           0:           0:      1.0000:  FALSE
Br..(.......:      0.1563:         202:           0:           2:           0:      1.0000:  FALSE
Br..........:      0.3337:         203:           1:           5:           2:      1.0000:  FALSE
Br..1.......:      0.1383:         204:           1:           1:           0:      1.0000:  FALSE
Br..2.......:      0.3047:         205:           0:           0:           1:      1.0000:  FALSE
Br..C.......:      0.3618:         206:           0:           1:           0:      1.0000:  FALSE
Br..C...2...:      0.3166:         207:           0:           1:           0:      1.0000:  FALSE
Br..\...C...:      0.1551:         208:           0:           0:           1:      1.0000:  FALSE
Br..c...1...:      0.4693:         209:           0:           1:           0:      1.0000:  FALSE
I...(.......:      0.1601:         210:           0:           1:           0:      1.0000:  FALSE
I...........:      0.4018:         211:           1:           1:           0:      1.0000:  FALSE
I...2.......:      0.0593:         212:           1:           0:           0:      1.0000:  FALSE
Cl..(...(...:      0.1446:         213:           7:           8:           5:      0.0036:  TRUE
Cl..(.......:      0.3399:         214:          34:          33:          36:      0.0006:  TRUE
Cl..(...1...:      1.0963:         215:           4:           1:           5:      0.0088:  TRUE
Cl..(...2...:     -0.9039:         216:           2:           2:           6:      1.0000:  FALSE
Cl..(...3...:      0.4291:         217:           2:           2:           6:      1.0000:  FALSE
Cl..(...4...:      0.0095:         218:           1:           0:           2:      1.0000:  FALSE
Cl..(...5...:      0.1589:         219:           0:           0:           1:      1.0000:  FALSE
Cl..(...=...:      0.9918:         220:           3:           0:           2:      0.0130:  TRUE
Cl..(...C...:      0.1216:         221:          10:          13:          11:      0.0024:  TRUE
Cl..(...F...:      0.2135:         222:           1:           1:           0:      1.0000:  FALSE
Cl..(...Cl..:      0.3827:         223:           3:           8:           6:      0.0070:  TRUE
Cl..........:      0.4911:         224:          47:          39:          48:      0.0013:  TRUE
Cl../...(...:      0.4495:         225:           0:           0:           2:      1.0000:  FALSE
Cl../.......:      0.2552:         226:           0:           0:           2:      1.0000:  FALSE
Cl../...C...:      0.0798:         227:           0:           0:           1:      1.0000:  FALSE
Cl..1...(...:      1.8520:         228:           3:           1:           0:      1.0000:  TRUE
Cl..1.......:      1.1687:         229:          16:          11:          10:      0.0034:  TRUE
Cl..1...C...:      0.0107:         230:           0:           0:           1:      1.0000:  FALSE
Cl..2.......:      0.4823:         231:           2:           0:           3:      1.0000:  FALSE
Cl..3.......:      0.1664:         232:           0:           1:           0:      1.0000:  FALSE
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Cl..5...3...:      0.1387:         234:           0:           0:           1:      1.0000:  FALSE
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c...3...c...:      0.1664:         474:           8:           4:           4:      0.0053:  TRUE
c...4.......:      0.8014:         475:           2:           1:           0:      1.0000:  FALSE
c...4...N...:      0.1616:         476:           0:           1:           0:      1.0000:  FALSE
c...4...c...:      0.2890:         477:           1:           0:           0:      1.0000:  FALSE
c...C...#...:      0.4951:         478:           1:           1:           0:      1.0000:  FALSE
c...C...(...:      0.1243:         479:           2:           1:           3:      1.0000:  FALSE
c...C.......:     -1.0475:         480:          13:           8:           7:      0.0045:  TRUE
c...C...C...:      3.9703:         481:           2:           1:           0:      1.0000:  FALSE
c...C...N...:      0.2003:         482:           0:           1:           0:      1.0000:  FALSE
c...C...O...:      0.4835:         483:           0:           0:           2:      1.0000:  FALSE
c...C...S...:      0.2676:         484:           1:           0:           2:      1.0000:  FALSE
c...F.......:      0.7073:         485:           3:           0:           0:      1.0000:  TRUE
c...Br......:      0.4115:         486:           0:           1:           0:      1.0000:  FALSE
c...Cl......:      0.6599:         487:          19:          17:          23:      0.0020:  TRUE
c...N...(...:      0.9195:         488:           4:           1:           0:      1.0000:  TRUE
c...N.......:      0.6312:         489:           7:           2:           3:      0.0088:  TRUE
c...N...1...:      0.0126:         490:           1:           0:           0:      1.0000:  FALSE
c...N...=...:      0.4258:         491:           0:           1:           1:      1.0000:  FALSE
c...O...(...:     -1.2258:         492:          11:           8:          11:      0.0020:  TRUE
c...O.......:      1.5413:         493:          16:          16:          18:      0.0010:  TRUE
c...O...2...:     -1.8804:         494:           2:           0:           2:      1.0000:  FALSE
c...O...C...:      0.3791:         495:           1:           9:           5:      1.0000:  FALSE
c...S...(...:      0.3285:         496:           0:           1:           0:      1.0000:  FALSE
c...S.......:      0.0160:         497:           1:           4:           3:      1.0000:  FALSE
c...S...C...:      0.3518:         498:           1:           3:           3:      1.0000:  FALSE
c...c...(...:      0.5946:         499:          50:          50:          45:      0.0010:  TRUE
c...c.......:      0.2120:         500:          67:          64:          56:      0.0012:  TRUE
c...c...1...:      0.1384:         501:          50:          53:          48:      0.0010:  TRUE
c...c...2...:     -0.3163:         502:          36:          30:          23:      0.0031:  TRUE
c...c...3...:      0.5512:         503:           8:           4:           4:      0.0053:  TRUE
c...c...4...:      0.0441:         504:           1:           0:           0:      1.0000:  FALSE
c...c...c...:     -0.0267:         505:          48:          48:          47:      0.0004:  TRUE
c...n...(...:      1.5439:         506:           4:           6:          12:      0.0082:  TRUE
c...n...1...:     -0.5989:         507:           7:          10:          14:      0.0051:  TRUE
c...n...2...:      0.9589:         508:           2:           3:           6:      1.0000:  FALSE
c...n...3...:      0.3705:         509:           0:           2:           1:      1.0000:  FALSE
c...n...4...:      0.4220:         510:           1:           0:           0:      1.0000:  FALSE
c...n...c...:      0.0802:         511:           9:           6:           9:      0.0026:  TRUE
c...o...(...:      0.1347:         512:           0:           0:           1:      1.0000:  FALSE
c...o...2...:      0.2125:         513:           0:           1:           0:      1.0000:  FALSE
c...s...c...:      0.2687:         514:           1:           0:           0:      1.0000:  FALSE
[xyx10].....:     -1.1417:         515:           2:           1:           0:      1.0000:  FALSE
[xyx11].....:      0.3192:         516:           0:           0:           2:      1.0000:  FALSE
[xyx12].....:      0.0687:         517:           0:           0:           1:      1.0000:  FALSE
[xyx0]......:     -1.0745:         518:           7:           5:           5:      0.0024:  TRUE
[xyx1]......:      0.6399:         519:          16:          16:          11:      0.0029:  TRUE
[xyx2]......:      0.9365:         520:          17:          15:          15:      0.0008:  TRUE
[xyx3]......:     -0.3623:         521:          16:          18:          17:      0.0013:  TRUE
[xyx4]......:      0.2067:         522:           5:          14:          10:      0.0073:  TRUE
[xyx5]......:      0.8527:         523:          10:           9:          14:      0.0032:  TRUE
[xyx6]......:     -0.4911:         524:          12:           3:           7:      0.0087:  TRUE
[xyx7]......:      0.2876:         525:           5:           4:           3:      0.0035:  TRUE
[xyx8]......:     -1.6220:         526:           2:           1:           3:      1.0000:  FALSE
[xyx9]......:      0.1969:         527:           0:           1:           2:      1.0000:  FALSE
[xyyx0].....:      0.5203:         528:          78:          80:          83:      0.0006:  TRUE
[xyyx1].....:      1.3182:         529:          12:           5:           7:      0.0061:  TRUE
[xyyx2].....:      0.4808:         530:           1:           2:           0:      1.0000:  FALSE
[xyyx3].....:      0.1039:         531:           1:           0:           0:      1.0000:  FALSE
[xyzyx0]....:      0.2606:         532:          70:          72:          68:      0.0007:  TRUE
[xyzyx1]....:      0.6691:         533:          20:          12:          15:      0.0034:  TRUE
[xyzyx2]....:      2.4215:         534:           2:           2:           5:      1.0000:  FALSE
[xyzyx3]....:      0.1452:         535:           0:           0:           2:      1.0000:  FALSE
[xyzyx4]....:      0.3450:         536:           0:           1:           0:      1.0000:  FALSE
n...(.......:     -0.2344:         537:           9:           9:          16:      0.0047:  TRUE
n...(...1...:      0.3314:         538:           1:           1:           3:      1.0000:  FALSE
n...(...3...:      0.3815:         539:           1:           0:           0:      1.0000:  FALSE
n...(...C...:      0.2069:         540:           7:           7:          11:      0.0037:  TRUE
n...(...Cl..:      0.7539:         541:           2:           0:           4:      1.0000:  FALSE
n...(...c...:      1.3723:         542:           2:           1:           1:      1.0000:  FALSE
n...(...n...:      0.3346:         543:           0:           1:           0:      1.0000:  FALSE
n...........:      0.3417:         544:          17:          19:          22:      0.0021:  TRUE
n...1...(...:     -0.5557:         545:           4:           3:           5:      0.0035:  TRUE
n...1.......:     -0.5653:         546:          10:          13:          14:      0.0025:  TRUE
n...1...C...:      0.1506:         547:           1:           0:           0:      1.0000:  FALSE
n...1...c...:      0.9680:         548:           5:          10:          14:      0.0070:  TRUE
n...1...n...:      0.2450:         549:           1:           1:           0:      1.0000:  FALSE
n...2...(...:      0.0501:         550:           1:           0:           3:      1.0000:  FALSE
n...2.......:     -0.9233:         551:           5:           4:           6:      0.0028:  TRUE
n...2...c...:      0.2810:         552:           4:           3:           6:      0.0050:  TRUE
n...2...n...:      0.2536:         553:           1:           1:           0:      1.0000:  FALSE
n...3.......:      0.2966:         554:           1:           2:           1:      1.0000:  FALSE
n...3...c...:      0.1231:         555:           1:           1:           1:      1.0000:  FALSE
n...3...n...:      0.2446:         556:           0:           1:           0:      1.0000:  FALSE
n...4.......:      0.1241:         557:           1:           0:           0:      1.0000:  FALSE
n...4...c...:      0.4580:         558:           1:           0:           0:      1.0000:  FALSE
n...C...(...:      1.4007:         559:           2:           3:           4:      1.0000:  FALSE
n...C.......:      1.1137:         560:           2:           3:           4:      1.0000:  FALSE
n...c...(...:      0.0183:         561:           6:           8:          11:      0.0046:  TRUE
n...c.......:      0.7374:         562:          16:          19:          22:      0.0025:  TRUE
n...c...1...:      0.0846:         563:           5:           4:           5:      0.0014:  TRUE
n...c...2...:      0.0319:         564:           5:           6:           5:      0.0018:  TRUE
n...c...3...:      0.3228:         565:           1:           2:           0:      1.0000:  FALSE
n...c...4...:      0.1739:         566:           1:           0:           0:      1.0000:  FALSE
n...c...c...:     -1.1843:         567:           4:           1:           1:      0.0108:  TRUE
n...c...n...:      0.6742:         568:           5:           5:           9:      0.0048:  TRUE
n...n...(...:      0.4346:         569:           1:           0:           0:      1.0000:  FALSE
n...n.......:      0.2818:         570:           1:           0:           0:      1.0000:  FALSE
n...n...3...:      0.2227:         571:           1:           0:           0:      1.0000:  FALSE
n...s...(...:      0.1115:         572:           0:           1:           0:      1.0000:  FALSE
o...(.......:      0.0464:         573:           0:           0:           1:      1.0000:  FALSE
o...(...1...:      0.3665:         574:           0:           0:           1:      1.0000:  FALSE
o...........:      0.3468:         575:           0:           1:           1:      1.0000:  FALSE
o...2.......:      0.1283:         576:           0:           1:           0:      1.0000:  FALSE
o...c.......:      0.0131:         577:           0:           1:           1:      1.0000:  FALSE
o...c...2...:      0.3289:         578:           0:           0:           1:      1.0000:  FALSE
o...c...c...:      0.4792:         579:           0:           1:           0:      1.0000:  FALSE
s...(.......:      0.1458:         580:           0:           1:           0:      1.0000:  FALSE
s...(...C...:      0.3508:         581:           0:           1:           0:      1.0000:  FALSE
s...........:      0.2826:         582:           1:           3:           0:      1.0000:  FALSE
s...1.......:      0.2304:         583:           0:           1:           0:      1.0000:  FALSE
s...2.......:      0.4425:         584:           0:           2:           0:      1.0000:  FALSE
s...2...c...:      0.0802:         585:           0:           1:           0:      1.0000:  FALSE
s...3.......:      0.4511:         586:           0:           1:           0:      1.0000:  FALSE
s...3...c...:      0.0442:         587:           0:           1:           0:      1.0000:  FALSE
s...c...(...:      0.2177:         588:           1:           0:           0:      1.0000:  FALSE
s...c.......:      0.4465:         589:           1:           0:           0:      1.0000:  FALSE
s...c...1...:      0.2417:         590:           1:           0:           0:      1.0000:  FALSE
s...n.......:      0.2932:         591:           0:           1:           0:      1.0000:  FALSE
s...n...1...:      0.1009:         592:           0:           1:           0:      1.0000:  FALSE
Threshold=2 Number of SMILES Attributes(SA)=592 Number of active SA=227

* List of attributes which are absent in invisible training set and not blocked:
   1 (...C...#...
   2 (...N...#...
   3 2...(...(...
   4 C...O...1...
   5 Cl..(...=...
   6 N...(...(...
   7 \...Cl......
   8 c...F.......

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

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