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 
#...........:     -0.2177:           1:           6:           3:           3:      0.0053:  TRUE
(...(...(...:     -0.5921:           2:           6:           6:           5:      0.0016:  TRUE
(...(.......:     -0.2484:           3:          54:          47:          59:      0.0014:  TRUE
(...........:      0.1017:           4:          90:          85:          90:      0.0002:  TRUE
(...1...(...:      0.3209:           5:           1:           0:           4:      1.0000:  FALSE
(...2...(...:      0.1284:           6:           2:           0:           2:      1.0000:  FALSE
(...3...(...:      0.1883:           7:           1:           2:           7:      1.0000:  FALSE
(...4...(...:      0.0801:           8:           1:           0:           1:      1.0000:  FALSE
(...5...(...:      0.0890:           9:           0:           0:           1:      1.0000:  FALSE
(...C...#...:     -3.1164:          10:           5:           0:           2:      0.0155:  TRUE
(...C...(...:     -0.4533:          11:          45:          46:          56:      0.0018:  TRUE
(...F...(...:     -0.7289:          12:           8:           8:           5:      0.0035:  TRUE
(...Br..(...:      0.0329:          13:           0:           2:           0:      1.0000:  FALSE
(...I...(...:      0.1720:          14:           0:           1:           0:      1.0000:  FALSE
(...Cl..(...:      0.6090:          15:          31:          30:          33:      0.0006:  TRUE
(...N...#...:     -2.5470:          16:           5:           0:           1:      0.0181:  TRUE
(...N...(...:      0.2971:          17:          12:          14:          12:      0.0016:  TRUE
(...O...(...:      3.7298:          18:           3:           1:           1:      1.0000:  FALSE
(...P...(...:      0.1352:          19:           0:           1:           0:      1.0000:  FALSE
(...S...(...:      0.1963:          20:           1:           2:           0:      1.0000:  FALSE
(...c...(...:     -0.4963:          21:          12:          13:          10:      0.0022:  TRUE
(...n...(...:      0.4203:          22:           0:           1:           0:      1.0000:  FALSE
/...(.......:      0.0393:          23:           2:           2:           8:      1.0000:  FALSE
/...........:     -0.3398:          24:           4:           3:          11:      0.0097:  TRUE
/...3...(...:      0.3884:          25:           1:           0:           1:      1.0000:  FALSE
/...C...(...:      0.1031:          26:           2:           0:           5:      1.0000:  FALSE
/...Cl..(...:      0.3973:          27:           0:           0:           2:      1.0000:  FALSE
/...N...(...:      0.1620:          28:           0:           1:           0:      1.0000:  FALSE
/...P...(...:      0.1615:          29:           0:           1:           0:      1.0000:  FALSE
1...(...(...:     -0.2073:          30:           5:           6:           9:      0.0046:  TRUE
1...(.......:      0.8046:          31:          31:          31:          33:      0.0006:  TRUE
1...(.../...:      0.4742:          32:           0:           0:           1:      1.0000:  FALSE
1...........:      0.4028:          33:          84:          78:          78:      0.0004:  TRUE
1...2...(...:      0.0260:          34:           0:           1:           3:      1.0000:  FALSE
1...C...(...:      0.0284:          35:           8:          11:          10:      0.0027:  TRUE
1...Cl..(...:      0.9548:          36:           8:           3:           6:      0.0062:  TRUE
1...N...(...:      0.2646:          37:           8:           3:           1:      0.0126:  TRUE
1...O...(...:      0.2351:          38:           0:           1:           0:      1.0000:  FALSE
1...S...(...:      0.1994:          39:           2:           3:           0:      1.0000:  FALSE
1...c...(...:     -0.2789:          40:          27:          28:          20:      0.0027:  TRUE
1...c.../...:      0.3952:          41:           0:           1:           1:      1.0000:  FALSE
1...n...(...:     -0.1236:          42:           5:           7:          10:      0.0052:  TRUE
2...(...(...:     -0.5622:          43:           5:           0:           1:      0.0181:  TRUE
2...(.......:      0.0955:          44:          17:          13:          16:      0.0015:  TRUE
2...(...1...:      0.3675:          45:           1:           0:           0:      1.0000:  FALSE
2...........:     -0.2151:          46:          48:          44:          38:      0.0015:  TRUE
2.../.......:      0.4423:          47:           0:           0:           1:      1.0000:  FALSE
2...1...(...:      0.0040:          48:           0:           0:           3:      1.0000:  FALSE
2...1.......:     -0.0178:          49:           3:           1:           5:      1.0000:  FALSE
2...3...(...:      0.3856:          50:           1:           0:           0:      1.0000:  FALSE
2...C...#...:      0.3309:          51:           0:           1:           0:      1.0000:  FALSE
2...C...(...:      0.1898:          52:           5:           6:           2:      0.0072:  TRUE
2...C...1...:     -0.9721:          53:           4:           2:           1:      0.0092:  TRUE
2...F...(...:      0.2484:          54:           0:           1:           1:      1.0000:  FALSE
2...N...(...:      0.3062:          55:           1:           4:           2:      1.0000:  FALSE
2...O...(...:      0.4192:          56:           0:           1:           0:      1.0000:  FALSE
2...c...(...:     -0.1031:          57:          19:          19:          10:      0.0045:  TRUE
2...c...1...:     -0.2623:          58:           4:           3:           1:      0.0081:  TRUE
2...n...(...:      0.3545:          59:           2:           1:           5:      1.0000:  FALSE
2...n...1...:      0.0540:          60:           2:           1:           0:      1.0000:  FALSE
2...s...1...:      0.3068:          61:           0:           1:           0:      1.0000:  FALSE
3...(.......:      1.0067:          62:           5:           4:           9:      0.0060:  TRUE
3...(.../...:      0.1366:          63:           0:           0:           1:      1.0000:  FALSE
3...(...1...:      0.1938:          64:           1:           1:           0:      1.0000:  FALSE
3...(...2...:      0.4426:          65:           0:           0:           1:      1.0000:  FALSE
3...........:     -0.4935:          66:          14:           9:          14:      0.0028:  TRUE
3.../.......:      0.3774:          67:           1:           0:           1:      1.0000:  FALSE
3...1...(...:      0.4559:          68:           0:           0:           1:      1.0000:  FALSE
3...1.......:      0.2935:          69:           0:           0:           1:      1.0000:  FALSE
3...2...(...:      0.3163:          70:           0:           0:           1:      1.0000:  FALSE
3...2.......:      0.1174:          71:           1:           0:           3:      1.0000:  FALSE
3...C...(...:      0.4077:          72:           2:           3:           7:      1.0000:  FALSE
3...C.../...:      0.1320:          73:           1:           0:           0:      1.0000:  FALSE
3...C...2...:      0.1790:          74:           0:           1:           0:      1.0000:  FALSE
3...N...(...:      0.3850:          75:           0:           2:           0:      1.0000:  FALSE
3...O...(...:      0.0956:          76:           0:           1:           0:      1.0000:  FALSE
3...c...(...:     -0.5144:          77:           5:           2:           3:      0.0063:  TRUE
3...c...1...:      0.2421:          78:           2:           1:           0:      1.0000:  FALSE
3...s...2...:      0.2902:          79:           0:           1:           0:      1.0000:  FALSE
4...(.......:      0.2397:          80:           1:           1:           2:      1.0000:  FALSE
4...........:     -0.5403:          81:           4:           2:           2:      0.0053:  TRUE
4...2...(...:      0.2869:          82:           0:           0:           1:      1.0000:  FALSE
4...2.......:      0.3879:          83:           1:           0:           1:      1.0000:  FALSE
4...2...3...:      0.2506:          84:           1:           0:           0:      1.0000:  FALSE
4...C...(...:      0.0714:          85:           1:           1:           1:      1.0000:  FALSE
4...C...3...:      0.1091:          86:           1:           0:           0:      1.0000:  FALSE
4...N...(...:      0.1964:          87:           0:           1:           0:      1.0000:  FALSE
4...O...(...:      0.3377:          88:           0:           1:           0:      1.0000:  FALSE
4...O...4...:      0.0755:          89:           0:           0:           1:      1.0000:  FALSE
4...c...(...:      0.1447:          90:           1:           0:           0:      1.0000:  FALSE
4...c...2...:      0.1293:          91:           0:           1:           0:      1.0000:  FALSE
4...n...(...:      0.0272:          92:           1:           0:           0:      1.0000:  FALSE
5...(.......:      0.1609:          93:           0:           0:           1:      1.0000:  FALSE
5...........:      0.2738:          94:           1:           0:           1:      1.0000:  FALSE
5...3.......:      0.2816:          95:           1:           0:           1:      1.0000:  FALSE
5...3...1...:      0.4856:          96:           0:           0:           1:      1.0000:  FALSE
5...4.......:      0.2950:          97:           1:           0:           0:      1.0000:  FALSE
5...O...4...:      0.3124:          98:           1:           0:           0:      1.0000:  FALSE
=...(...(...:     -1.2448:          99:          11:          11:           7:      0.0034:  TRUE
=...(.......:      0.0632:         100:          55:          56:          58:      0.0006:  TRUE
=...(...1...:      0.3593:         101:           1:           0:           0:      1.0000:  FALSE
=...........:      0.5417:         102:          68:          64:          68:      0.0002:  TRUE
=...1...(...:      0.3517:         103:           0:           0:           1:      1.0000:  FALSE
=...1.......:      1.0986:         104:           7:           4:           3:      0.0061:  TRUE
=...2.......:     -0.8444:         105:           3:           6:           6:      1.0000:  FALSE
=...3.......:      0.1256:         106:           2:           1:           0:      1.0000:  FALSE
=...C...(...:     -0.1080:         107:          17:          13:          18:      0.0021:  TRUE
=...C.../...:     -1.2032:         108:           3:           1:           7:      1.0000:  FALSE
=...C...1...:      1.0679:         109:           6:           3:           3:      0.0053:  TRUE
=...C...2...:     -1.9784:         110:           3:           1:           3:      1.0000:  FALSE
=...C...4...:      0.4646:         111:           0:           1:           0:      1.0000:  FALSE
=...N...(...:      0.0300:         112:           0:           0:           1:      1.0000:  FALSE
=...N.../...:      0.0125:         113:           1:           3:           0:      1.0000:  FALSE
=...N...1...:      0.1172:         114:           0:           1:           1:      1.0000:  FALSE
=...N...2...:      0.4299:         115:           0:           1:           1:      1.0000:  FALSE
=...N...3...:      0.1664:         116:           1:           0:           0:      1.0000:  FALSE
=...O...(...:      0.1502:         117:          41:          41:          40:      0.0004:  TRUE
=...P...(...:      0.1436:         118:           4:           3:           6:      0.0050:  TRUE
=...S...(...:      0.6359:         119:          14:          19:          18:      0.0026:  TRUE
C...#.......:      0.4084:         120:           6:           3:           3:      0.0053:  TRUE
C...#...C...:      0.4492:         121:           0:           1:           2:      1.0000:  FALSE
C...(...(...:      0.5493:         122:          17:          12:          20:      0.0034:  TRUE
C...(.......:      0.2671:         123:          76:          75:          88:      0.0013:  TRUE
C...(.../...:      0.2401:         124:           1:           2:           6:      1.0000:  FALSE
C...(...1...:      0.5112:         125:           7:           9:           6:      0.0033:  TRUE
C...(...2...:     -0.4728:         126:           5:           8:           6:      0.0040:  TRUE
C...(...3...:      0.2689:         127:           2:           1:           3:      1.0000:  FALSE
C...(...4...:      0.2561:         128:           0:           1:           0:      1.0000:  FALSE
C...(...=...:     -0.2261:         129:          30:          29:          37:      0.0018:  TRUE
C...(...C...:     -0.1835:         130:          37:          37:          51:      0.0026:  TRUE
C...........:      0.0631:         131:          77:          80:          88:      0.0011:  TRUE
C.../...(...:      0.4035:         132:           1:           1:           5:      1.0000:  FALSE
C.../.......:      2.3036:         133:           4:           1:          10:      0.0133:  TRUE
C.../...2...:      0.4177:         134:           0:           0:           1:      1.0000:  FALSE
C.../...3...:      0.4209:         135:           1:           0:           1:      1.0000:  FALSE
C.../...C...:      0.1706:         136:           2:           0:           2:      1.0000:  FALSE
C...1...(...:     -0.8743:         137:           3:           2:           5:      1.0000:  FALSE
C...1.......:     -0.3278:         138:          22:          16:          17:      0.0020:  TRUE
C...1...2...:      0.4417:         139:           2:           1:           0:      1.0000:  FALSE
C...1...=...:     -0.3931:         140:           7:           4:           3:      0.0061:  TRUE
C...1...C...:      2.9215:         141:           3:           6:           4:      1.0000:  FALSE
C...2...(...:     -1.5056:         142:           3:           3:           0:      1.0000:  FALSE
C...2.......:      0.1362:         143:          14:          17:          12:      0.0029:  TRUE
C...2...=...:      0.6684:         144:           3:           6:           6:      1.0000:  FALSE
C...2...C...:      2.9869:         145:           4:           3:           2:      0.0047:  TRUE
C...3...(...:      0.1832:         146:           2:           2:           7:      1.0000:  FALSE
C...3.......:     -0.8645:         147:           6:           4:           7:      0.0037:  TRUE
C...3...5...:      0.3097:         148:           1:           0:           0:      1.0000:  FALSE
C...3...=...:      0.2098:         149:           2:           1:           0:      1.0000:  FALSE
C...3...C...:      0.4868:         150:           2:           0:           0:      1.0000:  FALSE
C...4...(...:      0.2893:         151:           1:           1:           1:      1.0000:  FALSE
C...4.......:      0.0144:         152:           2:           2:           1:      1.0000:  FALSE
C...4...2...:      0.3090:         153:           1:           0:           0:      1.0000:  FALSE
C...4...C...:      0.3900:         154:           0:           1:           0:      1.0000:  FALSE
C...=...(...:     -1.0444:         155:           4:           1:          12:      0.0143:  TRUE
C...=.......:      0.3044:         156:          24:          17:          28:      0.0034:  TRUE
C...=...1...:      0.1855:         157:           4:           2:           2:      0.0053:  TRUE
C...=...2...:      0.0210:         158:           1:           3:           4:      1.0000:  FALSE
C...=...3...:      0.1482:         159:           2:           0:           0:      1.0000:  FALSE
C...=...C...:     -0.0278:         160:           6:           2:           7:      0.0073:  TRUE
C...C...#...:      0.2381:         161:           0:           1:           2:      1.0000:  FALSE
C...C...(...:     -0.0418:         162:          37:          44:          41:      0.0017:  TRUE
C...C.......:      0.0687:         163:          46:          53:          45:      0.0015:  TRUE
C...C...1...:      0.5565:         164:           6:           7:           2:      0.0078:  TRUE
C...C...2...:      1.0080:         165:           3:           6:           3:      1.0000:  FALSE
C...C...3...:      0.1877:         166:           2:           1:           1:      1.0000:  FALSE
C...C...=...:     -0.2032:         167:           4:           6:           4:      0.0036:  TRUE
C...C...C...:      0.4571:         168:          12:          16:           7:      0.0061:  TRUE
C...Cl..(...:      0.4231:         169:           0:           2:           0:      1.0000:  FALSE
C...N...(...:      1.0461:         170:          14:          19:          20:      0.0026:  TRUE
C...N...1...:      2.0465:         171:           4:           2:           1:      0.0092:  TRUE
C...N...2...:      0.1522:         172:           1:           0:           0:      1.0000:  FALSE
C...N...3...:      0.2623:         173:           1:           0:           0:      1.0000:  FALSE
C...N...=...:      0.4920:         174:           0:           1:           0:      1.0000:  FALSE
C...N...C...:      0.1643:         175:           0:           1:           0:      1.0000:  FALSE
C...O...(...:     -0.3898:         176:          30:          41:          45:      0.0030:  TRUE
C...O...1...:     -1.7234:         177:           4:           0:           0:      1.0000:  TRUE
C...O...2...:      2.1849:         178:           3:           1:           0:      1.0000:  FALSE
C...O...C...:      1.5865:         179:           6:           4:           2:      0.0072:  TRUE
C...S...(...:     -0.0566:         180:          15:          11:           8:      0.0044:  TRUE
C...S...1...:      0.2575:         181:           0:           0:           2:      1.0000:  FALSE
C...S...2...:      0.4446:         182:           2:           0:           0:      1.0000:  FALSE
C...S...C...:      0.4785:         183:           0:           1:           3:      1.0000:  FALSE
C...\...(...:      0.2580:         184:           1:           1:           6:      1.0000:  FALSE
C...\...C...:      0.0864:         185:           2:           1:           1:      1.0000:  FALSE
C...c...1...:     -1.0303:         186:           9:           7:           6:      0.0028:  TRUE
C...c...2...:      0.1783:         187:           2:           1:           2:      1.0000:  FALSE
C...c...3...:      0.0349:         188:           2:           0:           0:      1.0000:  FALSE
C...n...1...:      0.4848:         189:           2:           1:           4:      1.0000:  FALSE
C...n...2...:      0.2890:         190:           0:           1:           0:      1.0000:  FALSE
C...n...3...:      0.1945:         191:           0:           1:           0:      1.0000:  FALSE
F...(...(...:      0.4041:         192:           6:           5:           3:      0.0046:  TRUE
F...(.......:     -0.2390:         193:           8:           9:           5:      0.0044:  TRUE
F...(...C...:      0.4155:         194:           6:           4:           3:      0.0049:  TRUE
F...(...F...:     -1.2240:         195:           4:           2:           2:      0.0053:  TRUE
F...........:     -0.3788:         196:          10:           9:           6:      0.0034:  TRUE
F...2.......:      0.4493:         197:           0:           1:           2:      1.0000:  FALSE
F...C...(...:      0.3521:         198:           1:           2:           1:      1.0000:  FALSE
F...C.......:      0.3141:         199:           1:           2:           1:      1.0000:  FALSE
F...c...1...:      0.1430:         200:           2:           0:           0:      1.0000:  FALSE
F...c...3...:      0.0514:         201:           1:           0:           0:      1.0000:  FALSE
Br..(.......:      0.1022:         202:           0:           2:           0:      1.0000:  FALSE
Br..........:      0.3481:         203:           1:           5:           2:      1.0000:  FALSE
Br..1.......:      0.0773:         204:           1:           1:           0:      1.0000:  FALSE
Br..2.......:      0.3102:         205:           0:           0:           1:      1.0000:  FALSE
Br..C.......:      0.0762:         206:           0:           1:           0:      1.0000:  FALSE
Br..C...2...:      0.0776:         207:           0:           1:           0:      1.0000:  FALSE
Br..\...C...:      0.1694:         208:           0:           0:           1:      1.0000:  FALSE
Br..c...1...:      0.4714:         209:           0:           1:           0:      1.0000:  FALSE
I...(.......:      0.4429:         210:           0:           1:           0:      1.0000:  FALSE
I...........:      0.3169:         211:           1:           1:           0:      1.0000:  FALSE
I...2.......:      0.2846:         212:           1:           0:           0:      1.0000:  FALSE
Cl..(...(...:      0.4750:         213:           7:           8:           5:      0.0036:  TRUE
Cl..(.......:      0.2129:         214:          34:          33:          36:      0.0006:  TRUE
Cl..(...1...:      1.0809:         215:           4:           1:           5:      0.0088:  TRUE
Cl..(...2...:      0.1307:         216:           2:           2:           6:      1.0000:  FALSE
Cl..(...3...:      0.4786:         217:           2:           2:           6:      1.0000:  FALSE
Cl..(...4...:      0.4472:         218:           1:           0:           2:      1.0000:  FALSE
Cl..(...5...:      0.2847:         219:           0:           0:           1:      1.0000:  FALSE
Cl..(...=...:      2.3005:         220:           3:           0:           2:      1.0000:  FALSE
Cl..(...C...:     -0.2569:         221:          10:          13:          11:      0.0024:  TRUE
Cl..(...F...:      0.2747:         222:           1:           1:           0:      1.0000:  FALSE
Cl..(...Cl..:      0.2275:         223:           3:           8:           6:      1.0000:  FALSE
Cl..........:     -0.2122:         224:          47:          39:          48:      0.0013:  TRUE
Cl../...(...:      0.2576:         225:           0:           0:           2:      1.0000:  FALSE
Cl../.......:      0.0680:         226:           0:           0:           2:      1.0000:  FALSE
Cl../...C...:      0.2100:         227:           0:           0:           1:      1.0000:  FALSE
Cl..1...(...:      1.1095:         228:           3:           1:           0:      1.0000:  FALSE
Cl..1.......:      1.4008:         229:          16:          11:          10:      0.0034:  TRUE
Cl..1...C...:      0.2310:         230:           0:           0:           1:      1.0000:  FALSE
Cl..2.......:      0.4659:         231:           2:           0:           3:      1.0000:  FALSE
Cl..3.......:      0.0450:         232:           0:           1:           0:      1.0000:  FALSE
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Cl..5...3...:      0.2709:         234:           0:           0:           1:      1.0000:  FALSE
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c...4.......:      0.4857:         475:           2:           1:           0:      1.0000:  FALSE
c...4...N...:      0.0808:         476:           0:           1:           0:      1.0000:  FALSE
c...4...c...:      0.1565:         477:           1:           0:           0:      1.0000:  FALSE
c...C...#...:      0.1098:         478:           1:           1:           0:      1.0000:  FALSE
c...C...(...:      0.1476:         479:           2:           1:           3:      1.0000:  FALSE
c...C.......:     -0.1022:         480:          13:           8:           7:      0.0045:  TRUE
c...C...C...:      0.3614:         481:           2:           1:           0:      1.0000:  FALSE
c...C...N...:      0.2663:         482:           0:           1:           0:      1.0000:  FALSE
c...C...O...:      0.3986:         483:           0:           0:           2:      1.0000:  FALSE
c...C...S...:      0.1651:         484:           1:           0:           2:      1.0000:  FALSE
c...F.......:     -0.5659:         485:           3:           0:           0:      1.0000:  FALSE
c...Br......:      0.4450:         486:           0:           1:           0:      1.0000:  FALSE
c...Cl......:      0.4291:         487:          19:          17:          23:      0.0020:  TRUE
c...N...(...:      1.1886:         488:           4:           1:           0:      1.0000:  TRUE
c...N.......:      1.5648:         489:           7:           2:           3:      0.0088:  TRUE
c...N...1...:      0.3222:         490:           1:           0:           0:      1.0000:  FALSE
c...N...=...:      0.0060:         491:           0:           1:           1:      1.0000:  FALSE
c...O...(...:     -1.1792:         492:          11:           8:          11:      0.0020:  TRUE
c...O.......:      0.3737:         493:          16:          16:          18:      0.0010:  TRUE
c...O...2...:      0.1510:         494:           2:           0:           2:      1.0000:  FALSE
c...O...C...:      0.4961:         495:           1:           9:           5:      1.0000:  FALSE
c...S...(...:      0.2485:         496:           0:           1:           0:      1.0000:  FALSE
c...S.......:      0.2467:         497:           1:           4:           3:      1.0000:  FALSE
c...S...C...:      0.2193:         498:           1:           3:           3:      1.0000:  FALSE
c...c...(...:      0.1386:         499:          50:          50:          45:      0.0010:  TRUE
c...c.......:      0.3036:         500:          67:          64:          56:      0.0012:  TRUE
c...c...1...:      0.0397:         501:          50:          53:          48:      0.0010:  TRUE
c...c...2...:      0.4438:         502:          36:          30:          23:      0.0031:  TRUE
c...c...3...:      0.3688:         503:           8:           4:           4:      0.0053:  TRUE
c...c...4...:      0.3028:         504:           1:           0:           0:      1.0000:  FALSE
c...c...c...:      0.0608:         505:          48:          48:          47:      0.0004:  TRUE
c...n...(...:     -0.6147:         506:           4:           6:          12:      0.0082:  TRUE
c...n...1...:     -1.0224:         507:           7:          10:          14:      0.0051:  TRUE
c...n...2...:      0.4759:         508:           2:           3:           6:      1.0000:  FALSE
c...n...3...:      0.3175:         509:           0:           2:           1:      1.0000:  FALSE
c...n...4...:      0.4195:         510:           1:           0:           0:      1.0000:  FALSE
c...n...c...:      0.1366:         511:           9:           6:           9:      0.0026:  TRUE
c...o...(...:      0.3143:         512:           0:           0:           1:      1.0000:  FALSE
c...o...2...:      0.4142:         513:           0:           1:           0:      1.0000:  FALSE
c...s...c...:      0.1658:         514:           1:           0:           0:      1.0000:  FALSE
[xyx10].....:      0.1180:         515:           2:           1:           0:      1.0000:  FALSE
[xyx11].....:      0.1768:         516:           0:           0:           2:      1.0000:  FALSE
[xyx12].....:      0.1167:         517:           0:           0:           1:      1.0000:  FALSE
[xyx0]......:     -0.8505:         518:           7:           5:           5:      0.0024:  TRUE
[xyx1]......:      0.0373:         519:          16:          16:          11:      0.0029:  TRUE
[xyx2]......:      0.4218:         520:          17:          15:          15:      0.0008:  TRUE
[xyx3]......:     -0.1796:         521:          16:          18:          17:      0.0013:  TRUE
[xyx4]......:      0.8222:         522:           5:          14:          10:      0.0073:  TRUE
[xyx5]......:      1.1954:         523:          10:           9:          14:      0.0032:  TRUE
[xyx6]......:     -0.1993:         524:          12:           3:           7:      0.0087:  TRUE
[xyx7]......:      1.8000:         525:           5:           4:           3:      0.0035:  TRUE
[xyx8]......:      0.0860:         526:           2:           1:           3:      1.0000:  FALSE
[xyx9]......:      0.3994:         527:           0:           1:           2:      1.0000:  FALSE
[xyyx0].....:      0.6330:         528:          78:          80:          83:      0.0006:  TRUE
[xyyx1].....:      1.3815:         529:          12:           5:           7:      0.0061:  TRUE
[xyyx2].....:      0.2025:         530:           1:           2:           0:      1.0000:  FALSE
[xyyx3].....:      0.2531:         531:           1:           0:           0:      1.0000:  FALSE
[xyzyx0]....:     -0.1190:         532:          70:          72:          68:      0.0007:  TRUE
[xyzyx1]....:     -0.0504:         533:          20:          12:          15:      0.0034:  TRUE
[xyzyx2]....:      0.4680:         534:           2:           2:           5:      1.0000:  FALSE
[xyzyx3]....:      0.1649:         535:           0:           0:           2:      1.0000:  FALSE
[xyzyx4]....:      0.4671:         536:           0:           1:           0:      1.0000:  FALSE
n...(.......:     -0.0685:         537:           9:           9:          16:      0.0047:  TRUE
n...(...1...:      0.0998:         538:           1:           1:           3:      1.0000:  FALSE
n...(...3...:      0.3019:         539:           1:           0:           0:      1.0000:  FALSE
n...(...C...:      0.5309:         540:           7:           7:          11:      0.0037:  TRUE
n...(...Cl..:      0.3673:         541:           2:           0:           4:      1.0000:  FALSE
n...(...c...:      0.0998:         542:           2:           1:           1:      1.0000:  FALSE
n...(...n...:      0.1671:         543:           0:           1:           0:      1.0000:  FALSE
n...........:      0.0452:         544:          17:          19:          22:      0.0021:  TRUE
n...1...(...:      0.9995:         545:           4:           3:           5:      0.0035:  TRUE
n...1.......:     -0.1878:         546:          10:          13:          14:      0.0025:  TRUE
n...1...C...:      0.1611:         547:           1:           0:           0:      1.0000:  FALSE
n...1...c...:      2.2361:         548:           5:          10:          14:      0.0070:  TRUE
n...1...n...:      0.2191:         549:           1:           1:           0:      1.0000:  FALSE
n...2...(...:      0.0781:         550:           1:           0:           3:      1.0000:  FALSE
n...2.......:     -0.4486:         551:           5:           4:           6:      0.0028:  TRUE
n...2...c...:      0.5901:         552:           4:           3:           6:      0.0050:  TRUE
n...2...n...:      0.2038:         553:           1:           1:           0:      1.0000:  FALSE
n...3.......:      0.2726:         554:           1:           2:           1:      1.0000:  FALSE
n...3...c...:      0.2657:         555:           1:           1:           1:      1.0000:  FALSE
n...3...n...:      0.4014:         556:           0:           1:           0:      1.0000:  FALSE
n...4.......:      0.1887:         557:           1:           0:           0:      1.0000:  FALSE
n...4...c...:      0.1686:         558:           1:           0:           0:      1.0000:  FALSE
n...C...(...:      0.0038:         559:           2:           3:           4:      1.0000:  FALSE
n...C.......:      0.1070:         560:           2:           3:           4:      1.0000:  FALSE
n...c...(...:     -0.1668:         561:           6:           8:          11:      0.0046:  TRUE
n...c.......:      0.2676:         562:          16:          19:          22:      0.0025:  TRUE
n...c...1...:      1.5123:         563:           5:           4:           5:      0.0014:  TRUE
n...c...2...:      0.5808:         564:           5:           6:           5:      0.0018:  TRUE
n...c...3...:      0.3394:         565:           1:           2:           0:      1.0000:  FALSE
n...c...4...:      0.1141:         566:           1:           0:           0:      1.0000:  FALSE
n...c...c...:     -0.9343:         567:           4:           1:           1:      0.0108:  TRUE
n...c...n...:      1.2985:         568:           5:           5:           9:      0.0048:  TRUE
n...n...(...:      0.3592:         569:           1:           0:           0:      1.0000:  FALSE
n...n.......:      0.1190:         570:           1:           0:           0:      1.0000:  FALSE
n...n...3...:      0.2627:         571:           1:           0:           0:      1.0000:  FALSE
n...s...(...:      0.3750:         572:           0:           1:           0:      1.0000:  FALSE
o...(.......:      0.4025:         573:           0:           0:           1:      1.0000:  FALSE
o...(...1...:      0.1401:         574:           0:           0:           1:      1.0000:  FALSE
o...........:      0.4467:         575:           0:           1:           1:      1.0000:  FALSE
o...2.......:      0.1304:         576:           0:           1:           0:      1.0000:  FALSE
o...c.......:      0.2949:         577:           0:           1:           1:      1.0000:  FALSE
o...c...2...:      0.4091:         578:           0:           0:           1:      1.0000:  FALSE
o...c...c...:      0.0924:         579:           0:           1:           0:      1.0000:  FALSE
s...(.......:      0.2278:         580:           0:           1:           0:      1.0000:  FALSE
s...(...C...:      0.2615:         581:           0:           1:           0:      1.0000:  FALSE
s...........:      0.2771:         582:           1:           3:           0:      1.0000:  FALSE
s...1.......:      0.1663:         583:           0:           1:           0:      1.0000:  FALSE
s...2.......:      0.2153:         584:           0:           2:           0:      1.0000:  FALSE
s...2...c...:      0.4234:         585:           0:           1:           0:      1.0000:  FALSE
s...3.......:      0.4713:         586:           0:           1:           0:      1.0000:  FALSE
s...3...c...:      0.0481:         587:           0:           1:           0:      1.0000:  FALSE
s...c...(...:      0.1563:         588:           1:           0:           0:      1.0000:  FALSE
s...c.......:      0.3953:         589:           1:           0:           0:      1.0000:  FALSE
s...c...1...:      0.3063:         590:           1:           0:           0:      1.0000:  FALSE
s...n.......:      0.3456:         591:           0:           1:           0:      1.0000:  FALSE
s...n...1...:      0.2275:         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...
