

This file contains example of DCW-calculation

SMILES:  BrC=1C(=O)C(NCCCCCC[N@@](Cc2ccccc2OC)CC)=C(Br)C(=O)C=1NCCCCCC[N@@](Cc1ccccc1OC)CC
Set (-):   Subtraining +; Calibration -; Test #
Number of structure 1
CAS  315
Number of Monte Carlo optimization probe 2
Threshold 2
SMILES is used in the model

ID is the number of SMILES attribute (SA) in global list of SA
CW(SA) is the correlation weight for SA
NSs is the number of SA in subtraining set
NCs is the number of SA in calibration set
NVs is the number of SA in test set

 Structural :            :     :     :     :    
  attribute :   CW(SA)   : ID  : NSs : NSc : NVs
    (SA)    :            :     :     :     :    

Br..........:         0.0:  248:    0:    2:    3
C...........:      0.8151:  154:  103:  101:  101
=...........:      1.0646:  117:   88:   85:   87
1...........:     -1.8732:   58:  103:  101:  101
C...........:      0.8151:  154:  103:  101:  101
(...........:     -0.3079:   34:  103:  101:  101
=...........:      1.0646:  117:   88:   85:   87
O...........:     -0.7498:  316:   88:   83:   86
(...........:     -0.3079:   34:  103:  101:  101
C...........:      0.8151:  154:  103:  101:  101
(...........:     -0.3079:   34:  103:  101:  101
N...........:      0.1861:  269:  100:   98:  100
C...........:      0.8151:  154:  103:  101:  101
C...........:      0.8151:  154:  103:  101:  101
C...........:      0.8151:  154:  103:  101:  101
C...........:      0.8151:  154:  103:  101:  101
C...........:      0.8151:  154:  103:  101:  101
C...........:      0.8151:  154:  103:  101:  101
[...........:     -0.7470:  371:   79:   75:   69
N...........:      0.1861:  269:  100:   98:  100
@@..........:     -0.4993:  138:   54:   46:   47
[...........:     -0.7470:  371:   79:   75:   69
(...........:     -0.3079:   34:  103:  101:  101
C...........:      0.8151:  154:  103:  101:  101
c...........:     -0.6852:  484:  101:   99:   99
2...........:      1.8753:   74:   82:   81:   88
c...........:     -0.6852:  484:  101:   99:   99
c...........:     -0.6852:  484:  101:   99:   99
c...........:     -0.6852:  484:  101:   99:   99
c...........:     -0.6852:  484:  101:   99:   99
c...........:     -0.6852:  484:  101:   99:   99
2...........:      1.8753:   74:   82:   81:   88
O...........:     -0.7498:  316:   88:   83:   86
C...........:      0.8151:  154:  103:  101:  101
(...........:     -0.3079:   34:  103:  101:  101
C...........:      0.8151:  154:  103:  101:  101
C...........:      0.8151:  154:  103:  101:  101
(...........:     -0.3079:   34:  103:  101:  101
=...........:      1.0646:  117:   88:   85:   87
C...........:      0.8151:  154:  103:  101:  101
(...........:     -0.3079:   34:  103:  101:  101
Br..........:         0.0:  248:    0:    2:    3
(...........:     -0.3079:   34:  103:  101:  101
C...........:      0.8151:  154:  103:  101:  101
(...........:     -0.3079:   34:  103:  101:  101
=...........:      1.0646:  117:   88:   85:   87
O...........:     -0.7498:  316:   88:   83:   86
(...........:     -0.3079:   34:  103:  101:  101
C...........:      0.8151:  154:  103:  101:  101
=...........:      1.0646:  117:   88:   85:   87
1...........:     -1.8732:   58:  103:  101:  101
N...........:      0.1861:  269:  100:   98:  100
C...........:      0.8151:  154:  103:  101:  101
C...........:      0.8151:  154:  103:  101:  101
C...........:      0.8151:  154:  103:  101:  101
C...........:      0.8151:  154:  103:  101:  101
C...........:      0.8151:  154:  103:  101:  101
C...........:      0.8151:  154:  103:  101:  101
[...........:     -0.7470:  371:   79:   75:   69
N...........:      0.1861:  269:  100:   98:  100
@@..........:     -0.4993:  138:   54:   46:   47
[...........:     -0.7470:  371:   79:   75:   69
(...........:     -0.3079:   34:  103:  101:  101
C...........:      0.8151:  154:  103:  101:  101
c...........:     -0.6852:  484:  101:   99:   99
1...........:     -1.8732:   58:  103:  101:  101
c...........:     -0.6852:  484:  101:   99:   99
c...........:     -0.6852:  484:  101:   99:   99
c...........:     -0.6852:  484:  101:   99:   99
c...........:     -0.6852:  484:  101:   99:   99
c...........:     -0.6852:  484:  101:   99:   99
1...........:     -1.8732:   58:  103:  101:  101
O...........:     -0.7498:  316:   88:   83:   86
C...........:      0.8151:  154:  103:  101:  101
(...........:     -0.3079:   34:  103:  101:  101
C...........:      0.8151:  154:  103:  101:  101
C...........:      0.8151:  154:  103:  101:  101
Br..C.......:         0.0:  249:    0:    1:    0
C...=.......:      0.2506:  180:   37:   39:   28
=...1.......:      1.2498:  118:   23:   21:   13
C...1.......:      4.5626:  160:   54:   46:   52
C...(.......:     -0.5033:  146:  102:  100:  100
=...(.......:     -2.3130:  114:   76:   76:   80
O...=.......:      1.3779:  324:   81:   79:   80
O...(.......:      1.5582:  310:   75:   80:   83
C...(.......:     -0.5033:  146:  102:  100:  100
C...(.......:     -0.5033:  146:  102:  100:  100
N...(.......:      2.5610:  263:   80:   81:   83
N...C.......:      2.8121:  286:   70:   68:   64
C...C.......:      0.8077:  189:   94:   92:   92
C...C.......:      0.8077:  189:   94:   92:   92
C...C.......:      0.8077:  189:   94:   92:   92
C...C.......:      0.8077:  189:   94:   92:   92
C...C.......:      0.8077:  189:   94:   92:   92
[...C.......:     -0.5603:  408:   71:   68:   64
[...N.......:      4.2488:  421:   45:   54:   43
N...@@......:     -0.2472:  284:   24:   30:   27
[...@@......:     -0.9356:  404:   37:   36:   34
[...(.......:      0.1203:  356:   70:   66:   56
C...(.......:     -0.5033:  146:  102:  100:  100
c...C.......:      2.9977:  522:   49:   64:   58
c...2.......:      1.5636:  500:   70:   72:   81
c...2.......:      1.5636:  500:   70:   72:   81
c...c.......:     -0.9377:  545:  101:   99:   98
c...c.......:     -0.9377:  545:  101:   99:   98
c...c.......:     -0.9377:  545:  101:   99:   98
c...c.......:     -0.9377:  545:  101:   99:   98
c...2.......:      1.5636:  500:   70:   72:   81
O...2.......:      3.7549:  321:    5:    8:   13
O...C.......:      0.2521:  330:   45:   46:   54
C...(.......:     -0.5033:  146:  102:  100:  100
C...(.......:     -0.5033:  146:  102:  100:  100
C...C.......:      0.8077:  189:   94:   92:   92
C...(.......:     -0.5033:  146:  102:  100:  100
=...(.......:     -2.3130:  114:   76:   76:   80
C...=.......:      0.2506:  180:   37:   39:   28
C...(.......:     -0.5033:  146:  102:  100:  100
Br..(.......:         0.0:  246:    0:    1:    0
Br..(.......:         0.0:  246:    0:    1:    0
C...(.......:     -0.5033:  146:  102:  100:  100
C...(.......:     -0.5033:  146:  102:  100:  100
=...(.......:     -2.3130:  114:   76:   76:   80
O...=.......:      1.3779:  324:   81:   79:   80
O...(.......:      1.5582:  310:   75:   80:   83
C...(.......:     -0.5033:  146:  102:  100:  100
C...=.......:      0.2506:  180:   37:   39:   28
=...1.......:      1.2498:  118:   23:   21:   13
N...1.......:      3.0024:  272:    9:    5:    9
N...C.......:      2.8121:  286:   70:   68:   64
C...C.......:      0.8077:  189:   94:   92:   92
C...C.......:      0.8077:  189:   94:   92:   92
C...C.......:      0.8077:  189:   94:   92:   92
C...C.......:      0.8077:  189:   94:   92:   92
C...C.......:      0.8077:  189:   94:   92:   92
[...C.......:     -0.5603:  408:   71:   68:   64
[...N.......:      4.2488:  421:   45:   54:   43
N...@@......:     -0.2472:  284:   24:   30:   27
[...@@......:     -0.9356:  404:   37:   36:   34
[...(.......:      0.1203:  356:   70:   66:   56
C...(.......:     -0.5033:  146:  102:  100:  100
c...C.......:      2.9977:  522:   49:   64:   58
c...1.......:     -0.4392:  489:   93:   94:   92
c...1.......:     -0.4392:  489:   93:   94:   92
c...c.......:     -0.9377:  545:  101:   99:   98
c...c.......:     -0.9377:  545:  101:   99:   98
c...c.......:     -0.9377:  545:  101:   99:   98
c...c.......:     -0.9377:  545:  101:   99:   98
c...1.......:     -0.4392:  489:   93:   94:   92
O...1.......:     -0.1838:  319:   27:   37:   32
O...C.......:      0.2521:  330:   45:   46:   54
C...(.......:     -0.5033:  146:  102:  100:  100
C...(.......:     -0.5033:  146:  102:  100:  100
C...C.......:      0.8077:  189:   94:   92:   92
Br..C...=...:         0.0:  250:    0:    1:    0
C...=...1...:      3.1290:  181:   12:    9:    6
C...1...=...:      0.3162:  162:   17:   17:   12
1...C...(...:     -5.8755:   62:   22:   20:   20
C...(...=...:      1.1271:  152:   75:   71:   76
O...=...(...:      2.8721:  323:   67:   65:   72
=...O...(...:      3.2476:  131:   66:   72:   74
O...(...C...:     -1.1211:  313:   59:   52:   55
(...C...(...:      0.8156:   36:   78:   79:   69
N...(...C...:     -0.8166:  265:   44:   39:   45
C...N...(...:      4.7480:  198:   50:   60:   51
N...C...C...:      2.1217:  290:   41:   46:   51
C...C...C...:     -0.1264:  196:   58:   58:   62
C...C...C...:     -0.1264:  196:   58:   58:   62
C...C...C...:     -0.1264:  196:   58:   58:   62
C...C...C...:     -0.1264:  196:   58:   58:   62
[...C...C...:      1.5653:  413:   38:   40:   45
N...[...C...:      4.1245:  302:   30:   44:   36
[...N...@@..:      0.6861:  423:   24:   30:   27
[...@@..N...:     -1.1859:  406:   24:   30:   27
@@..[...(...:     -1.8768:  139:   25:   30:   27
[...(...C...:      0.6264:  361:   54:   53:   48
c...C...(...:      8.8112:  521:   41:   51:   43
C...c...2...:      0.3796:  223:   11:   16:   23
c...2...c...:     -0.0598:  505:   70:   72:   80
c...c...2...:      0.0026:  547:   56:   67:   70
c...c...c...:     -0.1848:  552:   75:   78:   77
c...c...c...:     -0.1848:  552:   75:   78:   77
c...c...c...:     -0.1848:  552:   75:   78:   77
c...c...2...:      0.0026:  547:   56:   67:   70
c...2...O...:      4.1908:  503:    4:    6:   11
C...O...2...:      2.1240:  207:    3:    5:   10
O...C...(...:      2.4381:  329:   33:   40:   41
C...(...C...:      0.4963:  153:   58:   60:   57
C...C...(...:     -1.9346:  188:   83:   79:   85
C...C...(...:     -1.9346:  188:   83:   79:   85
C...(...=...:      1.1271:  152:   75:   71:   76
C...=...(...:     -1.2470:  179:   21:   17:   17
=...C...(...:      0.4971:  124:   18:   16:   11
Br..(...C...:         0.0:  247:    0:    1:    0
(...Br..(...:         0.0:   38:    0:    1:    0
Br..(...C...:         0.0:  247:    0:    1:    0
(...C...(...:      0.8156:   36:   78:   79:   69
C...(...=...:      1.1271:  152:   75:   71:   76
O...=...(...:      2.8721:  323:   67:   65:   72
=...O...(...:      3.2476:  131:   66:   72:   74
O...(...C...:     -1.1211:  313:   59:   52:   55
=...C...(...:      0.4971:  124:   18:   16:   11
C...=...1...:      3.1290:  181:   12:    9:    6
N...1...=...:         0.0:  274:    1:    1:    1
C...N...1...:      6.1860:  200:    8:    3:    6
N...C...C...:      2.1217:  290:   41:   46:   51
C...C...C...:     -0.1264:  196:   58:   58:   62
C...C...C...:     -0.1264:  196:   58:   58:   62
C...C...C...:     -0.1264:  196:   58:   58:   62
C...C...C...:     -0.1264:  196:   58:   58:   62
[...C...C...:      1.5653:  413:   38:   40:   45
N...[...C...:      4.1245:  302:   30:   44:   36
[...N...@@..:      0.6861:  423:   24:   30:   27
[...@@..N...:     -1.1859:  406:   24:   30:   27
@@..[...(...:     -1.8768:  139:   25:   30:   27
[...(...C...:      0.6264:  361:   54:   53:   48
c...C...(...:      8.8112:  521:   41:   51:   43
C...c...1...:      5.0028:  222:   28:   29:   28
c...1...c...:     -0.6881:  498:   81:   77:   85
c...c...1...:      1.0016:  546:   86:   84:   86
c...c...c...:     -0.1848:  552:   75:   78:   77
c...c...c...:     -0.1848:  552:   75:   78:   77
c...c...c...:     -0.1848:  552:   75:   78:   77
c...c...1...:      1.0016:  546:   86:   84:   86
c...1...O...:     -2.7531:  495:   20:   26:   21
C...O...1...:      7.6873:  206:   10:   12:    9
O...C...(...:      2.4381:  329:   33:   40:   41
C...(...C...:      0.4963:  153:   58:   60:   57
C...C...(...:     -1.9346:  188:   83:   79:   85
$10111000010:         0.0:   28:    0:    1:    0

DCW=   107.54464
