

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 1
Threshold 1
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...........:     -1.1237:  154:  103:  101:  101
=...........:     -0.4986:  117:   88:   85:   87
1...........:     -0.0044:   58:  103:  101:  101
C...........:     -1.1237:  154:  103:  101:  101
(...........:     -0.4981:   34:  103:  101:  101
=...........:     -0.4986:  117:   88:   85:   87
O...........:     -0.7524:  316:   88:   83:   86
(...........:     -0.4981:   34:  103:  101:  101
C...........:     -1.1237:  154:  103:  101:  101
(...........:     -0.4981:   34:  103:  101:  101
N...........:      1.3710:  269:  100:   98:  100
C...........:     -1.1237:  154:  103:  101:  101
C...........:     -1.1237:  154:  103:  101:  101
C...........:     -1.1237:  154:  103:  101:  101
C...........:     -1.1237:  154:  103:  101:  101
C...........:     -1.1237:  154:  103:  101:  101
C...........:     -1.1237:  154:  103:  101:  101
[...........:     -0.5022:  371:   79:   75:   69
N...........:      1.3710:  269:  100:   98:  100
@@..........:      0.1269:  138:   54:   46:   47
[...........:     -0.5022:  371:   79:   75:   69
(...........:     -0.4981:   34:  103:  101:  101
C...........:     -1.1237:  154:  103:  101:  101
c...........:     -1.0665:  484:  101:   99:   99
2...........:      1.5630:   74:   82:   81:   88
c...........:     -1.0665:  484:  101:   99:   99
c...........:     -1.0665:  484:  101:   99:   99
c...........:     -1.0665:  484:  101:   99:   99
c...........:     -1.0665:  484:  101:   99:   99
c...........:     -1.0665:  484:  101:   99:   99
2...........:      1.5630:   74:   82:   81:   88
O...........:     -0.7524:  316:   88:   83:   86
C...........:     -1.1237:  154:  103:  101:  101
(...........:     -0.4981:   34:  103:  101:  101
C...........:     -1.1237:  154:  103:  101:  101
C...........:     -1.1237:  154:  103:  101:  101
(...........:     -0.4981:   34:  103:  101:  101
=...........:     -0.4986:  117:   88:   85:   87
C...........:     -1.1237:  154:  103:  101:  101
(...........:     -0.4981:   34:  103:  101:  101
Br..........:         0.0:  248:    0:    2:    3
(...........:     -0.4981:   34:  103:  101:  101
C...........:     -1.1237:  154:  103:  101:  101
(...........:     -0.4981:   34:  103:  101:  101
=...........:     -0.4986:  117:   88:   85:   87
O...........:     -0.7524:  316:   88:   83:   86
(...........:     -0.4981:   34:  103:  101:  101
C...........:     -1.1237:  154:  103:  101:  101
=...........:     -0.4986:  117:   88:   85:   87
1...........:     -0.0044:   58:  103:  101:  101
N...........:      1.3710:  269:  100:   98:  100
C...........:     -1.1237:  154:  103:  101:  101
C...........:     -1.1237:  154:  103:  101:  101
C...........:     -1.1237:  154:  103:  101:  101
C...........:     -1.1237:  154:  103:  101:  101
C...........:     -1.1237:  154:  103:  101:  101
C...........:     -1.1237:  154:  103:  101:  101
[...........:     -0.5022:  371:   79:   75:   69
N...........:      1.3710:  269:  100:   98:  100
@@..........:      0.1269:  138:   54:   46:   47
[...........:     -0.5022:  371:   79:   75:   69
(...........:     -0.4981:   34:  103:  101:  101
C...........:     -1.1237:  154:  103:  101:  101
c...........:     -1.0665:  484:  101:   99:   99
1...........:     -0.0044:   58:  103:  101:  101
c...........:     -1.0665:  484:  101:   99:   99
c...........:     -1.0665:  484:  101:   99:   99
c...........:     -1.0665:  484:  101:   99:   99
c...........:     -1.0665:  484:  101:   99:   99
c...........:     -1.0665:  484:  101:   99:   99
1...........:     -0.0044:   58:  103:  101:  101
O...........:     -0.7524:  316:   88:   83:   86
C...........:     -1.1237:  154:  103:  101:  101
(...........:     -0.4981:   34:  103:  101:  101
C...........:     -1.1237:  154:  103:  101:  101
C...........:     -1.1237:  154:  103:  101:  101
Br..C.......:         0.0:  249:    0:    1:    0
C...=.......:     -0.4405:  180:   37:   39:   28
=...1.......:      0.8735:  118:   23:   21:   13
C...1.......:      4.5659:  160:   54:   46:   52
C...(.......:     -0.0012:  146:  102:  100:  100
=...(.......:     -0.9381:  114:   76:   76:   80
O...=.......:      0.5036:  324:   81:   79:   80
O...(.......:      0.9977:  310:   75:   80:   83
C...(.......:     -0.0012:  146:  102:  100:  100
C...(.......:     -0.0012:  146:  102:  100:  100
N...(.......:      0.6266:  263:   80:   81:   83
N...C.......:      2.9977:  286:   70:   68:   64
C...C.......:      1.8149:  189:   94:   92:   92
C...C.......:      1.8149:  189:   94:   92:   92
C...C.......:      1.8149:  189:   94:   92:   92
C...C.......:      1.8149:  189:   94:   92:   92
C...C.......:      1.8149:  189:   94:   92:   92
[...C.......:      0.5016:  408:   71:   68:   64
[...N.......:      2.6245:  421:   45:   54:   43
N...@@......:     -0.5626:  284:   24:   30:   27
[...@@......:     -0.6254:  404:   37:   36:   34
[...(.......:     -0.1284:  356:   70:   66:   56
C...(.......:     -0.0012:  146:  102:  100:  100
c...C.......:      2.1268:  522:   49:   64:   58
c...2.......:      1.7529:  500:   70:   72:   81
c...2.......:      1.7529:  500:   70:   72:   81
c...c.......:     -0.5632:  545:  101:   99:   98
c...c.......:     -0.5632:  545:  101:   99:   98
c...c.......:     -0.5632:  545:  101:   99:   98
c...c.......:     -0.5632:  545:  101:   99:   98
c...2.......:      1.7529:  500:   70:   72:   81
O...2.......:      2.5670:  321:    5:    8:   13
O...C.......:      0.1844:  330:   45:   46:   54
C...(.......:     -0.0012:  146:  102:  100:  100
C...(.......:     -0.0012:  146:  102:  100:  100
C...C.......:      1.8149:  189:   94:   92:   92
C...(.......:     -0.0012:  146:  102:  100:  100
=...(.......:     -0.9381:  114:   76:   76:   80
C...=.......:     -0.4405:  180:   37:   39:   28
C...(.......:     -0.0012:  146:  102:  100:  100
Br..(.......:         0.0:  246:    0:    1:    0
Br..(.......:         0.0:  246:    0:    1:    0
C...(.......:     -0.0012:  146:  102:  100:  100
C...(.......:     -0.0012:  146:  102:  100:  100
=...(.......:     -0.9381:  114:   76:   76:   80
O...=.......:      0.5036:  324:   81:   79:   80
O...(.......:      0.9977:  310:   75:   80:   83
C...(.......:     -0.0012:  146:  102:  100:  100
C...=.......:     -0.4405:  180:   37:   39:   28
=...1.......:      0.8735:  118:   23:   21:   13
N...1.......:      2.1234:  272:    9:    5:    9
N...C.......:      2.9977:  286:   70:   68:   64
C...C.......:      1.8149:  189:   94:   92:   92
C...C.......:      1.8149:  189:   94:   92:   92
C...C.......:      1.8149:  189:   94:   92:   92
C...C.......:      1.8149:  189:   94:   92:   92
C...C.......:      1.8149:  189:   94:   92:   92
[...C.......:      0.5016:  408:   71:   68:   64
[...N.......:      2.6245:  421:   45:   54:   43
N...@@......:     -0.5626:  284:   24:   30:   27
[...@@......:     -0.6254:  404:   37:   36:   34
[...(.......:     -0.1284:  356:   70:   66:   56
C...(.......:     -0.0012:  146:  102:  100:  100
c...C.......:      2.1268:  522:   49:   64:   58
c...1.......:     -0.5021:  489:   93:   94:   92
c...1.......:     -0.5021:  489:   93:   94:   92
c...c.......:     -0.5632:  545:  101:   99:   98
c...c.......:     -0.5632:  545:  101:   99:   98
c...c.......:     -0.5632:  545:  101:   99:   98
c...c.......:     -0.5632:  545:  101:   99:   98
c...1.......:     -0.5021:  489:   93:   94:   92
O...1.......:      2.3142:  319:   27:   37:   32
O...C.......:      0.1844:  330:   45:   46:   54
C...(.......:     -0.0012:  146:  102:  100:  100
C...(.......:     -0.0012:  146:  102:  100:  100
C...C.......:      1.8149:  189:   94:   92:   92
Br..C...=...:         0.0:  250:    0:    1:    0
C...=...1...:      2.0031:  181:   12:    9:    6
C...1...=...:      1.1206:  162:   17:   17:   12
1...C...(...:     -4.5671:   62:   22:   20:   20
C...(...=...:      2.4406:  152:   75:   71:   76
O...=...(...:      3.3093:  323:   67:   65:   72
=...O...(...:      3.6204:  131:   66:   72:   74
O...(...C...:      0.4985:  313:   59:   52:   55
(...C...(...:      1.1292:   36:   78:   79:   69
N...(...C...:     -0.4363:  265:   44:   39:   45
C...N...(...:      4.7528:  198:   50:   60:   51
N...C...C...:      1.5603:  290:   41:   46:   51
C...C...C...:      1.1892:  196:   58:   58:   62
C...C...C...:      1.1892:  196:   58:   58:   62
C...C...C...:      1.1892:  196:   58:   58:   62
C...C...C...:      1.1892:  196:   58:   58:   62
[...C...C...:      2.2546:  413:   38:   40:   45
N...[...C...:      1.7452:  302:   30:   44:   36
[...N...@@..:      0.6220:  423:   24:   30:   27
[...@@..N...:      0.8136:  406:   24:   30:   27
@@..[...(...:      0.0048:  139:   25:   30:   27
[...(...C...:      0.3752:  361:   54:   53:   48
c...C...(...:      7.6273:  521:   41:   51:   43
C...c...2...:      0.1899:  223:   11:   16:   23
c...2...c...:      0.2455:  505:   70:   72:   80
c...c...2...:      1.7483:  547:   56:   67:   70
c...c...c...:     -0.7545:  552:   75:   78:   77
c...c...c...:     -0.7545:  552:   75:   78:   77
c...c...c...:     -0.7545:  552:   75:   78:   77
c...c...2...:      1.7483:  547:   56:   67:   70
c...2...O...:      0.4984:  503:    4:    6:   11
C...O...2...:      1.4405:  207:    3:    5:   10
O...C...(...:      3.4986:  329:   33:   40:   41
C...(...C...:      0.4997:  153:   58:   60:   57
C...C...(...:     -0.9996:  188:   83:   79:   85
C...C...(...:     -0.9996:  188:   83:   79:   85
C...(...=...:      2.4406:  152:   75:   71:   76
C...=...(...:     -1.4404:  179:   21:   17:   17
=...C...(...:      1.3701:  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...(...:      1.1292:   36:   78:   79:   69
C...(...=...:      2.4406:  152:   75:   71:   76
O...=...(...:      3.3093:  323:   67:   65:   72
=...O...(...:      3.6204:  131:   66:   72:   74
O...(...C...:      0.4985:  313:   59:   52:   55
=...C...(...:      1.3701:  124:   18:   16:   11
C...=...1...:      2.0031:  181:   12:    9:    6
N...1...=...:     11.1259:  274:    1:    1:    1
C...N...1...:      3.0626:  200:    8:    3:    6
N...C...C...:      1.5603:  290:   41:   46:   51
C...C...C...:      1.1892:  196:   58:   58:   62
C...C...C...:      1.1892:  196:   58:   58:   62
C...C...C...:      1.1892:  196:   58:   58:   62
C...C...C...:      1.1892:  196:   58:   58:   62
[...C...C...:      2.2546:  413:   38:   40:   45
N...[...C...:      1.7452:  302:   30:   44:   36
[...N...@@..:      0.6220:  423:   24:   30:   27
[...@@..N...:      0.8136:  406:   24:   30:   27
@@..[...(...:      0.0048:  139:   25:   30:   27
[...(...C...:      0.3752:  361:   54:   53:   48
c...C...(...:      7.6273:  521:   41:   51:   43
C...c...1...:      3.6289:  222:   28:   29:   28
c...1...c...:      0.9376:  498:   81:   77:   85
c...c...1...:      1.4397:  546:   86:   84:   86
c...c...c...:     -0.7545:  552:   75:   78:   77
c...c...c...:     -0.7545:  552:   75:   78:   77
c...c...c...:     -0.7545:  552:   75:   78:   77
c...c...1...:      1.4397:  546:   86:   84:   86
c...1...O...:     -2.4418:  495:   20:   26:   21
C...O...1...:      4.0675:  206:   10:   12:    9
O...C...(...:      3.4986:  329:   33:   40:   41
C...(...C...:      0.4997:  153:   58:   60:   57
C...C...(...:     -0.9996:  188:   83:   79:   85
$10111000010:         0.0:   28:    0:    1:    0

DCW=   101.13567
