

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 3
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...........:     -0.3149:  154:  103:  101:  101
=...........:     -0.0659:  117:   88:   85:   87
1...........:     -0.9952:   58:  103:  101:  101
C...........:     -0.3149:  154:  103:  101:  101
(...........:     -0.3096:   34:  103:  101:  101
=...........:     -0.0659:  117:   88:   85:   87
O...........:     -0.9370:  316:   88:   83:   86
(...........:     -0.3096:   34:  103:  101:  101
C...........:     -0.3149:  154:  103:  101:  101
(...........:     -0.3096:   34:  103:  101:  101
N...........:      0.7503:  269:  100:   98:  100
C...........:     -0.3149:  154:  103:  101:  101
C...........:     -0.3149:  154:  103:  101:  101
C...........:     -0.3149:  154:  103:  101:  101
C...........:     -0.3149:  154:  103:  101:  101
C...........:     -0.3149:  154:  103:  101:  101
C...........:     -0.3149:  154:  103:  101:  101
[...........:     -0.6901:  371:   79:   75:   69
N...........:      0.7503:  269:  100:   98:  100
@@..........:      0.1296:  138:   54:   46:   47
[...........:     -0.6901:  371:   79:   75:   69
(...........:     -0.3096:   34:  103:  101:  101
C...........:     -0.3149:  154:  103:  101:  101
c...........:     -1.0593:  484:  101:   99:   99
2...........:      0.8110:   74:   82:   81:   88
c...........:     -1.0593:  484:  101:   99:   99
c...........:     -1.0593:  484:  101:   99:   99
c...........:     -1.0593:  484:  101:   99:   99
c...........:     -1.0593:  484:  101:   99:   99
c...........:     -1.0593:  484:  101:   99:   99
2...........:      0.8110:   74:   82:   81:   88
O...........:     -0.9370:  316:   88:   83:   86
C...........:     -0.3149:  154:  103:  101:  101
(...........:     -0.3096:   34:  103:  101:  101
C...........:     -0.3149:  154:  103:  101:  101
C...........:     -0.3149:  154:  103:  101:  101
(...........:     -0.3096:   34:  103:  101:  101
=...........:     -0.0659:  117:   88:   85:   87
C...........:     -0.3149:  154:  103:  101:  101
(...........:     -0.3096:   34:  103:  101:  101
Br..........:         0.0:  248:    0:    2:    3
(...........:     -0.3096:   34:  103:  101:  101
C...........:     -0.3149:  154:  103:  101:  101
(...........:     -0.3096:   34:  103:  101:  101
=...........:     -0.0659:  117:   88:   85:   87
O...........:     -0.9370:  316:   88:   83:   86
(...........:     -0.3096:   34:  103:  101:  101
C...........:     -0.3149:  154:  103:  101:  101
=...........:     -0.0659:  117:   88:   85:   87
1...........:     -0.9952:   58:  103:  101:  101
N...........:      0.7503:  269:  100:   98:  100
C...........:     -0.3149:  154:  103:  101:  101
C...........:     -0.3149:  154:  103:  101:  101
C...........:     -0.3149:  154:  103:  101:  101
C...........:     -0.3149:  154:  103:  101:  101
C...........:     -0.3149:  154:  103:  101:  101
C...........:     -0.3149:  154:  103:  101:  101
[...........:     -0.6901:  371:   79:   75:   69
N...........:      0.7503:  269:  100:   98:  100
@@..........:      0.1296:  138:   54:   46:   47
[...........:     -0.6901:  371:   79:   75:   69
(...........:     -0.3096:   34:  103:  101:  101
C...........:     -0.3149:  154:  103:  101:  101
c...........:     -1.0593:  484:  101:   99:   99
1...........:     -0.9952:   58:  103:  101:  101
c...........:     -1.0593:  484:  101:   99:   99
c...........:     -1.0593:  484:  101:   99:   99
c...........:     -1.0593:  484:  101:   99:   99
c...........:     -1.0593:  484:  101:   99:   99
c...........:     -1.0593:  484:  101:   99:   99
1...........:     -0.9952:   58:  103:  101:  101
O...........:     -0.9370:  316:   88:   83:   86
C...........:     -0.3149:  154:  103:  101:  101
(...........:     -0.3096:   34:  103:  101:  101
C...........:     -0.3149:  154:  103:  101:  101
C...........:     -0.3149:  154:  103:  101:  101
Br..C.......:         0.0:  249:    0:    1:    0
C...=.......:      0.2547:  180:   37:   39:   28
=...1.......:      0.3767:  118:   23:   21:   13
C...1.......:      2.9993:  160:   54:   46:   52
C...(.......:     -0.3728:  146:  102:  100:  100
=...(.......:     -1.2475:  114:   76:   76:   80
O...=.......:      1.3726:  324:   81:   79:   80
O...(.......:      0.4420:  310:   75:   80:   83
C...(.......:     -0.3728:  146:  102:  100:  100
C...(.......:     -0.3728:  146:  102:  100:  100
N...(.......:      2.1882:  263:   80:   81:   83
N...C.......:      1.7512:  286:   70:   68:   64
C...C.......:      0.8731:  189:   94:   92:   92
C...C.......:      0.8731:  189:   94:   92:   92
C...C.......:      0.8731:  189:   94:   92:   92
C...C.......:      0.8731:  189:   94:   92:   92
C...C.......:      0.8731:  189:   94:   92:   92
[...C.......:      0.3086:  408:   71:   68:   64
[...N.......:      2.6235:  421:   45:   54:   43
N...@@......:      0.5580:  284:   24:   30:   27
[...@@......:     -0.1247:  404:   37:   36:   34
[...(.......:     -0.2500:  356:   70:   66:   56
C...(.......:     -0.3728:  146:  102:  100:  100
c...C.......:      0.8774:  522:   49:   64:   58
c...2.......:      1.4993:  500:   70:   72:   81
c...2.......:      1.4993:  500:   70:   72:   81
c...c.......:     -0.5033:  545:  101:   99:   98
c...c.......:     -0.5033:  545:  101:   99:   98
c...c.......:     -0.5033:  545:  101:   99:   98
c...c.......:     -0.5033:  545:  101:   99:   98
c...2.......:      1.4993:  500:   70:   72:   81
O...2.......:      2.3725:  321:    5:    8:   13
O...C.......:      1.8162:  330:   45:   46:   54
C...(.......:     -0.3728:  146:  102:  100:  100
C...(.......:     -0.3728:  146:  102:  100:  100
C...C.......:      0.8731:  189:   94:   92:   92
C...(.......:     -0.3728:  146:  102:  100:  100
=...(.......:     -1.2475:  114:   76:   76:   80
C...=.......:      0.2547:  180:   37:   39:   28
C...(.......:     -0.3728:  146:  102:  100:  100
Br..(.......:         0.0:  246:    0:    1:    0
Br..(.......:         0.0:  246:    0:    1:    0
C...(.......:     -0.3728:  146:  102:  100:  100
C...(.......:     -0.3728:  146:  102:  100:  100
=...(.......:     -1.2475:  114:   76:   76:   80
O...=.......:      1.3726:  324:   81:   79:   80
O...(.......:      0.4420:  310:   75:   80:   83
C...(.......:     -0.3728:  146:  102:  100:  100
C...=.......:      0.2547:  180:   37:   39:   28
=...1.......:      0.3767:  118:   23:   21:   13
N...1.......:      5.1232:  272:    9:    5:    9
N...C.......:      1.7512:  286:   70:   68:   64
C...C.......:      0.8731:  189:   94:   92:   92
C...C.......:      0.8731:  189:   94:   92:   92
C...C.......:      0.8731:  189:   94:   92:   92
C...C.......:      0.8731:  189:   94:   92:   92
C...C.......:      0.8731:  189:   94:   92:   92
[...C.......:      0.3086:  408:   71:   68:   64
[...N.......:      2.6235:  421:   45:   54:   43
N...@@......:      0.5580:  284:   24:   30:   27
[...@@......:     -0.1247:  404:   37:   36:   34
[...(.......:     -0.2500:  356:   70:   66:   56
C...(.......:     -0.3728:  146:  102:  100:  100
c...C.......:      0.8774:  522:   49:   64:   58
c...1.......:     -0.2459:  489:   93:   94:   92
c...1.......:     -0.2459:  489:   93:   94:   92
c...c.......:     -0.5033:  545:  101:   99:   98
c...c.......:     -0.5033:  545:  101:   99:   98
c...c.......:     -0.5033:  545:  101:   99:   98
c...c.......:     -0.5033:  545:  101:   99:   98
c...1.......:     -0.2459:  489:   93:   94:   92
O...1.......:      0.8113:  319:   27:   37:   32
O...C.......:      1.8162:  330:   45:   46:   54
C...(.......:     -0.3728:  146:  102:  100:  100
C...(.......:     -0.3728:  146:  102:  100:  100
C...C.......:      0.8731:  189:   94:   92:   92
Br..C...=...:         0.0:  250:    0:    1:    0
C...=...1...:      3.5652:  181:   12:    9:    6
C...1...=...:      1.0032:  162:   17:   17:   12
1...C...(...:     -3.7497:   62:   22:   20:   20
C...(...=...:     -0.4963:  152:   75:   71:   76
O...=...(...:      2.8761:  323:   67:   65:   72
=...O...(...:      3.1241:  131:   66:   72:   74
O...(...C...:      0.3126:  313:   59:   52:   55
(...C...(...:      0.9329:   36:   78:   79:   69
N...(...C...:      0.0666:  265:   44:   39:   45
C...N...(...:      3.8769:  198:   50:   60:   51
N...C...C...:      1.7537:  290:   41:   46:   51
C...C...C...:      1.0579:  196:   58:   58:   62
C...C...C...:      1.0579:  196:   58:   58:   62
C...C...C...:      1.0579:  196:   58:   58:   62
C...C...C...:      1.0579:  196:   58:   58:   62
[...C...C...:      0.9977:  413:   38:   40:   45
N...[...C...:      5.0611:  302:   30:   44:   36
[...N...@@..:     -0.3090:  423:   24:   30:   27
[...@@..N...:     -0.9981:  406:   24:   30:   27
@@..[...(...:     -0.8143:  139:   25:   30:   27
[...(...C...:      0.4953:  361:   54:   53:   48
c...C...(...:      7.6878:  521:   41:   51:   43
C...c...2...:      0.5602:  223:   11:   16:   23
c...2...c...:      0.8796:  505:   70:   72:   80
c...c...2...:      1.0003:  547:   56:   67:   70
c...c...c...:     -0.7510:  552:   75:   78:   77
c...c...c...:     -0.7510:  552:   75:   78:   77
c...c...c...:     -0.7510:  552:   75:   78:   77
c...c...2...:      1.0003:  547:   56:   67:   70
c...2...O...:      0.6893:  503:    4:    6:   11
C...O...2...:      1.9406:  207:    3:    5:   10
O...C...(...:      2.0031:  329:   33:   40:   41
C...(...C...:      0.0000:  153:   58:   60:   57
C...C...(...:     -0.9341:  188:   83:   79:   85
C...C...(...:     -0.9341:  188:   83:   79:   85
C...(...=...:     -0.4963:  152:   75:   71:   76
C...=...(...:     -1.7529:  179:   21:   17:   17
=...C...(...:      1.3080:  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...(...:      0.9329:   36:   78:   79:   69
C...(...=...:     -0.4963:  152:   75:   71:   76
O...=...(...:      2.8761:  323:   67:   65:   72
=...O...(...:      3.1241:  131:   66:   72:   74
O...(...C...:      0.3126:  313:   59:   52:   55
=...C...(...:      1.3080:  124:   18:   16:   11
C...=...1...:      3.5652:  181:   12:    9:    6
N...1...=...:         0.0:  274:    1:    1:    1
C...N...1...:      3.1228:  200:    8:    3:    6
N...C...C...:      1.7537:  290:   41:   46:   51
C...C...C...:      1.0579:  196:   58:   58:   62
C...C...C...:      1.0579:  196:   58:   58:   62
C...C...C...:      1.0579:  196:   58:   58:   62
C...C...C...:      1.0579:  196:   58:   58:   62
[...C...C...:      0.9977:  413:   38:   40:   45
N...[...C...:      5.0611:  302:   30:   44:   36
[...N...@@..:     -0.3090:  423:   24:   30:   27
[...@@..N...:     -0.9981:  406:   24:   30:   27
@@..[...(...:     -0.8143:  139:   25:   30:   27
[...(...C...:      0.4953:  361:   54:   53:   48
c...C...(...:      7.6878:  521:   41:   51:   43
C...c...1...:      5.3754:  222:   28:   29:   28
c...1...c...:      0.2549:  498:   81:   77:   85
c...c...1...:      0.4412:  546:   86:   84:   86
c...c...c...:     -0.7510:  552:   75:   78:   77
c...c...c...:     -0.7510:  552:   75:   78:   77
c...c...c...:     -0.7510:  552:   75:   78:   77
c...c...1...:      0.4412:  546:   86:   84:   86
c...1...O...:     -2.0639:  495:   20:   26:   21
C...O...1...:      5.6848:  206:   10:   12:    9
O...C...(...:      2.0031:  329:   33:   40:   41
C...(...C...:      0.0000:  153:   58:   60:   57
C...C...(...:     -0.9341:  188:   83:   79:   85
$10111000010:         0.0:   28:    0:    1:    0

DCW=    78.88914
