

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 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...........:     -0.3724:  154:  103:  101:  101
=...........:      0.3087:  117:   88:   85:   87
1...........:     -0.9353:   58:  103:  101:  101
C...........:     -0.3724:  154:  103:  101:  101
(...........:     -0.4965:   34:  103:  101:  101
=...........:      0.3087:  117:   88:   85:   87
O...........:     -1.0630:  316:   88:   83:   86
(...........:     -0.4965:   34:  103:  101:  101
C...........:     -0.3724:  154:  103:  101:  101
(...........:     -0.4965:   34:  103:  101:  101
N...........:      0.7530:  269:  100:   98:  100
C...........:     -0.3724:  154:  103:  101:  101
C...........:     -0.3724:  154:  103:  101:  101
C...........:     -0.3724:  154:  103:  101:  101
C...........:     -0.3724:  154:  103:  101:  101
C...........:     -0.3724:  154:  103:  101:  101
C...........:     -0.3724:  154:  103:  101:  101
[...........:     -0.3152:  371:   79:   75:   69
N...........:      0.7530:  269:  100:   98:  100
@@..........:     -0.0605:  138:   54:   46:   47
[...........:     -0.3152:  371:   79:   75:   69
(...........:     -0.4965:   34:  103:  101:  101
C...........:     -0.3724:  154:  103:  101:  101
c...........:     -0.7544:  484:  101:   99:   99
2...........:      0.3086:   74:   82:   81:   88
c...........:     -0.7544:  484:  101:   99:   99
c...........:     -0.7544:  484:  101:   99:   99
c...........:     -0.7544:  484:  101:   99:   99
c...........:     -0.7544:  484:  101:   99:   99
c...........:     -0.7544:  484:  101:   99:   99
2...........:      0.3086:   74:   82:   81:   88
O...........:     -1.0630:  316:   88:   83:   86
C...........:     -0.3724:  154:  103:  101:  101
(...........:     -0.4965:   34:  103:  101:  101
C...........:     -0.3724:  154:  103:  101:  101
C...........:     -0.3724:  154:  103:  101:  101
(...........:     -0.4965:   34:  103:  101:  101
=...........:      0.3087:  117:   88:   85:   87
C...........:     -0.3724:  154:  103:  101:  101
(...........:     -0.4965:   34:  103:  101:  101
Br..........:         0.0:  248:    0:    2:    3
(...........:     -0.4965:   34:  103:  101:  101
C...........:     -0.3724:  154:  103:  101:  101
(...........:     -0.4965:   34:  103:  101:  101
=...........:      0.3087:  117:   88:   85:   87
O...........:     -1.0630:  316:   88:   83:   86
(...........:     -0.4965:   34:  103:  101:  101
C...........:     -0.3724:  154:  103:  101:  101
=...........:      0.3087:  117:   88:   85:   87
1...........:     -0.9353:   58:  103:  101:  101
N...........:      0.7530:  269:  100:   98:  100
C...........:     -0.3724:  154:  103:  101:  101
C...........:     -0.3724:  154:  103:  101:  101
C...........:     -0.3724:  154:  103:  101:  101
C...........:     -0.3724:  154:  103:  101:  101
C...........:     -0.3724:  154:  103:  101:  101
C...........:     -0.3724:  154:  103:  101:  101
[...........:     -0.3152:  371:   79:   75:   69
N...........:      0.7530:  269:  100:   98:  100
@@..........:     -0.0605:  138:   54:   46:   47
[...........:     -0.3152:  371:   79:   75:   69
(...........:     -0.4965:   34:  103:  101:  101
C...........:     -0.3724:  154:  103:  101:  101
c...........:     -0.7544:  484:  101:   99:   99
1...........:     -0.9353:   58:  103:  101:  101
c...........:     -0.7544:  484:  101:   99:   99
c...........:     -0.7544:  484:  101:   99:   99
c...........:     -0.7544:  484:  101:   99:   99
c...........:     -0.7544:  484:  101:   99:   99
c...........:     -0.7544:  484:  101:   99:   99
1...........:     -0.9353:   58:  103:  101:  101
O...........:     -1.0630:  316:   88:   83:   86
C...........:     -0.3724:  154:  103:  101:  101
(...........:     -0.4965:   34:  103:  101:  101
C...........:     -0.3724:  154:  103:  101:  101
C...........:     -0.3724:  154:  103:  101:  101
Br..C.......:         0.0:  249:    0:    1:    0
C...=.......:     -0.0630:  180:   37:   39:   28
=...1.......:      2.3765:  118:   23:   21:   13
C...1.......:      2.6201:  160:   54:   46:   52
C...(.......:     -0.2502:  146:  102:  100:  100
=...(.......:     -1.8131:  114:   76:   76:   80
O...=.......:      1.1923:  324:   81:   79:   80
O...(.......:      0.2506:  310:   75:   80:   83
C...(.......:     -0.2502:  146:  102:  100:  100
C...(.......:     -0.2502:  146:  102:  100:  100
N...(.......:      1.5653:  263:   80:   81:   83
N...C.......:      2.6835:  286:   70:   68:   64
C...C.......:      1.5593:  189:   94:   92:   92
C...C.......:      1.5593:  189:   94:   92:   92
C...C.......:      1.5593:  189:   94:   92:   92
C...C.......:      1.5593:  189:   94:   92:   92
C...C.......:      1.5593:  189:   94:   92:   92
[...C.......:     -0.5616:  408:   71:   68:   64
[...N.......:      1.9996:  421:   45:   54:   43
N...@@......:     -1.3745:  284:   24:   30:   27
[...@@......:      0.1905:  404:   37:   36:   34
[...(.......:      0.3796:  356:   70:   66:   56
C...(.......:     -0.2502:  146:  102:  100:  100
c...C.......:     -0.2543:  522:   49:   64:   58
c...2.......:      1.5654:  500:   70:   72:   81
c...2.......:      1.5654:  500:   70:   72:   81
c...c.......:     -0.9368:  545:  101:   99:   98
c...c.......:     -0.9368:  545:  101:   99:   98
c...c.......:     -0.9368:  545:  101:   99:   98
c...c.......:     -0.9368:  545:  101:   99:   98
c...2.......:      1.5654:  500:   70:   72:   81
O...2.......:      3.7528:  321:    5:    8:   13
O...C.......:      1.8113:  330:   45:   46:   54
C...(.......:     -0.2502:  146:  102:  100:  100
C...(.......:     -0.2502:  146:  102:  100:  100
C...C.......:      1.5593:  189:   94:   92:   92
C...(.......:     -0.2502:  146:  102:  100:  100
=...(.......:     -1.8131:  114:   76:   76:   80
C...=.......:     -0.0630:  180:   37:   39:   28
C...(.......:     -0.2502:  146:  102:  100:  100
Br..(.......:         0.0:  246:    0:    1:    0
Br..(.......:         0.0:  246:    0:    1:    0
C...(.......:     -0.2502:  146:  102:  100:  100
C...(.......:     -0.2502:  146:  102:  100:  100
=...(.......:     -1.8131:  114:   76:   76:   80
O...=.......:      1.1923:  324:   81:   79:   80
O...(.......:      0.2506:  310:   75:   80:   83
C...(.......:     -0.2502:  146:  102:  100:  100
C...=.......:     -0.0630:  180:   37:   39:   28
=...1.......:      2.3765:  118:   23:   21:   13
N...1.......:      4.4364:  272:    9:    5:    9
N...C.......:      2.6835:  286:   70:   68:   64
C...C.......:      1.5593:  189:   94:   92:   92
C...C.......:      1.5593:  189:   94:   92:   92
C...C.......:      1.5593:  189:   94:   92:   92
C...C.......:      1.5593:  189:   94:   92:   92
C...C.......:      1.5593:  189:   94:   92:   92
[...C.......:     -0.5616:  408:   71:   68:   64
[...N.......:      1.9996:  421:   45:   54:   43
N...@@......:     -1.3745:  284:   24:   30:   27
[...@@......:      0.1905:  404:   37:   36:   34
[...(.......:      0.3796:  356:   70:   66:   56
C...(.......:     -0.2502:  146:  102:  100:  100
c...C.......:     -0.2543:  522:   49:   64:   58
c...1.......:      0.3717:  489:   93:   94:   92
c...1.......:      0.3717:  489:   93:   94:   92
c...c.......:     -0.9368:  545:  101:   99:   98
c...c.......:     -0.9368:  545:  101:   99:   98
c...c.......:     -0.9368:  545:  101:   99:   98
c...c.......:     -0.9368:  545:  101:   99:   98
c...1.......:      0.3717:  489:   93:   94:   92
O...1.......:      0.4977:  319:   27:   37:   32
O...C.......:      1.8113:  330:   45:   46:   54
C...(.......:     -0.2502:  146:  102:  100:  100
C...(.......:     -0.2502:  146:  102:  100:  100
C...C.......:      1.5593:  189:   94:   92:   92
Br..C...=...:         0.0:  250:    0:    1:    0
C...=...1...:      1.7486:  181:   12:    9:    6
C...1...=...:      0.1214:  162:   17:   17:   12
1...C...(...:     -3.0031:   62:   22:   20:   20
C...(...=...:      0.8117:  152:   75:   71:   76
O...=...(...:      2.9331:  323:   67:   65:   72
=...O...(...:      2.6213:  131:   66:   72:   74
O...(...C...:     -0.3103:  313:   59:   52:   55
(...C...(...:      1.2522:   36:   78:   79:   69
N...(...C...:     -0.2534:  265:   44:   39:   45
C...N...(...:      5.5580:  198:   50:   60:   51
N...C...C...:      2.4952:  290:   41:   46:   51
C...C...C...:      0.0666:  196:   58:   58:   62
C...C...C...:      0.0666:  196:   58:   58:   62
C...C...C...:      0.0666:  196:   58:   58:   62
C...C...C...:      0.0666:  196:   58:   58:   62
[...C...C...:      1.9335:  413:   38:   40:   45
N...[...C...:      4.1255:  302:   30:   44:   36
[...N...@@..:      0.5648:  423:   24:   30:   27
[...@@..N...:      0.4390:  406:   24:   30:   27
@@..[...(...:     -0.2545:  139:   25:   30:   27
[...(...C...:      0.3173:  361:   54:   53:   48
c...C...(...:      7.8108:  521:   41:   51:   43
C...c...2...:      0.3087:  223:   11:   16:   23
c...2...c...:      0.3747:  505:   70:   72:   80
c...c...2...:      1.3080:  547:   56:   67:   70
c...c...c...:     -0.9970:  552:   75:   78:   77
c...c...c...:     -0.9970:  552:   75:   78:   77
c...c...c...:     -0.9970:  552:   75:   78:   77
c...c...2...:      1.3080:  547:   56:   67:   70
c...2...O...:      2.1892:  503:    4:    6:   11
C...O...2...:      1.9333:  207:    3:    5:   10
O...C...(...:      1.9328:  329:   33:   40:   41
C...(...C...:     -0.0666:  153:   58:   60:   57
C...C...(...:     -1.3128:  188:   83:   79:   85
C...C...(...:     -1.3128:  188:   83:   79:   85
C...(...=...:      0.8117:  152:   75:   71:   76
C...=...(...:     -0.1200:  179:   21:   17:   17
=...C...(...:      0.9997:  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...(...:      1.2522:   36:   78:   79:   69
C...(...=...:      0.8117:  152:   75:   71:   76
O...=...(...:      2.9331:  323:   67:   65:   72
=...O...(...:      2.6213:  131:   66:   72:   74
O...(...C...:     -0.3103:  313:   59:   52:   55
=...C...(...:      0.9997:  124:   18:   16:   11
C...=...1...:      1.7486:  181:   12:    9:    6
N...1...=...:         0.0:  274:    1:    1:    1
C...N...1...:      5.8087:  200:    8:    3:    6
N...C...C...:      2.4952:  290:   41:   46:   51
C...C...C...:      0.0666:  196:   58:   58:   62
C...C...C...:      0.0666:  196:   58:   58:   62
C...C...C...:      0.0666:  196:   58:   58:   62
C...C...C...:      0.0666:  196:   58:   58:   62
[...C...C...:      1.9335:  413:   38:   40:   45
N...[...C...:      4.1255:  302:   30:   44:   36
[...N...@@..:      0.5648:  423:   24:   30:   27
[...@@..N...:      0.4390:  406:   24:   30:   27
@@..[...(...:     -0.2545:  139:   25:   30:   27
[...(...C...:      0.3173:  361:   54:   53:   48
c...C...(...:      7.8108:  521:   41:   51:   43
C...c...1...:      4.9997:  222:   28:   29:   28
c...1...c...:      0.1906:  498:   81:   77:   85
c...c...1...:      0.5611:  546:   86:   84:   86
c...c...c...:     -0.9970:  552:   75:   78:   77
c...c...c...:     -0.9970:  552:   75:   78:   77
c...c...c...:     -0.9970:  552:   75:   78:   77
c...c...1...:      0.5611:  546:   86:   84:   86
c...1...O...:     -3.2458:  495:   20:   26:   21
C...O...1...:      6.5671:  206:   10:   12:    9
O...C...(...:      1.9328:  329:   33:   40:   41
C...(...C...:     -0.0666:  153:   58:   60:   57
C...C...(...:     -1.3128:  188:   83:   79:   85
$10111000010:         0.0:   28:    0:    1:    0

DCW=    84.56153
