Attention! Some SMILES are containing dot (i.e. "."); Dots are replaced by "^"

This file contains example of DCW-calculation

SMILES:  Cl^O=C(O)C2=CN(c1nc(c(F)cc1C2=O)N3CCC(N)C3)c4ccc(F)cc4
Set (#):   Subtraining +; Calibration -; Test #
Number of structure 1
CAS  2
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
NT is the number of SA in training set
NiT is the number of SA in invisible training set
NC is the number of SA in calibration set

 Structural :            :     :     :     :    
  attribute :   CW(SA)   : ID  : NT  : NiT : NC 
    (SA)    :            :     :     :     :    

Cl..........:      4.0668:   55:   34:   26:   14
^...........:     -3.0006:   94:   34:   26:   14
O...........:     -0.0045:   70:   39:   27:   17
=...........:     -0.5007:   26:   39:   27:   17
C...........:     -0.3164:   33:   39:   27:   17
(...........:      0.1914:   10:   39:   27:   17
O...........:     -0.0045:   70:   39:   27:   17
(...........:      0.1914:   10:   39:   27:   17
C...........:     -0.3164:   33:   39:   27:   17
2...........:      8.9954:   17:   39:   27:   17
=...........:     -0.5007:   26:   39:   27:   17
C...........:     -0.3164:   33:   39:   27:   17
N...........:     -1.4388:   60:   39:   27:   17
(...........:      0.1914:   10:   39:   27:   17
c...........:     -0.6867:  102:   39:   27:   17
1...........:      4.1201:   15:   39:   27:   17
n...........:     -1.6209:  112:   39:   27:   17
c...........:     -0.6867:  102:   39:   27:   17
(...........:      0.1914:   10:   39:   27:   17
c...........:     -0.6867:  102:   39:   27:   17
(...........:      0.1914:   10:   39:   27:   17
F...........:     -0.1261:   45:   30:   15:    8
(...........:      0.1914:   10:   39:   27:   17
c...........:     -0.6867:  102:   39:   27:   17
c...........:     -0.6867:  102:   39:   27:   17
1...........:      4.1201:   15:   39:   27:   17
C...........:     -0.3164:   33:   39:   27:   17
2...........:      8.9954:   17:   39:   27:   17
=...........:     -0.5007:   26:   39:   27:   17
O...........:     -0.0045:   70:   39:   27:   17
(...........:      0.1914:   10:   39:   27:   17
N...........:     -1.4388:   60:   39:   27:   17
3...........:      7.3752:   20:   39:   27:   17
C...........:     -0.3164:   33:   39:   27:   17
C...........:     -0.3164:   33:   39:   27:   17
C...........:     -0.3164:   33:   39:   27:   17
(...........:      0.1914:   10:   39:   27:   17
N...........:     -1.4388:   60:   39:   27:   17
(...........:      0.1914:   10:   39:   27:   17
C...........:     -0.3164:   33:   39:   27:   17
3...........:      7.3752:   20:   39:   27:   17
(...........:      0.1914:   10:   39:   27:   17
c...........:     -0.6867:  102:   39:   27:   17
4...........:      0.9975:   23:   36:   27:   16
c...........:     -0.6867:  102:   39:   27:   17
c...........:     -0.6867:  102:   39:   27:   17
c...........:     -0.6867:  102:   39:   27:   17
(...........:      0.1914:   10:   39:   27:   17
F...........:     -0.1261:   45:   30:   15:    8
(...........:      0.1914:   10:   39:   27:   17
c...........:     -0.6867:  102:   39:   27:   17
c...........:     -0.6867:  102:   39:   27:   17
4...........:      0.9975:   23:   36:   27:   16
^...Cl......:     -1.7523:   97:   34:   26:   14
^...O.......:      3.1843:   99:   11:    2:    6
O...=.......:     -1.1879:   73:   39:   27:   17
C...=.......:      1.8719:   40:   39:   27:   17
C...(.......:      0.3730:   32:   39:   27:   17
O...(.......:     -0.6858:   68:   39:   27:   17
O...(.......:     -0.6858:   68:   39:   27:   17
C...(.......:      0.3730:   32:   39:   27:   17
C...2.......:     -0.1836:   36:   12:    3:    6
=...2.......:      0.8762:   27:    6:    0:    5
C...=.......:      1.8719:   40:   39:   27:   17
N...C.......:     -0.3789:   67:   37:   27:   16
N...(.......:      1.9963:   58:   39:   27:   17
c...(.......:      0.1852:  101:   39:   27:   17
c...1.......:     -0.5651:  103:   11:    4:    8
n...1.......:      0.6223:  113:    9:    3:    6
n...c.......:      2.3102:  119:   39:   27:   17
c...(.......:      0.1852:  101:   39:   27:   17
c...(.......:      0.1852:  101:   39:   27:   17
c...(.......:      0.1852:  101:   39:   27:   17
F...(.......:     -0.0584:   44:   30:   15:    8
F...(.......:     -0.0584:   44:   30:   15:    8
c...(.......:      0.1852:  101:   39:   27:   17
c...c.......:      0.3723:  110:   39:   27:   17
c...1.......:     -0.5651:  103:   11:    4:    8
C...1.......:      1.6907:   35:   29:   23:   12
C...2.......:     -0.1836:   36:   12:    3:    6
=...2.......:      0.8762:   27:    6:    0:    5
O...=.......:     -1.1879:   73:   39:   27:   17
O...(.......:     -0.6858:   68:   39:   27:   17
N...(.......:      1.9963:   58:   39:   27:   17
N...3.......:      0.0639:   63:   21:   13:    8
C...3.......:     -0.3722:   37:    9:    3:    6
C...C.......:      2.4984:   43:   31:   16:   13
C...C.......:      2.4984:   43:   31:   16:   13
C...(.......:      0.3730:   32:   39:   27:   17
N...(.......:      1.9963:   58:   39:   27:   17
N...(.......:      1.9963:   58:   39:   27:   17
C...(.......:      0.3730:   32:   39:   27:   17
C...3.......:     -0.3722:   37:    9:    3:    6
3...(.......:      3.0621:   19:    8:   11:    6
c...(.......:      0.1852:  101:   39:   27:   17
c...4.......:      1.8748:  106:   31:   25:   15
c...4.......:      1.8748:  106:   31:   25:   15
c...c.......:      0.3723:  110:   39:   27:   17
c...c.......:      0.3723:  110:   39:   27:   17
c...(.......:      0.1852:  101:   39:   27:   17
F...(.......:     -0.0584:   44:   30:   15:    8
F...(.......:     -0.0584:   44:   30:   15:    8
c...(.......:      0.1852:  101:   39:   27:   17
c...c.......:      0.3723:  110:   39:   27:   17
c...4.......:      1.8748:  106:   31:   25:   15
$10011001100:      0.1837:    3:   18:    8:    5

DCW=    59.19233
