
 PD-168077

 47 49  0  0  0  0  0  0  0  0999 V2000
    4.7483   -1.9780    5.5908 C   0  0  0  0  0
    4.7947   -1.3650    4.2216 C   0  0  0  0  0
    4.6798    0.0211    4.0575 C   0  0  0  0  0
    4.7490    0.5909    2.7868 C   0  0  0  0  0
    4.9320   -0.2214    1.6687 C   0  0  0  0  0
    5.0406   -1.6111    1.8120 C   0  0  0  0  0
    4.9833   -2.1785    3.0922 C   0  0  0  0  0
    5.2259   -2.4228    0.5766 C   0  0  0  0  0
    5.6787   -1.8991   -0.4369 O   0  0  0  0  0
    4.8165   -3.7354    0.6212 N   0  0  0  0  0
    4.8411   -4.5637   -0.5445 C   0  0  0  0  0
    3.6109   -5.3495   -0.5347 N   0  0  0  0  0
    2.3987   -4.5054   -0.7068 C   0  0  0  0  0
    2.2732   -3.8020   -2.0766 C   0  0  0  0  0
    2.3584   -4.7912   -3.1801 N   0  0  0  0  0
    3.5295   -5.6897   -3.0783 C   0  0  0  0  0
    3.6232   -6.3210   -1.6623 C   0  0  0  0  0
    2.1202   -4.1797   -4.4312 C   0  0  0  0  0
    3.1703   -3.7290   -5.2513 C   0  0  0  0  0
    2.9240   -3.0672   -6.4588 C   0  0  0  0  0
    1.6189   -2.8396   -6.8785 C   0  0  0  0  0
    0.5578   -3.2793   -6.0919 C   0  0  0  0  0
    0.7986   -3.9455   -4.8780 C   0  0  0  0  0
   -0.3379   -4.3797   -4.1140 C   0  0  0  0  0
   -1.2872   -4.6922   -3.5193 N   0  0  0  0  0
    4.4802   -1.2377    6.3520 H   0  0  0  0  0
    5.7271   -2.3931    5.8501 H   0  0  0  0  0
    3.9973   -2.7737    5.6244 H   0  0  0  0  0
    4.5415    0.6694    4.9204 H   0  0  0  0  0
    4.6632    1.6681    2.6665 H   0  0  0  0  0
    4.9869    0.2326    0.6810 H   0  0  0  0  0
    5.1075   -3.2485    3.2318 H   0  0  0  0  0
    4.3688   -4.1328    1.4310 H   0  0  0  0  0
    5.7101   -5.2216   -0.4313 H   0  0  0  0  0
    4.9874   -3.9686   -1.4505 H   0  0  0  0  0
    2.3287   -3.7586    0.0926 H   0  0  0  0  0
    1.5223   -5.1531   -0.5664 H   0  0  0  0  0
    1.3082   -3.2818   -2.0968 H   0  0  0  0  0
    3.0543   -3.0397   -2.1868 H   0  0  0  0  0
    3.4362   -6.4974   -3.8145 H   0  0  0  0  0
    4.4640   -5.1573   -3.2845 H   0  0  0  0  0
    2.7755   -7.0059   -1.5268 H   0  0  0  0  0
    4.5214   -6.9482   -1.6013 H   0  0  0  0  0
    4.2068   -3.8513   -4.9515 H   0  0  0  0  0
    3.7583   -2.7178   -7.0627 H   0  0  0  0  0
    1.4282   -2.3177   -7.8129 H   0  0  0  0  0
   -0.4626   -3.0987   -6.4252 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 29  1  0  0  0
  4  5  2  0  0  0
  4 30  1  0  0  0
  5  6  1  0  0  0
  5 31  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  7 32  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  1  0  0  0
 10 33  1  0  0  0
 11 12  1  0  0  0
 11 34  1  0  0  0
 11 35  1  0  0  0
 12 17  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 36  1  0  0  0
 13 37  1  0  0  0
 14 15  1  0  0  0
 14 38  1  0  0  0
 14 39  1  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 16 17  1  0  0  0
 16 40  1  0  0  0
 16 41  1  0  0  0
 17 42  1  0  0  0
 17 43  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 44  1  0  0  0
 20 21  2  0  0  0
 20 45  1  0  0  0
 21 22  1  0  0  0
 21 46  1  0  0  0
 22 23  2  0  0  0
 22 47  1  0  0  0
 23 24  1  0  0  0
 24 25  3  0  0  0
M  END

>  <Chemical Name>
PD-168077

>  <PubChem CID>
3645619

>  <Formula>
C20H22N4O

>  <Molecular Weight>
334.423000

>  <IUPAC Name>
N-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-3-methylbenzamide

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=CC=CC(=C1)C(=O)NCN2CCN(CC2)C3=CC=CC=C3C#N

>  <Isomeric SMILES>
CC1=CC=CC(=C1)C(=O)NCN2CCN(CC2)C3=CC=CC=C3C#N

>  <InChI Std. ID>
InChI=1S/C20H22N4O/c1-16-5-4-7-17(13-16)20(25)22-15-23-9-11-24(12-10-23)19-8-3-2-6-18(19)14-21/h2-8,13H,9-12,15H2,1H3,(H,22,25)

>  <InChI Key>
DNULYRGWTFLJQL-UHFFFAOYSA-N

