
 zaprinast

 33 35  0  0  0  0  0  0  0  0999 V2000
    3.2127   -0.7280    1.0493 C   0  0  0  0  0
    2.5457    0.2272    0.0709 C   0  0  0  0  0
    3.1381    1.6343    0.1243 C   0  0  0  0  0
    4.5116    1.5853   -0.2757 O   0  0  0  0  0
    5.2168    2.7656   -0.3003 C   0  0  0  0  0
    4.6371    4.0099   -0.0040 C   0  0  0  0  0
    5.3921    5.1844   -0.0456 C   0  0  0  0  0
    6.7374    5.1348   -0.3829 C   0  0  0  0  0
    7.3293    3.9084   -0.6800 C   0  0  0  0  0
    6.5866    2.7115   -0.6460 C   0  0  0  0  0
    7.3352    1.4466   -0.9865 C   0  0  0  0  0
    8.6086    1.5065   -1.2636 N   0  0  0  0  0
    9.1872    0.2774   -1.5612 C   0  0  0  0  0
   10.4678    0.1160   -1.8743 N   0  0  0  0  0
   10.5045   -1.2191   -2.0630 N   0  0  0  0  0
    9.3618   -1.9241   -1.8980 N   0  0  0  0  0
    8.5091   -0.9395   -1.5716 C   0  0  0  0  0
    7.1063   -0.9913   -1.2623 C   0  0  0  0  0
    6.4062   -1.9985   -1.2352 O   0  0  0  0  0
    6.6031    0.2641   -0.9853 N   0  0  0  0  0
    2.7128   -1.7012    1.0232 H   0  0  0  0  0
    3.1560   -0.3449    2.0728 H   0  0  0  0  0
    4.2654   -0.8856    0.7989 H   0  0  0  0  0
    1.4746    0.2812    0.2957 H   0  0  0  0  0
    2.6541   -0.1787   -0.9416 H   0  0  0  0  0
    3.0552    2.0268    1.1452 H   0  0  0  0  0
    2.5724    2.2696   -0.5678 H   0  0  0  0  0
    3.5901    4.1088    0.2646 H   0  0  0  0  0
    4.9256    6.1392    0.1859 H   0  0  0  0  0
    7.3294    6.0463   -0.4163 H   0  0  0  0  0
    8.3867    3.8976   -0.9416 H   0  0  0  0  0
   11.3714   -1.6842   -2.3238 H   0  0  0  0  0
    5.6156    0.2935   -0.7604 H   0  0  0  0  0
  1  2  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  2  3  1  0  0  0
  2 24  1  0  0  0
  2 25  1  0  0  0
  3  4  1  0  0  0
  3 26  1  0  0  0
  3 27  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 28  1  0  0  0
  7  8  2  0  0  0
  7 29  1  0  0  0
  8  9  1  0  0  0
  8 30  1  0  0  0
  9 10  2  0  0  0
  9 31  1  0  0  0
 10 11  1  0  0  0
 11 20  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 13 17  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 15 32  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 33  1  0  0  0
M  END

>  <Chemical Name>
zaprinast

>  <PubChem CID>
135399235

>  <Formula>
C13H13N5O2

>  <Molecular Weight>
271.280000

>  <IUPAC Name>
5-(2-propoxyphenyl)-2,6-dihydrotriazolo[4,5-d]pyrimidin-7-one

>  <XlogP>
1.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCOC1=CC=CC=C1C2=NC3=NNN=C3C(=O)N2

>  <Isomeric SMILES>
CCCOC1=CC=CC=C1C2=NC3=NNN=C3C(=O)N2

>  <InChI Std. ID>
InChI=1S/C13H13N5O2/c1-2-7-20-9-6-4-3-5-8(9)11-14-12-10(13(19)15-11)16-18-17-12/h3-6H,2,7H2,1H3,(H2,14,15,16,17,18,19)

>  <InChI Key>
REZGGXNDEMKIQB-UHFFFAOYSA-N

