
 CHEMBL372809

 29 31  0  0  0  0  0  0  0  0999 V2000
   -0.2994    1.3217    0.5266 C   0  0  0  0  0
   -0.9808    0.1110    0.5353 C   0  0  0  0  0
   -0.2645   -1.0447    0.2753 C   0  0  0  0  0
    1.0602   -1.0650    0.0130 N   0  0  0  0  0
    1.7163    0.1244    0.0075 C   0  0  0  0  0
    1.0681    1.3331    0.2597 C   0  0  0  0  0
    3.1522    0.0866   -0.2770 C   0  0  0  0  0
    3.9626    1.1632   -0.2893 N   0  0  0  0  0
    5.1500    0.5867   -0.5976 N   0  0  0  0  0
    5.0911   -0.7514   -0.7659 N   0  0  0  0  0
    3.8240   -1.0777   -0.5629 N   0  0  0  0  0
    6.3501    1.3280   -0.7191 C   0  0  0  0  0
    7.5487    0.6762   -1.0503 C   0  0  0  0  0
    8.7465    1.3915   -1.1400 C   0  0  0  0  0
    8.7144    2.7814   -0.9969 C   0  0  0  0  0
    7.5248    3.4421   -0.6674 C   0  0  0  0  0
    6.3407    2.7149   -0.5179 C   0  0  0  0  0
    7.5209    4.8648   -0.4947 C   0  0  0  0  0
    7.5173    6.0161   -0.3505 N   0  0  0  0  0
    9.9070    0.7601   -1.5971 N   0  0  0  0  0
   -0.8265    2.2506    0.7256 H   0  0  0  0  0
   -2.0450    0.0681    0.7397 H   0  0  0  0  0
   -0.7514   -2.0162    0.2705 H   0  0  0  0  0
    1.6119    2.2728    0.2498 H   0  0  0  0  0
    7.5597   -0.3958   -1.2413 H   0  0  0  0  0
    9.6266    3.3576   -1.1441 H   0  0  0  0  0
    5.4181    3.2360   -0.2631 H   0  0  0  0  0
   10.7722    1.2322   -1.3514 H   0  0  0  0  0
    9.9496   -0.2364   -1.4019 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 21  1  0  0  0
  2  3  1  0  0  0
  2 22  1  0  0  0
  3  4  2  0  0  0
  3 23  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  6 24  1  0  0  0
  7 11  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  2  0  0  0
 12 17  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  2  0  0  0
 14 20  1  0  0  0
 15 16  1  0  0  0
 15 26  1  0  0  0
 16 17  2  0  0  0
 16 18  1  0  0  0
 17 27  1  0  0  0
 18 19  3  0  0  0
 20 28  1  0  0  0
 20 29  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL372809

>  <PubChem CID>
44404843

>  <Formula>
C13H9N7

>  <Molecular Weight>
263.264000

>  <IUPAC Name>
3-amino-5-(5-pyridin-2-yltetrazol-2-yl)benzonitrile

>  <XlogP>
1.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1=CC=NC(=C1)C2=NN(N=N2)C3=CC(=CC(=C3)C#N)N

>  <Isomeric SMILES>
C1=CC=NC(=C1)C2=NN(N=N2)C3=CC(=CC(=C3)C#N)N

>  <InChI Std. ID>
InChI=1S/C13H9N7/c14-8-9-5-10(15)7-11(6-9)20-18-13(17-19-20)12-3-1-2-4-16-12/h1-7H,15H2

>  <InChI Key>
AWXVABIRNCPSRZ-UHFFFAOYSA-N

