
 Azapetine

 35 37  0  0  0  0  0  0  0  0999 V2000
    1.6600    1.0085   -2.0838 C   0  0  0  0  0
    2.5663    1.5419   -1.2533 C   0  0  0  0  0
    3.0484    0.8916    0.0125 C   0  0  0  0  0
    4.5109    0.7580    0.0479 N   0  0  0  0  0
    5.0079   -0.2309   -0.9278 C   0  0  0  0  0
    4.8892   -1.6833   -0.5038 C   0  0  0  0  0
    3.9456   -2.5172   -1.1259 C   0  0  0  0  0
    3.8257   -3.8528   -0.7481 C   0  0  0  0  0
    4.6412   -4.3659    0.2559 C   0  0  0  0  0
    5.5823   -3.5452    0.8824 C   0  0  0  0  0
    5.7288   -2.1964    0.5156 C   0  0  0  0  0
    6.7158   -1.3209    1.1891 C   0  0  0  0  0
    8.0402   -1.7485    1.3900 C   0  0  0  0  0
    8.9912   -0.9057    1.9692 C   0  0  0  0  0
    8.6384    0.3847    2.3519 C   0  0  0  0  0
    7.3322    0.8334    2.1651 C   0  0  0  0  0
    6.3638   -0.0087    1.5942 C   0  0  0  0  0
    4.9346    0.4781    1.4344 C   0  0  0  0  0
    1.3541    1.5358   -2.9821 H   0  0  0  0  0
    1.2099    0.0399   -1.8900 H   0  0  0  0  0
    2.9903    2.5163   -1.4851 H   0  0  0  0  0
    2.5526   -0.0732    0.1788 H   0  0  0  0  0
    2.7246    1.5504    0.8297 H   0  0  0  0  0
    4.5316   -0.0909   -1.9064 H   0  0  0  0  0
    6.0641   -0.0162   -1.1436 H   0  0  0  0  0
    3.3020   -2.1253   -1.9105 H   0  0  0  0  0
    3.0941   -4.4920   -1.2357 H   0  0  0  0  0
    4.5428   -5.4054    0.5575 H   0  0  0  0  0
    6.1941   -3.9656    1.6778 H   0  0  0  0  0
    8.3496   -2.7409    1.0691 H   0  0  0  0  0
   10.0114   -1.2543    2.1073 H   0  0  0  0  0
    9.3816    1.0438    2.7928 H   0  0  0  0  0
    7.0704    1.8454    2.4656 H   0  0  0  0  0
    4.2749   -0.2577    1.9174 H   0  0  0  0  0
    4.8096    1.3998    2.0186 H   0  0  0  0  0
  1  2  2  0  0  0
  1 19  1  0  0  0
  1 20  1  0  0  0
  2  3  1  0  0  0
  2 21  1  0  0  0
  3  4  1  0  0  0
  3 22  1  0  0  0
  3 23  1  0  0  0
  4  5  1  0  0  0
  4 18  1  0  0  0
  5  6  1  0  0  0
  5 24  1  0  0  0
  5 25  1  0  0  0
  6 11  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  7 26  1  0  0  0
  8  9  2  0  0  0
  8 27  1  0  0  0
  9 10  1  0  0  0
  9 28  1  0  0  0
 10 11  2  0  0  0
 10 29  1  0  0  0
 11 12  1  0  0  0
 12 17  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 13 30  1  0  0  0
 14 15  2  0  0  0
 14 31  1  0  0  0
 15 16  1  0  0  0
 15 32  1  0  0  0
 16 17  2  0  0  0
 16 33  1  0  0  0
 17 18  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
M  END

>  <Chemical Name>
Azapetine

>  <PubChem CID>
8966

>  <Formula>
C17H17N

>  <Molecular Weight>
235.330000

>  <IUPAC Name>
6-prop-2-enyl-5,7-dihydrobenzo[d][2]benzazepine

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
1

>  <Canonical SMILES>
C=CCN1CC2=CC=CC=C2C3=CC=CC=C3C1

>  <Isomeric SMILES>
C=CCN1CC2=CC=CC=C2C3=CC=CC=C3C1

>  <InChI Std. ID>
InChI=1S/C17H17N/c1-2-11-18-12-14-7-3-5-9-16(14)17-10-6-4-8-15(17)13-18/h2-10H,1,11-13H2

>  <InChI Key>
NYGHGTMKALXFIA-UHFFFAOYSA-N

