15031854
 OpenBabel05082101102D

 26 25  0  0  0  0  0  0  0  0999 V2000
    6.3301   -0.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    0.2849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    0.2849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -1.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -1.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976   -1.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947   -1.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766    0.7023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781    1.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607    0.2849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636    0.2849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.7731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2 11  3  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  8  2  0  0  0  0
  5 16  1  0  0  0  0
  6  9  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
15031854

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
143

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAAAAAACAChgAICAAAABACQBCBCAAAAAAAgAAAICAAAAAgAgAAAAQACAAAAQAAIAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[(Z)-hex-3-enoxy]propanenitrile

>  <PUBCHEM_IUPAC_CAS_NAME>
3-[(Z)-hex-3-enoxy]propanenitrile

>  <PUBCHEM_IUPAC_NAME_MARKUP>
3-[(<I>Z</I>)-hex-3-enoxy]propanenitrile

>  <PUBCHEM_IUPAC_NAME>
3-[(Z)-hex-3-enoxy]propanenitrile

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[(Z)-hex-3-enoxy]propanenitrile

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[(Z)-hex-3-enoxy]propionitrile

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H15NO/c1-2-3-4-5-8-11-9-6-7-10/h3-4H,2,5-6,8-9H2,1H3/b4-3-

>  <PUBCHEM_IUPAC_INCHIKEY>
TVSGBEJPUDTIBF-ARJAWSKDSA-N

>  <PUBCHEM_XLOGP3_AA>
1.5

>  <PUBCHEM_EXACT_MASS>
153.115364

>  <PUBCHEM_MOLECULAR_FORMULA>
C9H15NO

>  <PUBCHEM_MOLECULAR_WEIGHT>
153.22

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCC=CCCOCCC#N

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC/C=C\CCOCCC#N

>  <PUBCHEM_CACTVS_TPSA>
33

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
153.115364

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$
