235974
  -OEChem-05181310252D

 39 39  0     0  0  0  0  0  0999 V2000
    5.4641    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636   -0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607   -0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2382   -0.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6182    1.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    1.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    2.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 15  1  0  0  0  0
  2 16  3  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  2  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 13  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 14  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  2  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 11 28  1  0  0  0  0
 12 16  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 17  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 17 18  2  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
235974

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
275

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6IAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAAAAAADAShmAIyBoAABACQBiBCAAAiCAAgIAAIiAAECIgMpiKEMRqCOCCkwBEIqA+AwOAOIAACAAAIAABAAAQAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-allyloxy-3,5-dipropyl-benzonitrile

> <PUBCHEM_IUPAC_CAS_NAME>
4-prop-2-enoxy-3,5-dipropylbenzonitrile

> <PUBCHEM_IUPAC_NAME>
4-prop-2-enoxy-3,5-dipropylbenzonitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-prop-2-enoxy-3,5-dipropyl-benzenecarbonitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-allyloxy-3,5-dipropyl-benzonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H21NO/c1-4-7-14-10-13(12-17)11-15(8-5-2)16(14)18-9-6-3/h6,10-11H,3-5,7-9H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
DQYKGGDGJPMQRG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.9

> <PUBCHEM_EXACT_MASS>
243.162314

> <PUBCHEM_MOLECULAR_FORMULA>
C16H21NO

> <PUBCHEM_MOLECULAR_WEIGHT>
243.34404

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCC1=CC(=CC(=C1OCC=C)CCC)C#N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCC1=CC(=CC(=C1OCC=C)CCC)C#N

> <PUBCHEM_CACTVS_TPSA>
33

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
243.162314

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <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

> <PUBCHEM_BONDANNOTATIONS>
10  12  8
11  12  8
3  10  8
3  5  8
4  11  8
4  5  8

$$$$