62490
 OpenBabel05082101102D

 32 33  0  0  1  0  0  0  0  0999 V2000
    5.5116    1.4921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.8988    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.7026    2.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6808    3.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    2.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6305    1.2796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6378    3.5099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0826    2.8933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    1.9814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    1.2911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2472    3.3534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4892    3.6909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5956    1.7744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6823    2.5996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -0.1838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    0.5064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    0.4814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -0.2089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.2912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.2912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.9112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.9112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.7212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 15  1  0  0  0  0
  3  5  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  7  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  2  0  0  0  0
 11 29  1  0  0  0  0
 12 14  2  0  0  0  0
 12 30  1  0  0  0  0
 13 14  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
62490

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
149

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAASAAAAAwAAAAAAAAAAABAAAAGgAAAAAADBSgmAIwAIAABACAAiBCAAACAAAgAAAIiAAAAIgIICKAERCCIAAkgAAIiAeAwPAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(3-phenylpropyl)tetrahydrofuran

>  <PUBCHEM_IUPAC_CAS_NAME>
2-(3-phenylpropyl)oxolane

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-(3-phenylpropyl)oxolane

>  <PUBCHEM_IUPAC_NAME>
2-(3-phenylpropyl)oxolane

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(3-phenylpropyl)oxolane

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(3-phenylpropyl)tetrahydrofuran

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H18O/c1-2-6-12(7-3-1)8-4-9-13-10-5-11-14-13/h1-3,6-7,13H,4-5,8-11H2

>  <PUBCHEM_IUPAC_INCHIKEY>
PBXKRPSGIACPQF-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
3.3

>  <PUBCHEM_EXACT_MASS>
190.135765

>  <PUBCHEM_MOLECULAR_FORMULA>
C13H18O

>  <PUBCHEM_MOLECULAR_WEIGHT>
190.28

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC(OC1)CCCC2=CC=CC=C2

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC(OC1)CCCC2=CC=CC=C2

>  <PUBCHEM_CACTVS_TPSA>
9.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
190.135765

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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  13  8
12  14  8
13  14  8
2  4  3
9  10  8
9  11  8

$$$$
