117568
 OpenBabel05082101102D

 31 31  0  0  0  0  0  0  0  0999 V2000
    6.3301    2.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -0.6426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    0.0477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    1.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    0.8323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    0.0226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -0.6677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    0.8574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    1.5477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    3.0226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    2.3323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -3.0231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -4.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 31  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 14  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  6  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  2  0  0  0  0
  8 24  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  2  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
117568

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
122

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADACgmAIyAIAAAgCAAiBCAAACAAAgAAAIiAAAAIgIMCKAERCAYAAkgAAIiAeAwOAOAAACAAAAAAAAAAQAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
5-(m-tolyl)pentan-1-ol

>  <PUBCHEM_IUPAC_CAS_NAME>
5-(3-methylphenyl)-1-pentanol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
5-(3-methylphenyl)pentan-1-ol

>  <PUBCHEM_IUPAC_NAME>
5-(3-methylphenyl)pentan-1-ol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-(3-methylphenyl)pentan-1-ol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-(m-tolyl)pentan-1-ol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H18O/c1-11-6-5-8-12(10-11)7-3-2-4-9-13/h5-6,8,10,13H,2-4,7,9H2,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
FYMOBZCTSRBVBY-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
3.1

>  <PUBCHEM_EXACT_MASS>
178.135765

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H18O

>  <PUBCHEM_MOLECULAR_WEIGHT>
178.27

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=CC=C1)CCCCCO

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=CC=C1)CCCCCO

>  <PUBCHEM_CACTVS_TPSA>
20.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
178.135765

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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
6  8  8
6  9  8
8  10  8
9  11  8

$$$$
