12570
 OpenBabel05082101102D

 22 22  0  0  0  0  0  0  0  0999 V2000
    2.5369   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569    1.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584    0.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3471    0.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7456    1.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7550    2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5150    2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 22  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  7  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 10  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  2  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
12570

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
90.7

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwIAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASAmAAyBoAAAgCAAiBCAAACAAAgIAAIiAAGCIgIJiKCERKAcAAkwBEImAeAwKAOAAAAAAAIAAAAAAAAABAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-propylphenol

>  <PUBCHEM_IUPAC_CAS_NAME>
2-propylphenol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-propylphenol

>  <PUBCHEM_IUPAC_NAME>
2-propylphenol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-propylphenol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-propylphenol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H12O/c1-2-5-8-6-3-4-7-9(8)10/h3-4,6-7,10H,2,5H2,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
LCHYEKKJCUJAKN-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
2.9

>  <PUBCHEM_EXACT_MASS>
136.088815

>  <PUBCHEM_MOLECULAR_FORMULA>
C9H12O

>  <PUBCHEM_MOLECULAR_WEIGHT>
136.19

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCC1=CC=CC=C1O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCC1=CC=CC=C1O

>  <PUBCHEM_CACTVS_TPSA>
20.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
136.088815

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
4  5  8
4  6  8
5  8  8
6  9  8
8  10  8
9  10  8

$$$$
