80345
  -OEChem-04282423102D

 23 23  0     0  0  0  0  0  0999 V2000
    2.8660    1.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.1900    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
    3.7320   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -2.7726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766   -2.0823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    1.7274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    2.4177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 10  1  0  0  0  0
  2  9  1  0  0  0  0
  2 23  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
80345

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
95.7

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASgmAIyBoAABgCAAiBCAAACCAAgIAAIiAAGCIgMNiKEMRqCeCCkwBEIuAeA4CwOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(4-ethoxyphenyl)methanol

> <PUBCHEM_IUPAC_CAS_NAME>
(4-ethoxyphenyl)methanol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(4-ethoxyphenyl)methanol

> <PUBCHEM_IUPAC_NAME>
(4-ethoxyphenyl)methanol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4-ethoxyphenyl)methanol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
p-phenetylmethanol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H12O2/c1-2-11-9-5-3-8(7-10)4-6-9/h3-6,10H,2,7H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
UKFLLQIRBABMKF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
1.5

> <PUBCHEM_EXACT_MASS>
152.083729621

> <PUBCHEM_MOLECULAR_FORMULA>
C9H12O2

> <PUBCHEM_MOLECULAR_WEIGHT>
152.19

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC1=CC=C(C=C1)CO

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC1=CC=C(C=C1)CO

> <PUBCHEM_CACTVS_TPSA>
29.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
152.083729621

> <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>
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>
3  5  8
3  6  8
4  7  8
4  8  8
5  7  8
6  8  8

$$$$
