84804
 OpenBabel05082101102D

 23 23  0  0  0  0  0  0  0  0999 V2000
    2.8660    0.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    0.6074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    1.2977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    2.7726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    2.0823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  2 10  1  0  0  0  0
  2 23  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  7  9  2  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  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>
84804

>  <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>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASgmAIyBoAABgCAAiBCAAACCAAgIAAIiAAGCIgNNiKEMRqCOCCkwBELqAeAwAAOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(4-methylphenoxy)ethanol

>  <PUBCHEM_IUPAC_CAS_NAME>
2-(4-methylphenoxy)ethanol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-(4-methylphenoxy)ethanol

>  <PUBCHEM_IUPAC_NAME>
2-(4-methylphenoxy)ethanol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(4-methylphenoxy)ethanol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(4-methylphenoxy)ethanol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H12O2/c1-8-2-4-9(5-3-8)11-7-6-10/h2-5,10H,6-7H2,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
FFWXHQFJNOGDJE-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
1.5

>  <PUBCHEM_EXACT_MASS>
152.08373

>  <PUBCHEM_MOLECULAR_FORMULA>
C9H12O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
152.19

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)OCCO

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)OCCO

>  <PUBCHEM_CACTVS_TPSA>
29.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
152.08373

>  <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  6  8
3  7  8
4  8  8
4  9  8
6  8  8
7  9  8

$$$$
