76674
 OpenBabel05082101102D

 20 20  0  0  0  0  0  0  0  0999 V2000
    3.7320    1.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4400    0.0000 O   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
    4.5981    0.0600    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
    3.7320   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0600    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
    4.5981    2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -1.9769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741   -0.9031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081    1.5231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881    2.5969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 10  1  0  0  0  0
  2  7  1  0  0  0  0
  2 20  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
  3  9  1  0  0  0  0
  4  5  2  0  0  0  0
  4 11  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
76674

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
103

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASAmAIyBoAABgCAAiBCAAACCAAgIAAAiAAGCIgMJyKGMRqAcCAlwBUIuAeA4BwOAAABCAAAAAAAAAIQAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3-methoxy-5-methyl-phenol

>  <PUBCHEM_IUPAC_CAS_NAME>
3-methoxy-5-methylphenol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
3-methoxy-5-methylphenol

>  <PUBCHEM_IUPAC_NAME>
3-methoxy-5-methylphenol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-methoxy-5-methyl-phenol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-methoxy-5-methyl-phenol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H10O2/c1-6-3-7(9)5-8(4-6)10-2/h3-5,9H,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
NOTCZLKDULMKBR-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
1.9

>  <PUBCHEM_EXACT_MASS>
138.06808

>  <PUBCHEM_MOLECULAR_FORMULA>
C8H10O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
138.16

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=CC(=C1)OC)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=CC(=C1)OC)O

>  <PUBCHEM_CACTVS_TPSA>
29.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
138.06808

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

$$$$
