7530
 OpenBabel05082101102D

 19 19  0  0  0  0  0  0  0  0999 V2000
    3.7320    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081    1.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881    2.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  2  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7530

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
80.6

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwIAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAAAAAADASAmAIyBoAABACAAiBCAAACCAAgIAAIiAAGCIgMJiKEMRqAMCAkwBEIqAeAwBAOAAABAAAAAAAAAAIAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1-methoxy-3-methyl-benzene

>  <PUBCHEM_IUPAC_CAS_NAME>
1-methoxy-3-methylbenzene

>  <PUBCHEM_IUPAC_NAME_MARKUP>
1-methoxy-3-methylbenzene

>  <PUBCHEM_IUPAC_NAME>
1-methoxy-3-methylbenzene

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-methoxy-3-methyl-benzene

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-methoxy-3-methyl-benzene

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H10O/c1-7-4-3-5-8(6-7)9-2/h3-6H,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
OSIGJGFTADMDOB-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
2.7

>  <PUBCHEM_EXACT_MASS>
122.073165

>  <PUBCHEM_MOLECULAR_FORMULA>
C8H10O

>  <PUBCHEM_MOLECULAR_WEIGHT>
122.16

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

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

>  <PUBCHEM_CACTVS_TPSA>
9.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
122.073165

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <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>
2  3  8
2  5  8
3  4  8
4  6  8
5  7  8
6  7  8

$$$$
