1183
  DSViewer          3D                             0

 19 19  0  0  0  0  0  0  0  0999 V2000
    3.9710    2.2895    0.0003 O   0  0  0  0  0  0  0  0  0  1
    1.6146    0.9453   -0.0002 O   0  0  0  0  0  0  0  0  0  2
    6.4379   -3.1886    0.0005 O   0  0  0  0  0  0  0  0  0  3
    3.9688    0.8869    0.0002 C   0  0  0  0  0  0  0  0  0  4
    5.2078   -1.2019    0.0004 C   0  0  0  0  0  0  0  0  0  5
    5.2299    0.1297    0.0004 C   0  0  0  0  0  0  0  0  0  6
    2.8079    0.2346    0.0000 C   0  0  0  0  0  0  0  0  0  7
    3.9289   -1.9138    0.0002 C   0  0  0  0  0  0  0  0  0  8
    2.7863   -1.2300   -0.0000 C   0  0  0  0  0  0  0  0  0  9
    6.4604   -1.9529    0.0006 C   0  0  0  0  0  0  0  0  0 10
    5.3098    2.8033    0.0005 C   0  0  0  0  0  0  0  0  0 11
    6.1829    0.6588    0.0006 H   0  0  0  0  0  0  0  0  0 12
    3.9118   -3.0037    0.0001 H   0  0  0  0  0  0  0  0  0 13
    1.8342   -1.7605   -0.0002 H   0  0  0  0  0  0  0  0  0 14
    7.4137   -1.4243    0.0008 H   0  0  0  0  0  0  0  0  0 15
    5.2813    3.8929    0.0005 H   0  0  0  0  0  0  0  0  0 16
    5.8337    2.4541   -0.8893 H   0  0  0  0  0  0  0  0  0 17
    5.8334    2.4541    0.8905 H   0  0  0  0  0  0  0  0  0 18
    0.8550    0.3117   -0.0003 H   0  0  0  0  0  0  0  0  0 19
  1  4  1  0  0  0
  1 11  1  0  0  0
  2  7  1  0  0  0
  2 19  1  0  0  0
  3 10  2  0  0  0
  4  6  1  0  0  0
  4  7  2  0  0  0
  5  6  2  0  0  0
  5  8  1  0  0  0
  5 10  1  0  0  0
  6 12  1  0  0  0
  7  9  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 14  1  0  0  0
 10 15  1  0  0  0
 11 16  1  0  0  0
 11 17  1  0  0  0
 11 18  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1183

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
135

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASgmAIyBoAABgCIAihSgAACCAAkIAAIiAEGiMgNJjKGNRqAcSMkwBELuYeKzBDOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-hydroxy-3-methoxy-benzaldehyde

> <PUBCHEM_IUPAC_CAS_NAME>
4-hydroxy-3-methoxybenzaldehyde

> <PUBCHEM_IUPAC_NAME>
4-hydroxy-3-methoxybenzaldehyde

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-methoxy-4-oxidanyl-benzaldehyde

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-hydroxy-3-methoxy-benzaldehyde

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
MWOOGOJBHIARFG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
1.2

> <PUBCHEM_EXACT_MASS>
152.047

> <PUBCHEM_MOLECULAR_FORMULA>
C8H8O3

> <PUBCHEM_MOLECULAR_WEIGHT>
152.147

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=CC(=C1)C=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=CC(=C1)C=O)O

> <PUBCHEM_CACTVS_TPSA>
46.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
152.047

> <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>
5

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
4  6  8
4  7  8
5  6  8
5  8  8
7  9  8
8  9  8

$$$$
