7456
 OpenBabel05082101102D

 19 19  0  0  0  0  0  0  0  0999 V2000
    3.7320    1.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520    2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120    2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2  9  1  0  0  0  0
  2 19  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4 10  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  9  2  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7456

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
136

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASAmAIyDoAABgCIAiDSCAACAAAkIAAIiAEGCMgIJjKCNRqAcQAkwBEIuYeI7CzOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 4-hydroxybenzoate

>  <PUBCHEM_IUPAC_CAS_NAME>
4-hydroxybenzoic acid methyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
methyl 4-hydroxybenzoate

>  <PUBCHEM_IUPAC_NAME>
methyl 4-hydroxybenzoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 4-oxidanylbenzoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
methylparaben

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

>  <PUBCHEM_IUPAC_INCHIKEY>
LXCFILQKKLGQFO-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
2

>  <PUBCHEM_EXACT_MASS>
152.047344

>  <PUBCHEM_MOLECULAR_FORMULA>
C8H8O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
152.15

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

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

>  <PUBCHEM_CACTVS_TPSA>
46.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
152.047344

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

$$$$
