7175
 OpenBabel05082101102D

 25 25  0  0  0  0  0  0  0  0999 V2000
    3.7320    1.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    2.0724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    2.7627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    2.7376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    2.0473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181    3.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781    3.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2  8  2  0  0  0  0
  3 13  1  0  0  0  0
  3 25  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  9 11  1  0  0  0  0
  9 21  1  0  0  0  0
 10 12  2  0  0  0  0
 10 22  1  0  0  0  0
 11 13  2  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 12 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7175

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
160

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASgmAIyDoAABgCIAiDSCAACAAAkIAAIiAEGCMgIJjKCNRqCcQAkwBEIuYeI7CzOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
propyl 4-hydroxybenzoate

>  <PUBCHEM_IUPAC_CAS_NAME>
4-hydroxybenzoic acid propyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
propyl 4-hydroxybenzoate

>  <PUBCHEM_IUPAC_NAME>
propyl 4-hydroxybenzoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
propyl 4-oxidanylbenzoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
propylparaben

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H12O3/c1-2-7-13-10(12)8-3-5-9(11)6-4-8/h3-6,11H,2,7H2,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
QELSKZZBTMNZEB-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
3

>  <PUBCHEM_EXACT_MASS>
180.078644

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H12O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
180.2

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

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

>  <PUBCHEM_CACTVS_TPSA>
46.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
180.078644

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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>
10  12  8
11  13  8
12  13  8
6  10  8
6  9  8
9  11  8

$$$$
