20161
  -OEChem-04262416342D

 25 25  0     0  0  0  0  0  0999 V2000
    3.7320    1.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081    2.6181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881    3.6919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760    3.6919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560    2.6181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  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  6  1  0  0  0  0
  4 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  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>
20161

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
169

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADBSgmAIyDoAABgCIAiDSCAACAAAkIAAIiAEGCMgIJjKCNRqCcQAkwBEIuYeI7CzOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
isopropyl 4-hydroxybenzoate

> <PUBCHEM_IUPAC_CAS_NAME>
4-hydroxybenzoic acid propan-2-yl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
propan-2-yl 4-hydroxybenzoate

> <PUBCHEM_IUPAC_NAME>
propan-2-yl 4-hydroxybenzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
propan-2-yl 4-oxidanylbenzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-hydroxybenzoic acid isopropyl ester

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

> <PUBCHEM_IUPAC_INCHIKEY>
CMHMMKSPYOOVGI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2.8

> <PUBCHEM_EXACT_MASS>
180.078644241

> <PUBCHEM_MOLECULAR_FORMULA>
C10H12O3

> <PUBCHEM_MOLECULAR_WEIGHT>
180.20

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

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

> <PUBCHEM_CACTVS_TPSA>
46.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
180.078644241

> <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
7  10  8
7  9  8
9  11  8

$$$$