6873
 OpenBabel05082101102D

 28 28  0  0  0  0  0  0  0  0999 V2000
    5.1350    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9230    2.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5244    1.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6210    3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3810    3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5571    0.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1771    2.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3 10  1  0  0  0  0
  3 28  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  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 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 24  1  0  0  0  0
 12 14  1  0  0  0  0
 12 25  1  0  0  0  0
 13 14  2  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6873

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
189

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADQSgmAIyDoAABgCIAiDSCAACAAAkIAAIiAEGCMgIJzaCNRqCcUAl4BEIuYeIyCCOAAAAAAAIAAAAAAAAABAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
isobutyl 2-hydroxybenzoate

>  <PUBCHEM_IUPAC_CAS_NAME>
2-hydroxybenzoic acid 2-methylpropyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-methylpropyl 2-hydroxybenzoate

>  <PUBCHEM_IUPAC_NAME>
2-methylpropyl 2-hydroxybenzoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-methylpropyl 2-oxidanylbenzoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-hydroxybenzoic acid isobutyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H14O3/c1-8(2)7-14-11(13)9-5-3-4-6-10(9)12/h3-6,8,12H,7H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
PTXDBYSCVQQBNF-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
3.9

>  <PUBCHEM_EXACT_MASS>
194.094294

>  <PUBCHEM_MOLECULAR_FORMULA>
C11H14O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
194.23

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)COC(=O)C1=CC=CC=C1O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)COC(=O)C1=CC=CC=C1O

>  <PUBCHEM_CACTVS_TPSA>
46.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
194.094294

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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  14  8
13  14  8
8  10  8
8  11  8

$$$$
