16299
 OpenBabel05082101102D

 31 31  0  0  0  0  0  0  0  0999 V2000
    5.1350   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890    2.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905    2.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2131    0.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6116    1.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0791    2.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4776    2.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9230    1.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5244    0.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4871    3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2471    3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3 11  1  0  0  0  0
  3 31  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 27  1  0  0  0  0
 13 15  1  0  0  0  0
 13 28  1  0  0  0  0
 14 15  2  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
16299

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
191

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASgmAIyDoAABgCIAiDSCAACAAAkIAAIiAEGCMgIJzaCNRqCcUAl4BEIuYeIyCCOAAAAAAAIAAAAAAAAABAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
pentyl 2-hydroxybenzoate

>  <PUBCHEM_IUPAC_CAS_NAME>
2-hydroxybenzoic acid pentyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
pentyl 2-hydroxybenzoate

>  <PUBCHEM_IUPAC_NAME>
pentyl 2-hydroxybenzoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
pentyl 2-oxidanylbenzoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-hydroxybenzoic acid amyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H16O3/c1-2-3-6-9-15-12(14)10-7-4-5-8-11(10)13/h4-5,7-8,13H,2-3,6,9H2,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
RANVDUNFZBMTBK-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
5.2

>  <PUBCHEM_EXACT_MASS>
208.109944

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H16O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
208.25

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCOC(=O)C1=CC=CC=C1O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCOC(=O)C1=CC=CC=C1O

>  <PUBCHEM_CACTVS_TPSA>
46.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
208.109944

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <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>
11  13  8
12  14  8
13  15  8
14  15  8
9  11  8
9  12  8

$$$$
