531719
 OpenBabel05082101102D

 29 30  0  0  0  0  0  0  0  0999 V2000
    5.4641    0.5429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.9571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1712    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7570    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0369    1.3056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6096    1.8116    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6096    2.6884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3186    2.6884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3186    1.8116    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9025    3.3955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0257    3.3955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.1471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.7671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.7671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.5771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.9202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.7671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.9940    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 10  1  0  0  0  0
  3 15  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
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  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
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 23  1  0  0  0  0
 12 14  1  0  0  0  0
 12 24  1  0  0  0  0
 13 14  2  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
531719

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
223

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAABgAAAAAAAwAAAAAAAAAAABAAAAGgAAAAAADBSgmAIyDoAABACIAiDSCAACCAAkIAAIiAEGCMgMJzaENRqCMWAl4BEIqYeIyCCOAAAAAAAIAAAAAAAAABAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
cyclobutyl 2-methoxybenzoate

>  <PUBCHEM_IUPAC_CAS_NAME>
2-methoxybenzoic acid cyclobutyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
cyclobutyl 2-methoxybenzoate

>  <PUBCHEM_IUPAC_NAME>
cyclobutyl 2-methoxybenzoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
cyclobutyl 2-methoxybenzoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-methoxybenzoic acid cyclobutyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H14O3/c1-14-11-8-3-2-7-10(11)12(13)15-9-5-4-6-9/h2-3,7-9H,4-6H2,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
GMADQDHAPAAUKX-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
3

>  <PUBCHEM_EXACT_MASS>
206.094294

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H14O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
206.24

>  <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=CC=C1C(=O)OC2CCC2

>  <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=CC=C1C(=O)OC2CCC2

>  <PUBCHEM_CACTVS_TPSA>
35.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
206.094294

>  <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>
10  12  8
11  13  8
12  14  8
13  14  8
9  10  8
9  11  8

$$$$
