61159
 OpenBabel05082101102D

 29 30  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
    2.5369   -1.2500    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
    4.2690    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.2500    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
    6.0010    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0930    1.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7130    0.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2 10  1  0  0  0  0
  2 29  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  4  9  1  0  0  0  0
  5  8  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 14  2  0  0  0  0
  7 12  1  0  0  0  0
  7 18  1  0  0  0  0
  8 13  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 15  2  0  0  0  0
 12 13  2  0  0  0  0
 12 23  1  0  0  0  0
 13 25  1  0  0  0  0
 14 16  1  0  0  0  0
 14 24  1  0  0  0  0
 15 17  1  0  0  0  0
 15 26  1  0  0  0  0
 16 17  2  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
61159

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
264

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADASAmAAyDoAABgCIAiDSCAACCAAkIAAIiAEGCMgMJzaGNRqCe2Cl4BEIuYeIyCCOAAAAAAAIAAAAAAAAABAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
o-tolyl 2-hydroxybenzoate

>  <PUBCHEM_IUPAC_CAS_NAME>
2-hydroxybenzoic acid (2-methylphenyl) ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(2-methylphenyl) 2-hydroxybenzoate

>  <PUBCHEM_IUPAC_NAME>
(2-methylphenyl) 2-hydroxybenzoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2-methylphenyl) 2-oxidanylbenzoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-hydroxybenzoic acid o-tolyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H12O3/c1-10-6-2-5-9-13(10)17-14(16)11-7-3-4-8-12(11)15/h2-9,15H,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
KITKATPLNVHGFC-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
3.8

>  <PUBCHEM_EXACT_MASS>
228.078644

>  <PUBCHEM_MOLECULAR_FORMULA>
C14H12O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
228.24

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=CC=C1OC(=O)C2=CC=CC=C2O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=CC=C1OC(=O)C2=CC=CC=C2O

>  <PUBCHEM_CACTVS_TPSA>
46.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
228.078644

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <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  15  8
12  13  8
14  16  8
15  17  8
16  17  8
4  5  8
4  7  8
5  8  8
6  10  8
6  14  8
7  12  8
8  13  8

$$$$
