8400
 OpenBabel05082101102D

 28 29  0  0  1  0  0  0  0  0999 V2000
    2.5369    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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 C   0  0  3  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
    4.2690    0.2500    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
    2.5369   -1.7500    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
    5.1350    1.7500    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
    2.5369   -2.7500    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
    3.4030   -3.2500    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
    3.4030    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
    3.4030    0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -1.4400    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
    2.8660    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0600    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
    2.8660    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
  1  3  1  0  0  0  0
  1 25  1  0  0  0  0
  2  5  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 17  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 18  1  0  0  0  0
  8 12  2  0  0  0  0
  8 19  1  0  0  0  0
  9 14  1  0  0  0  0
  9 20  1  0  0  0  0
 10 15  2  0  0  0  0
 10 21  1  0  0  0  0
 11 13  2  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 16  2  0  0  0  0
 14 26  1  0  0  0  0
 15 16  1  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8400

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
225

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADBSgmAIwAIAAAgCIAqBSAAICAAAkAAAIiAFACMgINjKAFRCAcQAkwAEImYeIyOCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-hydroxy-1,2-diphenyl-ethanone

>  <PUBCHEM_IUPAC_CAS_NAME>
2-hydroxy-1,2-diphenylethanone

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-hydroxy-1,2-diphenylethanone

>  <PUBCHEM_IUPAC_NAME>
2-hydroxy-1,2-diphenylethanone

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-oxidanyl-1,2-diphenyl-ethanone

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
benzoin

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H12O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,13,15H

>  <PUBCHEM_IUPAC_INCHIKEY>
ISAOCJYIOMOJEB-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
2.1

>  <PUBCHEM_EXACT_MASS>
212.08373

>  <PUBCHEM_MOLECULAR_FORMULA>
C14H12O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
212.24

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)C(C(=O)C2=CC=CC=C2)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)C(C(=O)C2=CC=CC=C2)O

>  <PUBCHEM_CACTVS_TPSA>
37.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
212.08373

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
3  1  3
10  15  8
11  13  8
12  13  8
14  16  8
15  16  8
4  7  8
4  8  8
6  10  8
6  9  8
7  11  8
8  12  8
9  14  8

$$$$
