70500529
  -OEChem-04192416022D

 61 62  0     1  0  0  0  0  0999 V2000
    3.1350    7.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    6.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    4.2150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    3.7150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    1.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    3.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    6.1200    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.1350    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    6.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    6.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    3.7150    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.4040    2.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    4.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    5.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    2.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    2.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    5.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    5.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    1.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    1.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    0.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    6.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    6.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    7.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9399    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4810    1.5374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8796    2.2277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7830    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0230    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    2.6569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    1.5831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    5.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    4.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    4.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7130    7.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    6.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0930    6.0831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    4.3350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    7.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8070    2.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    5.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6730    5.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8070    0.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    0.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    7.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6730    7.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    7.8350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 50  1  0  0  0  0
  2 17  2  0  0  0  0
  3 18  1  0  0  0  0
  3 58  1  0  0  0  0
  4 20  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 32  1  0  0  0  0
  6  7  1  0  0  0  0
  6 33  1  0  0  0  0
  6 34  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 41  1  0  0  0  0
 12 14  1  0  0  0  0
 12 42  1  0  0  0  0
 13 15  2  0  0  0  0
 13 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 49  1  0  0  0  0
 19 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 21  1  0  0  0  0
 21 24  2  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 51  1  0  0  0  0
 23 27  2  0  0  0  0
 23 52  1  0  0  0  0
 24 29  1  0  0  0  0
 24 53  1  0  0  0  0
 25 30  2  0  0  0  0
 25 54  1  0  0  0  0
 26 28  2  0  0  0  0
 26 55  1  0  0  0  0
 27 28  1  0  0  0  0
 27 56  1  0  0  0  0
 28 57  1  0  0  0  0
 29 31  2  0  0  0  0
 29 59  1  0  0  0  0
 30 31  1  0  0  0  0
 30 60  1  0  0  0  0
 31 61  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70500529

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
428

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAAABUAAAGgAACAAADRSgmAIyCIAAAgCIAqDSCAICAAAkAAAIiAFACMgINjKAFRCAcQAkwAEImYeIyOCOwAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-hydroxy-1,2-diphenyl-ethanone;2-(4-isobutylphenyl)propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-hydroxy-1,2-diphenylethanone;2-[4-(2-methylpropyl)phenyl]propanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-hydroxy-1,2-diphenylethanone;2-[4-(2-methylpropyl)phenyl]propanoic acid

> <PUBCHEM_IUPAC_NAME>
2-hydroxy-1,2-diphenylethanone;2-[4-(2-methylpropyl)phenyl]propanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[4-(2-methylpropyl)phenyl]propanoic acid;2-oxidanyl-1,2-diphenyl-ethanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
benzoin;2-(4-isobutylphenyl)propionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H12O2.C13H18O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12;1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h1-10,13,15H;4-7,9-10H,8H2,1-3H3,(H,14,15)

> <PUBCHEM_IUPAC_INCHIKEY>
IPZDHHHLEFKTRE-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
418.21440943

> <PUBCHEM_MOLECULAR_FORMULA>
C27H30O4

> <PUBCHEM_MOLECULAR_WEIGHT>
418.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CC1=CC=C(C=C1)C(C)C(=O)O.C1=CC=C(C=C1)C(C(=O)C2=CC=CC=C2)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CC1=CC=C(C=C1)C(C)C(=O)O.C1=CC=C(C=C1)C(C(=O)C2=CC=CC=C2)O

> <PUBCHEM_CACTVS_TPSA>
74.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
418.21440943

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  16  3
12  14  8
13  15  8
19  22  8
19  23  8
21  24  8
21  25  8
22  26  8
23  27  8
24  29  8
25  30  8
26  28  8
27  28  8
29  31  8
18  3  3
30  31  8
7  12  8
7  13  8
8  14  8
8  15  8

$$$$