10251
 Wcorina  10100417203D 1   1.00000     0.00000 
CORINA evaluation license 3.40 0067  02.08.2006
 29 31  0     1  0  0  0  0  0999 V2000
   -0.0173    1.4231    0.0099 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2890   -0.5758    1.1042 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.8996   -0.5071    1.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3979   -0.5270    0.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2833    0.0748    0.9129 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3403    1.4714    0.4463 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1603    2.0900    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7986   -1.6841   -0.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2796    0.1473    1.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5467    2.1734    0.4424 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2119    3.4025   -0.4465 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5743    3.4773   -0.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4112    4.0866   -0.4483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0828   -2.1638   -0.2674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5638   -0.3324    1.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9661   -1.4866    0.5524 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3936   -0.3572   -0.9519 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5079   -0.1669    2.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9471   -1.5959    1.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1085   -2.2132   -1.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9650    1.0487    1.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4529    1.6983    0.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3129    3.8890   -0.7950 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5049    4.0254   -0.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4433    5.1076   -0.7991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3961   -3.0674   -0.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2525    0.1943    1.8420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9695   -1.8611    0.6912 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  8  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  2  0  0  0  0
  9 15  1  0  0  0  0
  9 21  1  0  0  0  0
 10 16  2  0  0  0  0
 10 22  1  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 17  2  0  0  0  0
 15 27  1  0  0  0  0
 16 17  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10251

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
281

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAA0YIAAAAAAAACRQAAAGgAAAAAADBSgmAIwBoAABACIAqBSAAACCAAkIAAIiAEGCMgMJjaENRqCOWCk4BEIqYeIyOCOAAAAAAAIAAAAAAAAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-phenylchroman-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
2-phenyl-3,4-dihydro-2H-1-benzopyran-4-one

> <PUBCHEM_IUPAC_NAME>
2-phenyl-2,3-dihydrochromen-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-phenyl-2,3-dihydrochromen-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-phenylchroman-4-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H12O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-9,15H,10H2

> <PUBCHEM_IUPAC_INCHIKEY>
ZONYXWQDUYMKFB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
3.2

> <PUBCHEM_EXACT_MASS>
224.08373

> <PUBCHEM_MOLECULAR_FORMULA>
C15H12O2

> <PUBCHEM_MOLECULAR_WEIGHT>
224.25458

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(OC2=CC=CC=C2C1=O)C3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C(OC2=CC=CC=C2C1=O)C3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
224.08373

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  16  8
11  13  8
12  14  8
13  14  8
15  17  8
16  17  8
3  5  3
5  10  8
5  9  8
7  11  8
7  8  8
8  12  8
9  15  8

$$$$