439712
  -OEChem-05241312532D

 31 33  0     1  0  0  0  0  0999 V2000
    5.4641    0.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.4050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5981   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3301   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2241   -1.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2241    0.9397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.6158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.4258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -0.4873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -1.1776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2169   -1.7496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2169    1.5596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -2.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6659   -0.9279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6659    0.7379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  2  5  1  0  0  0  0
  2 26  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  1  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  2  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 22  1  0  0  0  0
 10 14  1  0  0  0  0
 10 23  1  0  0  0  0
 11 15  1  0  0  0  0
 11 24  1  0  0  0  0
 12 16  2  0  0  0  0
 12 25  1  0  0  0  0
 13 14  2  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 17  2  0  0  0  0
 15 29  1  0  0  0  0
 16 17  1  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
439712

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
247

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAA0YIAAAAAAAACRQAAAGgAACAAADBSgmAIwBoAABgCAAiBCAAACCAAgIAAIiAAGCIgMNyKEMRqCeCClwBEIuAeAwOAOAAAAAAAIAAAAAAAAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-phenylchroman-4-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-phenyl-3,4-dihydro-2H-1-benzopyran-4-ol

> <PUBCHEM_IUPAC_NAME>
(2S)-2-phenyl-3,4-dihydro-2H-chromen-4-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-phenyl-3,4-dihydro-2H-chromen-4-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-phenylchroman-4-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H14O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-9,13,15-16H,10H2/t13?,15-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
YTMFRMLVZQOBDR-WUJWULDRSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
226.09938

> <PUBCHEM_MOLECULAR_FORMULA>
C15H14O2

> <PUBCHEM_MOLECULAR_WEIGHT>
226.27046

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(C2=CC=CC=C2OC1C3=CC=CC=C3)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1[C@H](OC2=CC=CC=C2C1O)C3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
29.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
226.09938

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
10  14  8
11  15  8
12  16  8
13  14  8
15  17  8
16  17  8
5  2  3
3  8  5
6  7  8
6  9  8
7  10  8
8  11  8
8  12  8
9  13  8

$$$$