91469
  -OEChem-05102421172D

 32 34  0     1  0  0  0  0  0999 V2000
    6.0682   -1.7327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381   -1.7568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3984    1.7673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343   -0.2327    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0682    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343   -1.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022   -0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022   -1.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003    1.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663   -0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083   -1.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022   -0.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022   -1.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663    1.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5323    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5323    1.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343    0.3873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4668    0.7423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6697    0.7423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1463   -1.8153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5449   -1.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3154    0.9220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2634    1.5773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663   -0.8527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3154   -2.3873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8665    0.1002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663    2.3873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0693   -0.0427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4489    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9353    1.4573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2 15  1  0  0  0  0
  2 31  1  0  0  0  0
  3 18  1  0  0  0  0
  3 32  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  1  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  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
 10 14  2  0  0  0  0
 10 24  1  0  0  0  0
 11 16  1  0  0  0  0
 11 25  1  0  0  0  0
 12 17  2  0  0  0  0
 12 26  1  0  0  0  0
 13 15  2  0  0  0  0
 13 27  1  0  0  0  0
 14 15  1  0  0  0  0
 14 28  1  0  0  0  0
 16 18  2  0  0  0  0
 16 29  1  0  0  0  0
 17 18  1  0  0  0  0
 17 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
91469

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
273

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAA0YIAAAAAAAACRQAAAGgAACAAADQSgmAIwBoAABgCAAiBCAAACCAAgIAAIiAAGCIgMJyKGMRqCeCClwBUIuAeA4PwOoAAACAAIAABAAAAQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S)-3-(4-hydroxyphenyl)chroman-7-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(3S)-3-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-ol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(3<I>S</I>)-3-(4-hydroxyphenyl)-3,4-dihydro-2<I>H</I>-chromen-7-ol

> <PUBCHEM_IUPAC_NAME>
(3S)-3-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-7-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S)-3-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-7-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S)-3-(4-hydroxyphenyl)chroman-7-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H14O3/c16-13-4-1-10(2-5-13)12-7-11-3-6-14(17)8-15(11)18-9-12/h1-6,8,12,16-17H,7,9H2/t12-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ADFCQWZHKCXPAJ-GFCCVEGCSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
242.094294304

> <PUBCHEM_MOLECULAR_FORMULA>
C15H14O3

> <PUBCHEM_MOLECULAR_WEIGHT>
242.27

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(COC2=C1C=CC(=C2)O)C3=CC=C(C=C3)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1[C@H](COC2=C1C=CC(=C2)O)C3=CC=C(C=C3)O

> <PUBCHEM_CACTVS_TPSA>
49.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
242.094294304

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
6

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  14  8
11  16  8
12  17  8
13  15  8
14  15  8
16  18  8
17  18  8
4  8  5
7  10  8
7  9  8
8  11  8
8  12  8
9  13  8

$$$$