146694
  -OEChem-05072422022D

 35 37  0     1  0  0  0  0  0999 V2000
    5.5321   -1.0746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9176   -2.6092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.5746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    1.9254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -0.0746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.0746    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6660    0.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.5746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.6093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    2.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.5454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0646    0.9003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2675    0.9003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    1.0800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.6946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8612    1.7354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.2583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.4075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.5454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3843   -2.9254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -0.6946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6162    2.9254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    3.5454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3762    2.9254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 11  1  0  0  0  0
  2 15  1  0  0  0  0
  2 31  1  0  0  0  0
  3 11  2  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5 18  1  0  0  0  0
  5 32  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  6  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 12 16  2  0  0  0  0
 12 25  1  0  0  0  0
 13 18  1  0  0  0  0
 13 26  1  0  0  0  0
 14 19  2  0  0  0  0
 14 27  1  0  0  0  0
 15 17  2  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
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 19 30  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146694

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
385

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB4OAAAAAAAAAAAAAAAAAAAAAAAAAA0YIAAAAAAAACRQAAAGgAACAAADBSgmAIyDoAABgCIAiDSCAACCAAkIAAIiAEGiMgNJzaGNRqCcWMl4BELuQfI7PzOoAABAAAYQABAAAIAADCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3R)-8-hydroxy-3-(3-hydroxy-4-methoxy-phenyl)isochroman-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
(3R)-8-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-1H-2-benzopyran-1-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
(3<I>R</I>)-8-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-3,4-dihydroisochromen-1-one

> <PUBCHEM_IUPAC_NAME>
(3R)-8-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-3,4-dihydroisochromen-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3R)-3-(4-methoxy-3-oxidanyl-phenyl)-8-oxidanyl-3,4-dihydroisochromen-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3R)-8-hydroxy-3-(3-hydroxy-4-methoxy-phenyl)isochroman-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H14O5/c1-20-13-6-5-9(7-12(13)18)14-8-10-3-2-4-11(17)15(10)16(19)21-14/h2-7,14,17-18H,8H2,1H3/t14-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
PBILBHLAPJTJOT-CQSZACIVSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
286.08412354

> <PUBCHEM_MOLECULAR_FORMULA>
C16H14O5

> <PUBCHEM_MOLECULAR_WEIGHT>
286.28

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C(C=C1)C2CC3=C(C(=CC=C3)O)C(=O)O2)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C(C=C1)[C@H]2CC3=C(C(=CC=C3)O)C(=O)O2)O

> <PUBCHEM_CACTVS_TPSA>
76

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
286.08412354

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  15  8
12  16  8
13  18  8
14  19  8
15  17  8
16  17  8
18  20  8
19  20  8
6  9  6
8  10  8
8  12  8
9  13  8
9  14  8

$$$$