172675
  -OEChem-05042418112D

 24 25  0     1  0  0  0  0  0999 V2000
    6.3981   -0.1758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4804   -1.6896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4920    1.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.8658    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5981    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622    1.3692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4920   -0.6897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8856    1.8587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0874    1.8494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9356    0.5569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5742    0.8334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7979    1.6812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9501    1.9049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.9650    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 12  1  0  0  0  0
  2 23  1  0  0  0  0
  3 11  2  0  0  0  0
  4 13  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  9  1  1  0  0  0
  6 17  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 13  2  0  0  0  0
 10 21  1  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
 14 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
172675

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
240

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAA0QAAAAAAAAACRAAAAGgAACAAADBSgmAIyDoAABgCIAiDSCAACAAAkIAAAiAEGCMgIJzaCNRqCcUAl4BUIuQeI7LzOoAABCAAYAABAAAIQADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3R)-6,8-dihydroxy-3-methyl-isochroman-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
(3R)-6,8-dihydroxy-3-methyl-3,4-dihydro-1H-2-benzopyran-1-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
(3<I>R</I>)-6,8-dihydroxy-3-methyl-3,4-dihydroisochromen-1-one

> <PUBCHEM_IUPAC_NAME>
(3R)-6,8-dihydroxy-3-methyl-3,4-dihydroisochromen-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3R)-3-methyl-6,8-bis(oxidanyl)-3,4-dihydroisochromen-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3R)-6,8-dihydroxy-3-methyl-isochroman-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H10O4/c1-5-2-6-3-7(11)4-8(12)9(6)10(13)14-5/h3-5,11-12H,2H2,1H3/t5-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
DHLPMLVSBRRUGA-RXMQYKEDSA-N

> <PUBCHEM_XLOGP3_AA>
2.1

> <PUBCHEM_EXACT_MASS>
194.05790880

> <PUBCHEM_MOLECULAR_FORMULA>
C10H10O4

> <PUBCHEM_MOLECULAR_WEIGHT>
194.18

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CC2=C(C(=CC(=C2)O)O)C(=O)O1

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H]1CC2=C(C(=CC(=C2)O)O)C(=O)O1

> <PUBCHEM_CACTVS_TPSA>
66.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
194.05790880

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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  13  8
12  14  8
13  14  8
6  9  5
7  10  8
7  8  8
8  12  8

$$$$