10040569
  -OEChem-05042402162D

 36 38  0     1  0  0  0  0  0999 V2000
    6.9343   -1.0746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3198   -2.6092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682   -2.5746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381    0.4495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3984    1.9254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3984   -0.0746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343   -0.0746    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0682    0.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022   -0.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003    0.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022   -1.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682   -1.5746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083    0.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083   -1.6093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663   -0.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003    1.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022   -0.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022   -1.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5323    0.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663    1.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5323    1.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3984    2.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343    0.5454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4668    0.9003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6697    0.9003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3154    1.0800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663   -0.6946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2634    1.7354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8665   -1.4075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663    2.5454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7865   -2.9254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3984   -0.6946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0184    2.9254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3984    3.5454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7784    2.9254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 12  1  0  0  0  0
  2 14  1  0  0  0  0
  2 31  1  0  0  0  0
  3 12  2  0  0  0  0
  4 17  1  0  0  0  0
  4 32  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 19  1  0  0  0  0
  6 33  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  6  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 13 17  2  0  0  0  0
 13 26  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 15 27  1  0  0  0  0
 16 20  2  0  0  0  0
 16 28  1  0  0  0  0
 17 18  1  0  0  0  0
 18 29  1  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 20 30  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10040569

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
413

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB4OAAAAAAAAAAAAAAAAAAAAAAAAAA0YIAAAAAAAACRQAAAGgAACAAADBSgmAIyDoAABgCIAiDSCAACCAAkIAAIiAEGiMgNJzaGNRqCcWMl4BULuQfI7PzOoAABCAAYQABAAAIQADCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3R)-6,8-dihydroxy-3-(3-hydroxy-4-methoxy-phenyl)isochroman-1-one

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3R)-6,8-dihydroxy-3-(3-hydroxy-4-methoxy-phenyl)isochroman-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H14O6/c1-21-13-3-2-8(5-11(13)18)14-6-9-4-10(17)7-12(19)15(9)16(20)22-14/h2-5,7,14,17-19H,6H2,1H3/t14-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
MZKMQBPFGDJUFV-CQSZACIVSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
302.07903816

> <PUBCHEM_MOLECULAR_FORMULA>
C16H14O6

> <PUBCHEM_MOLECULAR_WEIGHT>
302.28

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

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

> <PUBCHEM_CACTVS_TPSA>
96.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
302.07903816

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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
10  16  8
11  14  8
13  17  8
14  18  8
15  19  8
16  20  8
17  18  8
19  21  8
20  21  8
7  10  6
9  11  8
9  13  8

$$$$