188928
  -OEChem-05072411402D

 33 35  0     1  0  0  0  0  0999 V2000
    6.9343   -0.8846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3198   -2.4192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682   -2.3846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381    0.6395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3984    0.1154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3984    2.1154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343    0.1154    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0682    0.6154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022    0.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003    0.6154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022   -0.8846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682   -1.3846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083    0.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083   -1.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663    0.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003    1.6154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022    0.1362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022   -0.9054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5323    0.6154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663    2.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5323    1.6154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343    0.7354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4668    1.0903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6697    1.0903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3154    1.2700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663   -0.5046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2634    1.9254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8665   -1.2175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663    2.7354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7865   -2.7354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3984   -0.5046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3984    2.7354    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 30  1  0  0  0  0
  3 12  2  0  0  0  0
  4 17  1  0  0  0  0
  4 31  1  0  0  0  0
  5 19  1  0  0  0  0
  5 32  1  0  0  0  0
  6 21  1  0  0  0  0
  6 33  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  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 25  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 15 26  1  0  0  0  0
 16 20  2  0  0  0  0
 16 27  1  0  0  0  0
 17 18  1  0  0  0  0
 18 28  1  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 20 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
188928

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
400

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAA0YIAAAAAAAACRQAAAGgAACAAADBSgmAIwDoAABgCIAiDSCAACAAAkIAAIiAEGiMgJJzaCNRqCcUEl4BUJuQfI7PzOoAABCAAYQABAAAIQADCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(3,4-dihydroxyphenyl)-6,8-dihydroxy-isochroman-1-one

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(3,4-dihydroxyphenyl)-6,8-dihydroxy-3,4-dihydroisochromen-1-one

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(3,4-dihydroxyphenyl)-6,8-dihydroxy-isochroman-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H12O6/c16-9-3-8-5-13(7-1-2-10(17)11(18)4-7)21-15(20)14(8)12(19)6-9/h1-4,6,13,16-19H,5H2

> <PUBCHEM_IUPAC_INCHIKEY>
NNFSGOSBNORREV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
288.06338810

> <PUBCHEM_MOLECULAR_FORMULA>
C15H12O6

> <PUBCHEM_MOLECULAR_WEIGHT>
288.25

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(OC(=O)C2=C1C=C(C=C2O)O)C3=CC(=C(C=C3)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C(OC(=O)C2=C1C=C(C=C2O)O)C3=CC(=C(C=C3)O)O

> <PUBCHEM_CACTVS_TPSA>
107

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
288.06338810

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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  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  3
9  11  8
9  13  8

$$$$