5281691
  -OEChem-03162223393D

 35 37  0     0  0  0  0  0  0999 V2000
   -0.1207   -0.7328   -0.1318 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1967    2.7091   -0.0576 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4979   -2.5655   -0.0179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0026    2.1531    0.1684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5565    3.0740    0.0931 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9359   -0.8082    2.0412 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1597   -1.0770   -0.4400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0255    0.7639    0.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4718   -0.5119   -0.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7304    0.3609   -0.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1527   -0.0159   -0.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1282    1.9294    0.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3246    1.6420   -0.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4112    0.9287    0.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3017   -1.6332   -0.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6857   -1.4729   -0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2391   -0.1944    0.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8852   -0.2379    0.9735 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7677   -0.1507   -1.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2314   -0.5943    0.8949 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1139   -0.5071   -1.5167 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8457   -0.7289   -0.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9032   -2.3304    0.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8730   -2.6302   -0.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3071   -0.0097    0.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4138   -0.1356    1.9486 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2100    0.0185   -2.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5866   -0.6104   -2.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6643    3.5219   -0.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3336    2.8546    0.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1831   -1.8530    1.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3955   -3.3082    0.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2640   -1.7724   -0.8156 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7071   -1.3666    1.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6134   -0.8597    0.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 13  1  0  0  0  0
  2 29  1  0  0  0  0
  3 16  1  0  0  0  0
  3 23  1  0  0  0  0
  4 14  1  0  0  0  0
  4 30  1  0  0  0  0
  5 12  2  0  0  0  0
  6 20  1  0  0  0  0
  6 34  1  0  0  0  0
  7 22  1  0  0  0  0
  7 35  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  2  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
 11 18  2  0  0  0  0
 11 19  1  0  0  0  0
 12 13  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 15 24  1  0  0  0  0
 16 17  2  0  0  0  0
 17 25  1  0  0  0  0
 18 20  1  0  0  0  0
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 19 21  2  0  0  0  0
 19 27  1  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 21 28  1  0  0  0  0
 23 31  1  0  0  0  0
 23 32  1  0  0  0  0
 23 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16772

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/JGUZGNYPMHHYRK-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
COC1=CC2=C(C(O)=C1)C(=O)C(O)=C(O2)C1=CC(O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H12O7/c1-22-8-5-11(19)13-12(6-8)23-16(15(21)14(13)20)7-2-3-9(17)10(18)4-7/h2-6,17-19,21H,1H3

> <INCHI_KEY>
JGUZGNYPMHHYRK-UHFFFAOYSA-N

> <FORMULA>
C16H12O7

> <MOLECULAR_WEIGHT>
316.265

> <EXACT_MASS>
316.058302726

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.4646194944632772

> <JCHEM_AVERAGE_POLARIZABILITY>
30.623874869288592

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-methoxy-4H-chromen-4-one

> <ALOGPS_LOGP>
1.97

> <JCHEM_LOGP>
2.30219352

> <ALOGPS_LOGS>
-3.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.477300408625245

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.12884478998072

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9555523339879035

> <JCHEM_POLAR_SURFACE_AREA>
116.45000000000002

> <JCHEM_REFRACTIVITY>
81.3445

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.50e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bois d,arc

> <JCHEM_VEBER_RULE>
0

$$$$