5281654
  -OEChem-03162219473D

 35 37  0     0  0  0  0  0  0999 V2000
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    0.5296    2.6164   -0.3413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6067    1.7783    0.2138 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5824   -0.5629    1.7143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2281    2.8316   -0.0501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8278   -2.9639    0.2977 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6822   -0.8961   -0.8167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5610    0.4980    0.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2027    0.2460   -0.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9372   -0.7467   -0.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6384   -0.0531   -0.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2748    1.5037   -0.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7360    1.7115   -0.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9483    0.5871    0.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6979   -1.9125    0.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4457   -0.1692    0.7394 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1911   -0.2201   -1.6626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0832   -1.8278    0.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7069   -0.5804    0.2551 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8046   -0.4521    0.6013 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5499   -0.5030   -1.8007 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3566   -0.6190   -0.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2059    0.6281    2.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2143   -2.8855    0.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0223   -0.0417    1.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5748   -0.1331   -2.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7867   -0.5126    0.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9739   -0.6320   -2.7929 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0808   -0.9808    0.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8196    0.3703    3.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 29  1  0  0  0  0
  3 14  1  0  0  0  0
  3 30  1  0  0  0  0
  4 20  1  0  0  0  0
  4 23  1  0  0  0  0
  5 13  2  0  0  0  0
  6 18  1  0  0  0  0
  6 31  1  0  0  0  0
  7 22  1  0  0  0  0
  7 32  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
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 23 34  1  0  0  0  0
 23 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16767

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=C(O)C=CC(=C1)C1=C(O)C(=O)C2=C(O)C=C(O)C=C2O1

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

> <INCHI_KEY>
IZQSVPBOUDKVDZ-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>
0.0020638123981736906

> <JCHEM_AVERAGE_POLARIZABILITY>
30.52367511972747

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-chromen-4-one

> <ALOGPS_LOGP>
1.96

> <JCHEM_LOGP>
2.30219352

> <ALOGPS_LOGS>
-3.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.911190018691145

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.381413988597494

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9548376558370353

> <JCHEM_POLAR_SURFACE_AREA>
116.45

> <JCHEM_REFRACTIVITY>
81.34450000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.49e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isorhamnetin

> <JCHEM_VEBER_RULE>
0

$$$$