5281628
  -OEChem-04121817473D

 34 36  0     0  0  0  0  0  0999 V2000
    0.4549    0.7481   -0.0986 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0472    0.2736   -0.2234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5374   -1.9899   -0.0094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8330    2.7528   -0.3729 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1334   -2.9967    0.1312 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7760    0.7447    0.0685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5153   -0.6716   -0.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9063    0.5798   -0.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2574   -0.3768    0.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9071   -0.7832   -0.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6670   -1.8679    0.0636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6881    1.7301   -0.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6867    0.3690   -0.1909 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7910   -1.6335    0.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7045   -0.0827    0.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0787    1.6229   -0.2672 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6133   -1.0061   -0.4931 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1710    1.1203    0.5652 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9802   -0.7282   -0.4800 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5379    1.3982    0.5782 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4425    0.4739    0.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7285    0.3233    1.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2165    2.7078   -0.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4199   -2.5101    0.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2919   -1.9436   -0.9388 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4893    1.8549    0.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6746   -1.4543   -0.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8924    2.3354    0.9985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8937   -2.7098    0.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7695    2.4958   -0.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4442   -0.5281    1.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8034    0.2701    0.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5141    1.2604    1.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2532   -0.0027   -0.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 13  1  0  0  0  0
  2 22  1  0  0  0  0
  3 10  1  0  0  0  0
  3 29  1  0  0  0  0
  4 16  1  0  0  0  0
  4 30  1  0  0  0  0
  5 11  2  0  0  0  0
  6 21  1  0  0  0  0
  6 34  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 16  2  0  0  0  0
 12 23  1  0  0  0  0
 13 16  1  0  0  0  0
 14 24  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 25  1  0  0  0  0
 18 20  2  0  0  0  0
 18 26  1  0  0  0  0
 19 21  2  0  0  0  0
 19 27  1  0  0  0  0
 20 21  1  0  0  0  0
 20 28  1  0  0  0  0
 22 31  1  0  0  0  0
 22 32  1  0  0  0  0
 22 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14008

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=C(O)C2=C(OC(=CC2=O)C2=CC=C(O)C=C2)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C16H12O6/c1-21-16-11(19)7-13-14(15(16)20)10(18)6-12(22-13)8-2-4-9(17)5-3-8/h2-7,17,19-20H,1H3

> <INCHI_KEY>
IHFBPDAQLQOCBX-UHFFFAOYSA-N

> <FORMULA>
C16H12O6

> <MOLECULAR_WEIGHT>
300.2629

> <EXACT_MASS>
300.063388116

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
29.8473689017132

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-4H-chromen-4-one

> <ALOGPS_LOGP>
3.09

> <JCHEM_LOGP>
2.5490178679999995

> <ALOGPS_LOGS>
-3.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.412233301520281

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.091060147517393

> <JCHEM_PKA_STRONGEST_BASIC>
-4.811140617550587

> <JCHEM_POLAR_SURFACE_AREA>
96.22000000000001

> <JCHEM_REFRACTIVITY>
79.37710000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.91e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hispidulin

> <JCHEM_VEBER_RULE>
0

$$$$