5280666
  -OEChem-12012214253D

 34 36  0     0  0  0  0  0  0999 V2000
   -0.4465    0.5696   -0.2647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7383   -1.5556    0.4831 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3563    1.9082    0.3518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4654   -2.8610    0.6034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4695    3.0770   -0.5279 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8166   -0.2837   -0.5370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5673   -0.5501    0.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2158   -0.6288   -0.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8153    0.5859   -0.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6839   -0.5350   -0.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8689   -1.8250    0.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3962   -1.7895    0.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9597   -0.4748    0.1990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4533    1.8071   -0.3927 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    0.6536    0.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4212   -1.6345   -0.6200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8440    1.8866   -0.3148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5954    0.7481   -0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7290    0.7422    0.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8080   -1.5459   -0.7408 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4619   -0.3575   -0.4152 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7848    2.0631    1.7033 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1243   -2.7223    0.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8704    2.6953   -0.6230 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7900    1.5203    0.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9474   -2.5702   -0.9043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6795    0.8088    0.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3666   -2.4085   -1.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1901   -2.3440    0.6172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4293    2.9501   -0.4353 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1530   -1.1383   -0.8571 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5047    1.2834    1.9716 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9274    2.0331    2.3830 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2727    3.0370    1.7985 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 29  1  0  0  0  0
  3 19  1  0  0  0  0
  3 22  1  0  0  0  0
  4 11  2  0  0  0  0
  5 17  1  0  0  0  0
  5 30  1  0  0  0  0
  6 21  1  0  0  0  0
  6 31  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  2  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  9 14  2  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
 12 23  1  0  0  0  0
 13 18  1  0  0  0  0
 14 17  1  0  0  0  0
 14 24  1  0  0  0  0
 15 19  1  0  0  0  0
 15 25  1  0  0  0  0
 16 20  2  0  0  0  0
 16 26  1  0  0  0  0
 17 18  2  0  0  0  0
 18 27  1  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 20 28  1  0  0  0  0
 22 32  1  0  0  0  0
 22 33  1  0  0  0  0
 22 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB17283

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=CC(=CC=C1O)C1=CC(=O)C2=C(O)C=C(O)C=C2O1

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

> <INCHI_KEY>
SCZVLDHREVKTSH-UHFFFAOYSA-N

> <FORMULA>
C16H12O6

> <MOLECULAR_WEIGHT>
300.266

> <EXACT_MASS>
300.063388106

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.2405612058994975e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
29.73598011805072

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.07

> <JCHEM_LOGP>
2.5490178679999995

> <ALOGPS_LOGS>
-3.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.14181552404803

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.57670924840807

> <JCHEM_PKA_STRONGEST_BASIC>
-4.77407043443259

> <JCHEM_POLAR_SURFACE_AREA>
96.22000000000001

> <JCHEM_REFRACTIVITY>
79.37710000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.84e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chrysoeriol

> <JCHEM_VEBER_RULE>
0

$$$$