5281605
  -OEChem-12152013053D

 30 32  0     0  0  0  0  0  0999 V2000
    0.4895    0.8121   -0.0497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4425   -2.0081    0.1208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0032    0.2257   -0.0315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8441    2.7306   -0.1903 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0157   -2.9664    0.1876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4494   -0.6482    0.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8683    0.6161   -0.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3175   -0.2970    0.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8391   -0.7881    0.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5742   -1.8277    0.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8789   -1.5637    0.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7581    0.0266    0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6759    1.7510   -0.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6445    0.3488   -0.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0644    1.6155   -0.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6711   -0.8734   -0.5451 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2148    1.2343    0.5441 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0318   -0.5676   -0.5666 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5755    1.5403    0.5223 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4841    0.6393   -0.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5280   -2.4280    0.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2261    2.7386   -0.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3569   -1.8136   -0.9906 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5301    1.9512    0.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7391   -1.2666   -1.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9282    2.4791    0.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5435    0.8777   -0.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7823   -2.7156    0.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2255   -0.7196    0.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7766    2.4531   -0.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 28  1  0  0  0  0
  3 14  1  0  0  0  0
  3 29  1  0  0  0  0
  4 15  1  0  0  0  0
  4 30  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 13  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 14  2  0  0  0  0
 10 11  1  0  0  0  0
 11 21  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 15  2  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 16 18  1  0  0  0  0
 16 23  1  0  0  0  0
 17 19  2  0  0  0  0
 17 24  1  0  0  0  0
 18 20  2  0  0  0  0
 18 25  1  0  0  0  0
 19 20  1  0  0  0  0
 19 26  1  0  0  0  0
 20 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16101

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC1=CC2=C(C(O)=C1O)C(=O)C=C(O2)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H10O5/c16-9-6-11(8-4-2-1-3-5-8)20-12-7-10(17)14(18)15(19)13(9)12/h1-7,17-19H

> <INCHI_KEY>
FXNFHKRTJBSTCS-UHFFFAOYSA-N

> <FORMULA>
C15H10O5

> <MOLECULAR_WEIGHT>
270.24

> <EXACT_MASS>
270.052823422

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.6767419035845763

> <JCHEM_AVERAGE_POLARIZABILITY>
26.657895547296782

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,6,7-trihydroxy-2-phenyl-4H-chromen-4-one

> <ALOGPS_LOGP>
3.19

> <JCHEM_LOGP>
2.706689133666666

> <ALOGPS_LOGS>
-3.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.345448520102478

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.755033160681343

> <JCHEM_PKA_STRONGEST_BASIC>
-5.3675431356589005

> <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

> <JCHEM_REFRACTIVITY>
72.91390000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.53e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methoxy-4-[(1E)-3-[4-(nitrooxy)butoxy]-3-oxoprop-1-en-1-yl]phenyl (4R)-4-[(1R,3aS,3bR,4S,5aS,7R,9aS,9bS,11aR)-4,7-dihydroxy-9a,11a-dimethyl-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoate

> <JCHEM_VEBER_RULE>
0

$$$$