5280443
  -OEChem-10051721013D

 30 32  0     0  0  0  0  0  0999 V2000
   -0.0681    0.7800   -0.0476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1237   -1.8702    0.1093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7265   -2.9343    0.1829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3310    2.8645   -0.1990 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2534    0.6490   -0.0391 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0651   -0.6003    0.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4328    0.6394   -0.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7138   -0.3621    0.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1664   -0.0973    0.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2389   -1.8145    0.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2238   -1.6099    0.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4593   -0.6835    0.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1933    1.8062   -0.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5862    1.7275   -0.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2176    0.4853   -0.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0430   -1.0335   -0.5363 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6702    1.0909    0.5521 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4151   -0.7831   -0.5550 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0423    1.3414    0.5331 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9148    0.4043   -0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8368   -2.5001    0.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7039    2.7750   -0.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3033    0.4227   -0.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6918   -1.9600   -0.9827 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0141    1.8350    0.9973 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0842   -1.5187   -0.9936 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4259    2.2675    0.9526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4973   -2.6081    0.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2737    2.6256   -0.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7054   -0.1037   -0.4576 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 12  1  0  0  0  0
  2 28  1  0  0  0  0
  3 10  2  0  0  0  0
  4 14  1  0  0  0  0
  4 29  1  0  0  0  0
  5 20  1  0  0  0  0
  5 30  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  9 16  2  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 11 21  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  2  0  0  0  0
 15 23  1  0  0  0  0
 16 18  1  0  0  0  0
 16 24  1  0  0  0  0
 17 19  2  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 20  1  0  0  0  0
 19 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07352

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC1=CC=C(C=C1)C1=CC(=O)C2=C(O)C=C(O)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H

> <INCHI_KEY>
KZNIFHPLKGYRTM-UHFFFAOYSA-N

> <FORMULA>
C15H10O5

> <MOLECULAR_WEIGHT>
270.2369

> <EXACT_MASS>
270.05282343

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.8137248058796386

> <JCHEM_AVERAGE_POLARIZABILITY>
26.78231868537869

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.07

> <JCHEM_LOGP>
2.706689133666666

> <ALOGPS_LOGS>
-3.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.074380558917767

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.574691761170129

> <JCHEM_PKA_STRONGEST_BASIC>
-5.381179969028222

> <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

> <JCHEM_REFRACTIVITY>
72.91390000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$