5280567
  -OEChem-10051720563D

 21 22  0     0  0  0  0  0  0999 V2000
   -0.9058   -1.5311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8301   -0.9534    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1737   -1.8246    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0055    0.7354   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3667    1.2602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1923   -0.6477   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1489    1.5457    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4616   -1.2288   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3919    0.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6009    2.7425   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4280    0.9777    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5839   -0.4074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2112   -1.0650    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0730    2.6299    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5719   -2.3096   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4189    0.7492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1638    3.2054   -0.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1640    3.2055    0.8912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6690    2.9875   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2961    1.6320    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4881   -0.2371    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2 12  1  0  0  0  0
  2 21  1  0  0  0  0
  3 13  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  7 11  2  0  0  0  0
  7 14  1  0  0  0  0
  8 12  2  0  0  0  0
  8 15  1  0  0  0  0
  9 13  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07118

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=CC(=O)OC2=C1C=CC(O)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C10H8O3/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5,11H,1H3

> <INCHI_KEY>
HSHNITRMYYLLCV-UHFFFAOYSA-N

> <FORMULA>
C10H8O3

> <MOLECULAR_WEIGHT>
176.1687

> <EXACT_MASS>
176.047344122

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.1367870696821362

> <JCHEM_AVERAGE_POLARIZABILITY>
17.41709365800959

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-hydroxy-4-methyl-2H-chromen-2-one

> <ALOGPS_LOGP>
2.19

> <JCHEM_LOGP>
1.7791888986666664

> <ALOGPS_LOGS>
-1.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.800072891159978

> <JCHEM_PKA_STRONGEST_BASIC>
-6.950886758662731

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
47.81150000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.99e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$