4MU
  Mrv0541 02241213122D          

 13 14  0  0  0  0            999 V2000
   -0.7173   -0.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4317   -0.4415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4317    0.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4262    0.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4262   -0.4415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7117   -0.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1406    0.7960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7117    0.7960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7117   -1.6790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0028   -0.4415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0028    0.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7173    0.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1462    0.7960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  3 12  2  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  8 11  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07118

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB07118

> <DRUG_GROUPS>
experimental; investigational

> <GENERIC_NAME>
Hymecromone

> <SYNONYMS>
4-methylumbelliferone; himecromona; Hymecromone

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