HOM
  Mrv0541 02241213432D          

 16 17  0  0  0  0            999 V2000
   -0.4969   -0.0587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4969    0.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9320    0.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6465    1.1788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3610    0.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3610   -0.0587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6465   -0.4712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9320   -0.0587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2176   -0.4712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2114   -0.4712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9259   -0.0587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2176   -1.2962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2114    1.1788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2176    1.1788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0754    1.1788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6403   -0.4712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  2  0  0  0  0
  1 10  1  0  0  0  0
  2 13  2  0  0  0  0
  2 14  1  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 11 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07908

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=C(CCO)C(=O)OC2=CC(O)=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C12H12O4/c1-7-9-3-2-8(14)6-11(9)16-12(15)10(7)4-5-13/h2-3,6,13-14H,4-5H2,1H3

> <INCHI_KEY>
VCGFYFKJZGIZMX-UHFFFAOYSA-N

> <FORMULA>
C12H12O4

> <MOLECULAR_WEIGHT>
220.2213

> <EXACT_MASS>
220.073558872

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.14399957145138154

> <JCHEM_AVERAGE_POLARIZABILITY>
22.468684988831004

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-hydroxy-3-(2-hydroxyethyl)-4-methyl-2H-chromen-2-one

> <ALOGPS_LOGP>
1.35

> <JCHEM_LOGP>
1.1826294363333334

> <ALOGPS_LOGS>
-2.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.908187272631947

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.774112782249373

> <JCHEM_PKA_STRONGEST_BASIC>
-2.4015588884280907

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
58.69830000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.52e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07908

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
7-HYDROXY-4-METHYL-3-(2-HYDROXY-ETHYL)COUMARIN

$$$$