YZ9
  Mrv0541 02231216252D          

 17 18  0  0  0  0            999 V2000
    3.0954   -0.1385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3809   -0.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9520   -1.3760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6665   -0.1385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9059   -0.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4770   -0.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9059    1.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4770    1.0990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1914   -0.1385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1914    0.6865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2375    0.6865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9520   -0.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3348    1.0990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9520    1.0990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6204   -0.1385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2375   -0.1385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6204    0.6865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  4  1  0  0  0  0
  3 12  2  0  0  0  0
  4 12  1  0  0  0  0
  5  9  2  0  0  0  0
  5 15  1  0  0  0  0
  6  9  1  0  0  0  0
  6 16  2  0  0  0  0
  7 10  2  0  0  0  0
  7 17  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 11 14  2  0  0  0  0
 11 16  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 15 17  2  0  0  0  0
M  END
> <DATABASE_ID>
DB02728

> <DATABASE_NAME>
drugbank

> <SMILES>
CCOC(=O)C1=CC2=CC=C(O)C=C2OC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H10O5/c1-2-16-11(14)9-5-7-3-4-8(13)6-10(7)17-12(9)15/h3-6,13H,2H2,1H3

> <INCHI_KEY>
IETDBZQIWIJQJG-UHFFFAOYSA-N

> <FORMULA>
C12H10O5

> <MOLECULAR_WEIGHT>
234.2048

> <EXACT_MASS>
234.05282343

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.17541652480517125

> <JCHEM_AVERAGE_POLARIZABILITY>
22.58852396589818

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 7-hydroxy-2-oxo-2H-chromene-3-carboxylate

> <ALOGPS_LOGP>
2.34

> <JCHEM_LOGP>
1.8030727259999995

> <ALOGPS_LOGS>
-2.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.6721641243059775

> <JCHEM_PKA_STRONGEST_BASIC>
-6.9592080791066895

> <JCHEM_POLAR_SURFACE_AREA>
72.83000000000001

> <JCHEM_REFRACTIVITY>
59.121500000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.06e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02728

> <SECONDARY_ACCESSION_NUMBERS>
EXPT03279

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
7-Hydroxy-2-Oxo-Chromene-3-Carboxylic Acid Ethyl Ester

$$$$