323
  -OEChem-10051720393D

 17 18  0     0  0  0  0  0  0999 V2000
   -1.0575    1.1268    0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3191    0.7644   -0.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4475   -0.7862   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2469    0.5916    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7547   -1.2780   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7110   -1.6630    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3138    1.4878    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8349   -0.3906   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6145    0.9888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9433   -1.1484    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1815    0.3070   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9479   -2.3478   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5589   -2.7366    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1412    2.5596    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8507   -0.7758   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4587    1.6723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8129   -1.7966    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  6 10  2  0  0  0  0
  6 13  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  2  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04665

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
O=C1OC2=CC=CC=C2C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H

> <INCHI_KEY>
ZYGHJZDHTFUPRJ-UHFFFAOYSA-N

> <FORMULA>
C9H6O2

> <MOLECULAR_WEIGHT>
146.145

> <EXACT_MASS>
146.036779433

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
14.362215597078226

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2H-chromen-2-one

> <ALOGPS_LOGP>
1.72

> <JCHEM_LOGP>
1.783359615333333

> <ALOGPS_LOGS>
-2.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.940141845991088

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
41.54860000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.00e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
coumarin

> <JCHEM_VEBER_RULE>
1

$$$$