126771
  -OEChem-10261720043D

 18 20  0     1  0  0  0  0  0999 V2000
   -1.6136   -1.5608    0.7970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8062    1.3290    0.0085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1066    1.2496    0.0016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6832   -1.5358   -0.2986 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9861   -0.7892   -0.3526 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5490   -0.7106   -0.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0361    0.6631   -0.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4559    0.6799   -0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8338   -1.2707   -0.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5792    1.4975    0.1189 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9708   -0.4673   -0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8429    0.9153    0.1234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6171   -2.4392   -0.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7626   -1.1912   -0.9929 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9568   -2.3469   -0.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4750    2.5733    0.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9570   -0.9230    0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7280    1.5358    0.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  2  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01639

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]C1=C([H])C2=C(C3OC3C(=O)O2)C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C9H6O3/c10-9-8-7(12-8)5-3-1-2-4-6(5)11-9/h1-4,7-8H

> <INCHI_KEY>
YGDJSRSAEUNWRE-UHFFFAOYSA-N

> <FORMULA>
C9H6O3

> <MOLECULAR_WEIGHT>
162.144

> <EXACT_MASS>
162.031694053

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
15.099054880477027

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,6-dioxatricyclo[5.4.0.0^{2,4}]undeca-1(7),8,10-trien-5-one

> <ALOGPS_LOGP>
1.01

> <JCHEM_LOGP>
1.2578109636666666

> <ALOGPS_LOGS>
-0.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.312300988596412

> <JCHEM_POLAR_SURFACE_AREA>
38.83

> <JCHEM_REFRACTIVITY>
39.64490000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.93e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,6-dioxatricyclo[5.4.0.0^{2,4}]undeca-1(7),8,10-trien-5-one

> <JCHEM_VEBER_RULE>
1

$$$$