Mrv1718010261720042D          

 16 18  0  0  0  0            999 V2000
    3.9535    1.4268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1339    1.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6422    1.9946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9700    2.7516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8226    1.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4948    1.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6753    1.0482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1443    0.9536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1835    1.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5113    2.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0196    3.1302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3309    2.5624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9865    0.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6587   -0.2766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8061    0.5751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2978   -0.0874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
  2 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01639

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DBMET01639

> <NAME>
Coumarin 3,4-epoxide

$$$$