Sphondin 
  Mrv1572001071617272D          
 
 16 18  0  0  0  0            999 V2000
   18.6450  -14.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6450  -15.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3462  -15.4275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0887  -15.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0887  -14.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3462  -13.7775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7900  -15.4275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4912  -15.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4912  -14.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7900  -13.7775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2337  -15.4275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0262  -15.5512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3562  -16.3350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1812  -16.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9437  -13.7775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2425  -14.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  8 11  2  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  3 14  1  0  0  0  0
  1 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0819

> <DATABASE_NAME>
t3db

> <SMILES>
COC1=C2OC=CC2=C2OC(=O)C=CC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H8O4/c1-14-9-6-7-2-3-10(13)16-11(7)8-4-5-15-12(8)9/h2-6H,1H3

> <INCHI_KEY>
DLCJNIBLOSKIQW-UHFFFAOYSA-N

> <FORMULA>
C12H8O4

> <MOLECULAR_WEIGHT>
216.192

> <EXACT_MASS>
216.042258738

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
20.980407738407216

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-methoxy-2H-furo[2,3-h]chromen-2-one

> <ALOGPS_LOGP>
2.07

> <JCHEM_LOGP>
1.7848117503333332

> <ALOGPS_LOGS>
-3.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9338859622322193

> <JCHEM_POLAR_SURFACE_AREA>
48.67

> <JCHEM_REFRACTIVITY>
56.85290000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.56e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-methoxyfuro[2,3-h]chromen-2-one

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0819

> <NAME>
Sphondin

> <CAS>
483-66-9

> <SYNONYMS>
6-Methoxy-2H-furo(2,3-h)-1-benzopyran-2-one; 6-Methoxy-2H-furo[2,3-H]chromen-2-one; 6-Methoxyfuro[2,3-h]chromen-2-one

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Ether; Ester; Food Toxin; Furocoumarin; Plant Toxin; Natural Compound

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