Herniarin
  Mrv2104 06072104202D          

 13 14  0  0  0  0            999 V2000
    0.0000   -0.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4300   -0.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4300   -1.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1450   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8549   -1.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5700   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2849   -1.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2849   -0.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9999    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5700    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8549   -0.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1450    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 13  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000257

> <DATABASE_NAME>
phytohub

> <SMILES>
COC1=CC2=C(C=CC(=O)O2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H8O3/c1-12-8-4-2-7-3-5-10(11)13-9(7)6-8/h2-6H,1H3

> <INCHI_KEY>
LIIALPBMIOVAHH-UHFFFAOYSA-N

> <FORMULA>
C10H8O3

> <MOLECULAR_WEIGHT>
176.171

> <EXACT_MASS>
176.047344118

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.4654272390294018e-12

> <JCHEM_AVERAGE_POLARIZABILITY>
17.42684270138301

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.88

> <JCHEM_LOGP>
1.6256883496666668

> <ALOGPS_LOGS>
-2.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.830651313921493

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
48.01180000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.99e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methylumbelliferone

> <JCHEM_VEBER_RULE>
1

$$$$