Mrv2104 06072104292D          

 20 22  0  0  0  0            999 V2000
   -2.3956    0.3491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6811   -0.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9667    0.3491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2522   -0.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2522   -0.8884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1767   -0.8884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8912   -1.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6057   -0.8884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6057   -0.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8912    0.3491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1767   -0.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4623    0.3491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4623    1.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2522    1.5866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9667    1.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6811    1.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3956    1.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1101    1.5866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3202   -1.3009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3202   -2.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 17  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 15  2  0  0  0  0
  4  5  2  0  0  0  0
  4 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001364

> <DATABASE_NAME>
phytohub

> <SMILES>
COC1=CC=C(C=C1)C1COC2=C(C=CC(O)=C2)C1=O

> <INCHI_IDENTIFIER>
InChI=1/C16H14O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-8,14,17H,9H2,1H3

> <INCHI_KEY>
INYISIYHXQDCPK-UHFFFAOYNA-N

> <FORMULA>
C16H14O4

> <MOLECULAR_WEIGHT>
270.284

> <EXACT_MASS>
270.089208931

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.14129230807711085

> <JCHEM_AVERAGE_POLARIZABILITY>
27.789397238488732

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-hydroxy-3-(4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one

> <ALOGPS_LOGP>
3.01

> <JCHEM_LOGP>
2.527117491666666

> <ALOGPS_LOGS>
-3.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.743181573513878

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.783726898189255

> <JCHEM_PKA_STRONGEST_BASIC>
-4.562453771107251

> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

> <JCHEM_REFRACTIVITY>
74.1779

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.44e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dihydroformononetin

> <JCHEM_VEBER_RULE>
0

$$$$