Mrv2104 06072104342D          

 20 22  0  0  0  0            999 V2000
   -3.7275    0.6464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4419    0.2339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4419   -0.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7275   -1.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0129   -0.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0129    0.2339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2983   -1.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5839   -0.5910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5838    0.2339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2984    0.6464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2982   -1.8287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8694    0.6464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1548    0.2339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5595    0.6465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5596    1.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1546    1.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8694    1.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741    1.8839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1565    0.6464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7275   -1.8287    0.0000 O   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
  6  1  1  0  0  0  0
  9 10  1  0  0  0  0
  5  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 11  2  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
  9 12  1  0  0  0  0
 15 18  1  0  0  0  0
  2 19  1  0  0  0  0
  4 20  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001904

> <DATABASE_NAME>
phytohub

> <SMILES>
OC1=CC=C(C=C1)C1CC2=C(C(O)=CC(O)=C2)C(=O)O1

> <INCHI_IDENTIFIER>
InChI=1/C15H12O5/c16-10-3-1-8(2-4-10)13-6-9-5-11(17)7-12(18)14(9)15(19)20-13/h1-5,7,13,16-18H,6H2

> <INCHI_KEY>
WMAITHDYVBQITD-UHFFFAOYNA-N

> <FORMULA>
C15H12O5

> <MOLECULAR_WEIGHT>
272.256

> <EXACT_MASS>
272.068473486

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.037626368099215296

> <JCHEM_AVERAGE_POLARIZABILITY>
27.08649670010925

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6,8-dihydroxy-3-(4-hydroxyphenyl)-3,4-dihydro-1H-2-benzopyran-1-one

> <ALOGPS_LOGP>
2.14

> <JCHEM_LOGP>
3.3401555086666668

> <ALOGPS_LOGS>
-3.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.462500017162025

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.459881804053804

> <JCHEM_PKA_STRONGEST_BASIC>
-4.010856615539103

> <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

> <JCHEM_REFRACTIVITY>
71.61840000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.64e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
thunberginol C

> <JCHEM_VEBER_RULE>
0

$$$$