Mrv2104 02202309022D          

 20 22  0  0  0  0            999 V2000
   10.7808   -6.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7808   -6.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0663   -5.6962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4954   -5.6962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4954   -7.3461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0663   -7.3461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3518   -6.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2098   -6.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2098   -6.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4954   -8.1713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3518   -6.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9243   -7.3461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6388   -6.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9243   -8.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3533   -7.3461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6388   -8.5837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3533   -8.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0677   -8.5837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6374   -5.6962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0676   -6.9336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  7 19  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  0  0  0  0
 16 17  1  0  0  0  0
 15 20  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001772

> <DATABASE_NAME>
phytohub

> <SMILES>
OC1=CC2=C(C=C1)C(=O)C(=CO2)C1=CC(O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H10O5/c16-9-2-3-10-14(6-9)20-7-11(15(10)19)8-1-4-12(17)13(18)5-8/h1-7,16-18H

> <INCHI_KEY>
DDKGKOOLFLYZDL-UHFFFAOYSA-N

> <FORMULA>
C15H10O5

> <MOLECULAR_WEIGHT>
270.24

> <EXACT_MASS>
270.052823422

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.7908358873628436

> <JCHEM_AVERAGE_POLARIZABILITY>
26.667569831936063

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(3,4-dihydroxyphenyl)-7-hydroxy-4H-chromen-4-one

> <ALOGPS_LOGP>
3.05

> <JCHEM_LOGP>
2.4268723896666664

> <ALOGPS_LOGS>
-3.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.676157020101588

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.4751111499991385

> <JCHEM_PKA_STRONGEST_BASIC>
-5.33620244110205

> <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

> <JCHEM_REFRACTIVITY>
71.68290000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.06e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3',4',7-trihydroxyisoflavone

> <JCHEM_VEBER_RULE>
0

$$$$