Mrv2104 02152315062D          

 21 23  0  0  0  0            999 V2000
   -3.9955    2.1196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7100    1.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7100    0.8820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9955    0.4696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2810    0.8820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2810    1.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5664    0.4695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8520    0.8821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8519    1.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5665    2.1196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4687    0.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1832    0.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1832   -0.7920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4687   -1.2044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2457   -0.7920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2457    0.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4245    2.1196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4244    0.4694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9955   -0.3553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9601   -1.2046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5663   -0.3554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  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
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  5  7  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
  8 12  1  0  0  0  0
 15 20  1  0  0  0  0
  4 19  1  0  0  0  0
  3 18  1  0  0  0  0
  2 17  1  0  0  0  0
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
  7 21  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002599

> <DATABASE_NAME>
phytohub

> <SMILES>
OC1=CC=C(C=C1)C1=COC2=C(C(O)=C(O)C(O)=C2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)9-6-21-11-5-10(17)14(19)15(20)12(11)13(9)18/h1-6,16-17,19-20H

> <INCHI_KEY>
HDXSEWOOSVMREY-UHFFFAOYSA-N

> <FORMULA>
C15H10O6

> <MOLECULAR_WEIGHT>
286.239

> <EXACT_MASS>
286.047738042

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.7167428334346365

> <JCHEM_AVERAGE_POLARIZABILITY>
27.508249558268677

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,6,7-trihydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one

> <ALOGPS_LOGP>
2.71

> <JCHEM_LOGP>
2.773307068

> <ALOGPS_LOGS>
-3.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.227142471438373

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.724163382173995

> <JCHEM_PKA_STRONGEST_BASIC>
-5.330926485602976

> <JCHEM_POLAR_SURFACE_AREA>
107.22

> <JCHEM_REFRACTIVITY>
73.6638

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.64e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-hydroxygenistein

> <JCHEM_VEBER_RULE>
0

$$$$