Mrv2104 02202308552D          

 20 22  0  0  0  0            999 V2000
   10.7807   -6.1087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7807   -6.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0661   -5.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4952   -5.6961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4952   -7.3460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0661   -7.3460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3517   -6.1087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2096   -6.1087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2096   -6.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4952   -8.1711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3517   -6.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9241   -7.3460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6386   -6.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9241   -8.1711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3531   -7.3460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6386   -8.5837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3531   -8.1711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0675   -8.5837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6373   -5.6961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0661   -4.8711    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
  3 20  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001773

> <DATABASE_NAME>
phytohub

> <SMILES>
OC1=CC=C(C=C1)C1=COC2=C(C=CC(O)=C2O)C1=O

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

> <INCHI_KEY>
BMZFZTMWBCFKSS-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>
-0.6765451796280052

> <JCHEM_AVERAGE_POLARIZABILITY>
26.668581019521618

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7,8-dihydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one

> <ALOGPS_LOGP>
3.09

> <JCHEM_LOGP>
2.4268723896666664

> <ALOGPS_LOGS>
-3.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.964902814600421

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.7007541937492885

> <JCHEM_PKA_STRONGEST_BASIC>
-5.390418760554791

> <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

> <JCHEM_REFRACTIVITY>
71.68290000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.29e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-hydroxydaidzein

> <JCHEM_VEBER_RULE>
0

$$$$