Biochanin A
  Mrv2104 06072104202D          

 21 23  0  0  0  0            999 V2000
    4.1848   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1848   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4703   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4703   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7559   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0414   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0414   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7559   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3269   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3269   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6125    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1020   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8165    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5310   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2454    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5310   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8165   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8165   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1020   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6125   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6125   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  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
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  6  9  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  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 12 19  1  0  0  0  0
 19 20  1  0  0  0  0
  9 20  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000220

> <DATABASE_NAME>
phytohub

> <SMILES>
COC1=CC=C(C=C1)C1=COC2=CC(O)=CC(O)=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3

> <INCHI_KEY>
WUADCCWRTIWANL-UHFFFAOYSA-N

> <FORMULA>
C16H12O5

> <MOLECULAR_WEIGHT>
284.267

> <EXACT_MASS>
284.068473486

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.7991640824274852

> <JCHEM_AVERAGE_POLARIZABILITY>
28.67070117912462

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,7-dihydroxy-3-(4-methoxyphenyl)-4H-chromen-4-one

> <ALOGPS_LOGP>
3.44

> <JCHEM_LOGP>
3.2227664456666663

> <ALOGPS_LOGS>
-3.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.149242145390627

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.5479486099736

> <JCHEM_PKA_STRONGEST_BASIC>
-4.716057035165476

> <JCHEM_POLAR_SURFACE_AREA>
75.99000000000001

> <JCHEM_REFRACTIVITY>
76.16519999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.83e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biochanin

> <JCHEM_VEBER_RULE>
0

$$$$