GEN
  Mrv0541 02231215372D          

 20 22  0  0  0  0            999 V2000
   -1.7922   -1.4003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5067   -0.9878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2212   -1.4003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5067   -0.1628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7922    0.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7922    1.0747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0778   -0.1628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3633    0.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3633    1.0747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3512   -0.1628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3512   -0.9878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3633   -1.4003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0778   -0.9878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0656    0.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0656    1.0747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7801    1.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4946    1.0747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2091    1.4872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4946    0.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7801   -0.1628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 13  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  2  0  0  0  0
 14 20  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
> <DATABASE_ID>
DB01645

> <DATABASE_NAME>
drugbank

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

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

> <INCHI_KEY>
InChIKey=TZBJGXHYKVUXJN-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
26.58861830751393

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
270.05282343

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H10O5

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.04

> <JCHEM_LOGP>
3.076872389666666

> <ALOGPS_LOGS>
-3.34

> <JCHEM_MASS>
270.2369

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.793899877330144

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.606448467218713

> <JCHEM_PKA_STRONGEST_BASIC>
-5.1790473395403795

> <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

> <JCHEM_REFRACTIVITY>
71.68290000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.23e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
genistein

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01645

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Genistein

> <BRANDS>
Prunetol; Sophoricol

$$$$