Mrv0541 02231219262D          

 18 20  0  0  1  0            999 V2000
   17.8634   -3.4800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7758   -3.4600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2909   -6.3675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1487   -4.7175    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.8634   -5.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1487   -3.8925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5778   -4.7175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4343   -5.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5778   -3.8925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3152   -5.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7199   -4.7175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4343   -5.9550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3152   -3.4514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0628   -4.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0628   -3.8753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0055   -5.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7199   -6.3675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0055   -5.9550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2 15  1  0  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  1  0  0  0
  5  7  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  2  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11674

> <DATABASE_NAME>
drugbank

> <SMILES>
OC1=CC=C(C=C1)[C@H]1COC2=C(C1)C=CC(O)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C15H14O3/c16-13-4-1-10(2-5-13)12-7-11-3-6-14(17)8-15(11)18-9-12/h1-6,8,12,16-17H,7,9H2/t12-/m1/s1

> <INCHI_KEY>
ADFCQWZHKCXPAJ-GFCCVEGCSA-N

> <FORMULA>
C15H14O3

> <MOLECULAR_WEIGHT>
242.2699

> <EXACT_MASS>
242.094294314

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0030249952910723706

> <JCHEM_AVERAGE_POLARIZABILITY>
25.814472608961456

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S)-3-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-ol

> <ALOGPS_LOGP>
2.91

> <JCHEM_LOGP>
3.1916778773333334

> <ALOGPS_LOGS>
-3.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.310681940578428

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.632070985862319

> <JCHEM_PKA_STRONGEST_BASIC>
-4.855539683956429

> <JCHEM_POLAR_SURFACE_AREA>
49.69

> <JCHEM_REFRACTIVITY>
68.96020000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.45e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11674

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Equol

> <SYNONYMS>
S-equol

$$$$