Mrv2104 06072104322D          

 18 20  0  0  1  0            999 V2000
   14.5096   -8.9390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5096   -9.7640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2239  -10.1765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9385   -9.7640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9385   -8.9390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2239   -8.5264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6529  -10.1765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3673   -9.7640    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.3673   -8.9390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6529   -8.5264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0833  -10.1774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7949   -8.5264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0833  -11.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7978  -11.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5123  -11.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5123  -10.1774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7978   -9.7649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2284  -11.4149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  6  0  0  0
  1 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 11 17  1  0  0  0  0
 15 18  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001774

> <DATABASE_NAME>
phytohub

> <SMILES>
OC1=CC=C(C=C1)[C@H]1COC2=CC(O)=CC=C2C1

> <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>
242.274

> <EXACT_MASS>
242.094294311

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0030249952910723706

> <JCHEM_AVERAGE_POLARIZABILITY>
25.74821821058413

> <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>
(-)-equol

> <JCHEM_VEBER_RULE>
0

$$$$