Mrv0541 02231220332D          

 22 24  0  0  0  0            999 V2000
   17.6254   -3.3033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2053   -2.9228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5696   -7.5616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5887   -7.1828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4858   -4.6308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7322   -4.2953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0379   -4.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6573   -5.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0178   -4.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8183   -3.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4419   -5.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0178   -5.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6135   -6.4997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0549   -5.1407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3032   -5.9452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7322   -5.9452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3981   -6.7547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8396   -5.3956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3032   -6.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7322   -6.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0111   -6.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0178   -7.1828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3 17  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 22  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3967

> <DATABASE_NAME>
t3db

> <SMILES>
OC1=CC=CC(CC2COC(=O)C2CC2=CC(O)=CC=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H18O4/c19-15-5-1-3-12(8-15)7-14-11-22-18(21)17(14)10-13-4-2-6-16(20)9-13/h1-6,8-9,14,17,19-20H,7,10-11H2

> <INCHI_KEY>
HVDGDHBAMCBBLR-UHFFFAOYSA-N

> <FORMULA>
C18H18O4

> <MOLECULAR_WEIGHT>
298.3331

> <EXACT_MASS>
298.120509064

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
30.76869178505538

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,4-bis[(3-hydroxyphenyl)methyl]oxolan-2-one

> <ALOGPS_LOGP>
3.20

> <JCHEM_LOGP>
3.607125042333333

> <ALOGPS_LOGS>
-4.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.765099955610825

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.163039070788626

> <JCHEM_PKA_STRONGEST_BASIC>
-5.9640436366683405

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
82.70800000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.24e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
HPMF

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3967

> <NAME>
Enterolactone

> <CAS>
76543-15-2

> <SYNONYMS>
2,3-Bis(3'-hydroxybenzyl)butyrolactone; 3,4-Bis((3-hydroxyphenyl)methyl)dihydro-2-(3H)-furanone; Dihydro-3,4-bis((3-hydroxyphenyl)methyl)-2(3H)-Furanone

> <TYPES>
Organic Compound; Ether; Ester; Food Toxin; Mammal Toxin; Metabolite; Industrial/Workplace Toxin; Animal Toxin; Natural Compound

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