Mrv1652309272007322D          

 26 28  0  0  0  0            999 V2000
 9997.8459 9999.1696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1319 9998.7563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8459 9997.5142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1319 9997.9256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.1248 9999.1696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.1248 9997.5142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.8380 9997.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.700510001.6453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.413710001.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.274110002.4698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.987010001.2348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.272510001.6472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.558010001.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.557910000.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2724 9999.9972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.987010000.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.4123 9997.9284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.4123 9998.7534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.6977 9999.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.6978 9997.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2725 9999.1659    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9998.5580 9998.7534    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9998.5580 9997.9283    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.2725 9997.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.9870 9997.9283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.9870 9998.7534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  4  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
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 12 10  1  0  0  0  0
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 20 17  1  0  0  0  0
 17  6  1  0  0  0  0
 18  5  1  0  0  0  0
 21 22  1  0  0  0  0
 21 26  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22  1  1  6  0  0  0
 21 15  1  1  0  0  0
 23  3  1  1  0  0  0
 19 26  2  0  0  0  0
 25 20  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB000328

> <DATABASE_NAME>
foodb

> <SMILES>
COC1=C(O)C=C2[C@@H]([C@@H](CO)[C@H](CO)CC2=C1)C1=CC(OC)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H24O6/c1-25-18-6-11(3-4-16(18)23)20-14-8-17(24)19(26-2)7-12(14)5-13(9-21)15(20)10-22/h3-4,6-8,13,15,20-24H,5,9-10H2,1-2H3/t13-,15-,20-/m0/s1

> <INCHI_KEY>
OGFXBIXJCWAUCH-KPHUOKFYSA-N

> <FORMULA>
C20H24O6

> <MOLECULAR_WEIGHT>
360.401

> <EXACT_MASS>
360.1572885

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
38.10342627316514

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(6R,7R,8S)-8-(4-hydroxy-3-methoxyphenyl)-6,7-bis(hydroxymethyl)-3-methoxy-5,6,7,8-tetrahydronaphthalen-2-ol

> <ALOGPS_LOGP>
1.79

> <JCHEM_LOGP>
1.780438335666667

> <ALOGPS_LOGS>
-4.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.46047175520133

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.83820407739868

> <JCHEM_PKA_STRONGEST_BASIC>
-2.603686461041046

> <JCHEM_POLAR_SURFACE_AREA>
99.38000000000001

> <JCHEM_REFRACTIVITY>
97.8726

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.74e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6R,7R,8S)-8-(4-hydroxy-3-methoxyphenyl)-6,7-bis(hydroxymethyl)-3-methoxy-5,6,7,8-tetrahydronaphthalen-2-ol

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB000328

> <GENERIC_NAME>
Cyclolariciresinol

$$$$