Mrv2104 06072104312D          

 27 28  0  0  0  0            999 V2000
   -2.9913    1.7410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7058    1.3285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7058    0.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9913    0.0910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2768    0.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2768    1.3285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5623    1.7410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8477    1.3285    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8478    0.5035    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1334    1.7410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5811    1.3285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1334    0.0910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5811    0.5035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5623   -0.7340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2768   -1.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2768   -1.9715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5623   -2.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8478   -1.9715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8478   -1.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5623    0.0910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1334   -2.3840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5811   -1.9715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5623   -3.2090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4202    1.7410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1348    1.3285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4202    0.0910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5623    2.5660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 20  1  0  0  0  0
  8 10  1  1  0  0  0
 10 11  1  0  0  0  0
  9 12  1  6  0  0  0
 12 13  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  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
 18 19  2  0  0  0  0
 14 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 17 23  1  0  0  0  0
  2 24  1  0  0  0  0
 24 25  1  0  0  0  0
  3 26  1  0  0  0  0
  7 27  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001697

> <DATABASE_NAME>
phytohub

> <SMILES>
COC1=CC(C[C@@H](CO)[C@H](CO)C(O)C2=CC=C(O)C(OC)=C2)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1/C20H26O7/c1-26-18-8-12(3-5-16(18)23)7-14(10-21)15(11-22)20(25)13-4-6-17(24)19(9-13)27-2/h3-6,8-9,14-15,20-25H,7,10-11H2,1-2H3/t14-,15-,20?/s2

> <INCHI_KEY>
VPDBTIFHPUYJJJ-SIBWOCPFNA-N

> <FORMULA>
C20H26O7

> <MOLECULAR_WEIGHT>
378.421

> <EXACT_MASS>
378.167853177

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0023137593721662218

> <JCHEM_AVERAGE_POLARIZABILITY>
39.69721822431688

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3R)-1-(4-hydroxy-3-methoxyphenyl)-3-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(hydroxymethyl)butane-1,4-diol

> <ALOGPS_LOGP>
1.29

> <JCHEM_LOGP>
1.1436067426666674

> <ALOGPS_LOGS>
-3.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.423246535274158

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.751463380539823

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6052383630667055

> <JCHEM_POLAR_SURFACE_AREA>
119.61000000000001

> <JCHEM_REFRACTIVITY>
100.7037

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.87e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-hydroxysecoisolariciresinol

> <JCHEM_VEBER_RULE>
0

$$$$