MAX
  Mrv0541 02231217312D          

 28 30  0  0  0  0            999 V2000
    1.2806    1.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9951    2.3223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7096    1.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7096    1.0848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9951    0.6723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2806    1.0848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5661    0.6723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5661   -0.1527    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2336   -0.6376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9786   -1.4222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1536   -1.4222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1013   -0.6376    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3313   -2.0897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8859   -0.3827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4990   -0.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3275   -1.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9406   -2.2937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7252   -2.0388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8967   -1.2318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2836   -0.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6813   -0.9768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2944   -1.5289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3383   -2.5908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    2.3223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9951    3.1473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7096    3.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0864    0.1124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1926   -0.0609    0.0000 H   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
  2 25  1  0  0  0  0
  3  4  2  0  0  0  0
  3 24  1  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
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 27  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  6  0  0  0
 12 28  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 23  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04200

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(CC2=CC=C(O)C(OC)=C2)COC(=O)[C@]1([H])CC1=CC=C(O)C(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H22O6/c1-24-18-9-12(3-5-16(18)21)7-14-11-26-20(23)15(14)8-13-4-6-17(22)19(10-13)25-2/h3-6,9-10,14-15,21-22H,7-8,11H2,1-2H3/t14-,15+/m0/s1

> <INCHI_KEY>
MATGKVZWFZHCLI-LSDHHAIUSA-N

> <FORMULA>
C20H22O6

> <MOLECULAR_WEIGHT>
358.3851

> <EXACT_MASS>
358.141638436

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0033924201943305466

> <JCHEM_AVERAGE_POLARIZABILITY>
36.8600588964603

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.79

> <JCHEM_LOGP>
3.2917825110000005

> <ALOGPS_LOGS>
-4.47

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.246760875760991

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.644700805894656

> <JCHEM_PKA_STRONGEST_BASIC>
-4.5896887507776425

> <JCHEM_POLAR_SURFACE_AREA>
85.22000000000001

> <JCHEM_REFRACTIVITY>
95.6344

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.21e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04200

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02118

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Matairesinol

> <SYNONYMS>
(−)-matairesinol; 3R,4R-Bis((4-hydroxy-3-methoxyphenyl)methyl)dihydro-2(3H)-furanone; Artigenin congener; Matairesinol

$$$$