Mrv1652309271714122D          

 27 29  0  0  1  0            999 V2000
   14.7787  -14.6090    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.9503  -14.6090    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.4938  -15.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0328  -13.8294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2352  -15.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6922  -13.8294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2047  -14.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3625  -13.3410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7308  -13.4131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5202  -14.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9163  -15.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2013  -13.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8054  -15.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5202  -13.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6314  -14.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9163  -13.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0903  -14.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8054  -13.3753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6314  -13.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0903  -13.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3463  -13.3719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3752  -13.3719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8054  -12.5537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0937  -12.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3745  -12.5503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9163  -12.5503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6280  -12.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  2  0  0  0  0
 17 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
  6  8  1  0  0  0  0
 16 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 23  1  0  0  0  0
  1  2  1  0  0  0  0
 23 24  1  0  0  0  0
  1  3  1  6  0  0  0
 22 25  1  0  0  0  0
  1  4  1  0  0  0  0
 16 26  1  0  0  0  0
  2  5  1  1  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB001442

> <DATABASE_NAME>
foodb

> <SMILES>
COC1=CC=C(C[C@H]2COC(=O)[C@@H]2CC2=CC=C(O)C(OC)=C2)C=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C21H24O6/c1-24-18-7-5-13(11-20(18)26-3)8-15-12-27-21(23)16(15)9-14-4-6-17(22)19(10-14)25-2/h4-7,10-11,15-16,22H,8-9,12H2,1-3H3/t15-,16+/m0/s1

> <INCHI_KEY>
NQWVSMVXKMHKTF-JKSUJKDBSA-N

> <FORMULA>
C21H24O6

> <MOLECULAR_WEIGHT>
372.4117

> <EXACT_MASS>
372.1572885

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
38.86932230092339

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.20

> <JCHEM_LOGP>
3.4376765669999996

> <ALOGPS_LOGS>
-4.54

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.945546155194782

> <JCHEM_PKA_STRONGEST_BASIC>
-4.414892891268763

> <JCHEM_POLAR_SURFACE_AREA>
74.22000000000001

> <JCHEM_REFRACTIVITY>
100.11670000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.06e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(-)-arctigenin

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB001442

> <GENERIC_NAME>
(-)-Arctigenin

$$$$