Mrv2104 06072104322D          

 28 30  0  0  1  0            999 V2000
   -0.6599   -2.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8315   -2.1761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2184   -1.6240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3899   -0.8171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1745   -0.5621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3460    0.2449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2232   -0.2650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0078   -0.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6209    0.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4494    0.8390    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6957    1.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7820    1.9951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5889    2.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9245    2.9203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0014    1.4521    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8219    1.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1575    0.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9779    0.5260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3135   -0.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1340   -0.3139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4695   -1.0676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8286   -0.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1641   -1.6488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9846   -1.7350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0081   -0.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6725   -0.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1794   -1.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5663   -1.8790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  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  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 15 13  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  2  0  0  0  0
 17 26  1  0  0  0  0
  8 27  1  0  0  0  0
 27 28  2  0  0  0  0
  3 28  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001723

> <DATABASE_NAME>
phytohub

> <SMILES>
COC1=C(OC)C=C(C[C@H]2COC(=O)[C@@H]2CC2=CC(OC)=C(OC)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H26O6/c1-24-18-7-5-14(11-20(18)26-3)9-16-13-28-22(23)17(16)10-15-6-8-19(25-2)21(12-15)27-4/h5-8,11-12,16-17H,9-10,13H2,1-4H3/t16-,17+/m0/s1

> <INCHI_KEY>
SNAOLIMFHAAIER-DLBZAZTESA-N

> <FORMULA>
C22H26O6

> <MOLECULAR_WEIGHT>
386.444

> <EXACT_MASS>
386.172938557

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
7.804348670874715e-12

> <JCHEM_AVERAGE_POLARIZABILITY>
40.739395561900025

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.04

> <JCHEM_LOGP>
3.583570623

> <ALOGPS_LOGS>
-5.09

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.290603827427645

> <JCHEM_POLAR_SURFACE_AREA>
63.22000000000001

> <JCHEM_REFRACTIVITY>
104.59900000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.17e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
arctigenin methyl ether

> <JCHEM_VEBER_RULE>
0

$$$$