Mrv2104 06072104322D          

 29 34  0  0  1  0            999 V2000
    2.7783    1.7594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5852    1.9309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1727    2.6454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7248    3.2585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4784    2.9229    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1929    3.3354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1929    4.1604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9074    4.5729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6219    4.1604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2349    4.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8994    5.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0789    5.3799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6219    3.3354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9074    2.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3922    2.1025    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1992    2.2740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8047    1.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2527    0.7749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.1104    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7845    0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  6  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  2  0  0  0  0
  6 14  1  0  0  0  0
 15  5  1  0  0  0  0
  2 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  0  0  0  0
  2 19  1  0  0  0  0
 19 20  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 28 29  2  0  0  0  0
 21 29  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001735

> <DATABASE_NAME>
phytohub

> <SMILES>
[H][C@]12CO[C@H](C3=CC4=C(OCO4)C=C3)[C@@]1([H])CO[C@@H]2OC1=CC2=C(OCO2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H18O7/c1-3-15-17(25-9-23-15)5-11(1)19-13-7-22-20(14(13)8-21-19)27-12-2-4-16-18(6-12)26-10-24-16/h1-6,13-14,19-20H,7-10H2/t13-,14-,19+,20+/m0/s1

> <INCHI_KEY>
ZZMNWJVJUKMZJY-AFHBHXEDSA-N

> <FORMULA>
C20H18O7

> <MOLECULAR_WEIGHT>
370.357

> <EXACT_MASS>
370.10525292

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.4454535676379435e-11

> <JCHEM_AVERAGE_POLARIZABILITY>
37.625209187465984

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(1S,3aR,4R,6aR)-4-(2H-1,3-benzodioxol-5-yloxy)-hexahydrofuro[3,4-c]furan-1-yl]-2H-1,3-benzodioxole

> <ALOGPS_LOGP>
2.21

> <JCHEM_LOGP>
2.737558838333333

> <ALOGPS_LOGS>
-3.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7968570256106493

> <JCHEM_POLAR_SURFACE_AREA>
64.61000000000001

> <JCHEM_REFRACTIVITY>
90.54600000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.02e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sesamolin

> <JCHEM_VEBER_RULE>
0

$$$$