23915
  Mrv0541 02271202142D          

 31 33  0  0  1  0            999 V2000
    6.3145    2.4622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4966   -1.5404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0074   -1.3378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2394   -1.6894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9627    0.4963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6782   -2.3360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6094   -1.0649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9988    1.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2366    2.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3145    0.9378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4744    1.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9988    0.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1587    0.9378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7610    2.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2366    2.8407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2366   -0.1400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4744    0.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6885   -0.3368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3086    1.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1113   -0.9901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9619   -0.5140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5829   -1.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7802    0.3855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890   -1.5185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1091   -0.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6659   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3168   -1.7890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0003   -1.3707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.2597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3307   -2.8407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7910   -0.9604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2 20  1  0  0  0  0
  2 26  1  0  0  0  0
  3 21  1  0  0  0  0
  3 27  1  0  0  0  0
  4 22  1  0  0  0  0
  4 28  1  0  0  0  0
  5 23  1  0  0  0  0
  5 29  1  0  0  0  0
  6 24  1  0  0  0  0
  6 30  1  0  0  0  0
  7 25  1  0  0  0  0
  7 31  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 18  2  0  0  0  0
 13 17  1  0  0  0  0
 13 19  2  0  0  0  0
 16 17  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM041680

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=C(OC)C(OC)=C2C(CC(C)C(C)(O)CC3=CC(OC)=C(OC)C(OC)=C23)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H32O7/c1-13-9-14-10-16(26-3)20(28-5)22(30-7)18(14)19-15(12-24(13,2)25)11-17(27-4)21(29-6)23(19)31-8/h10-11,13,25H,9,12H2,1-8H3

> <INCHI_KEY>
YEFOAORQXAOVJQ-UHFFFAOYSA-N

> <FORMULA>
C24H32O7

> <MOLECULAR_WEIGHT>
432.5067

> <EXACT_MASS>
432.214803378

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
46.68178599181995

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,4,5,14,15,16-hexamethoxy-9,10-dimethyltricyclo[10.4.0.0²,⁷]hexadeca-1(16),2,4,6,12,14-hexaen-9-ol

> <ALOGPS_LOGP>
3.76

> <JCHEM_LOGP>
3.385528757666667

> <ALOGPS_LOGS>
-4.57

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.639729749653103

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9563822075017328

> <JCHEM_POLAR_SURFACE_AREA>
75.61000000000001

> <JCHEM_REFRACTIVITY>
118.23489999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.17e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5,14,15,16-hexamethoxy-9,10-dimethyltricyclo[10.4.0.0²,⁷]hexadeca-1(16),2,4,6,12,14-hexaen-9-ol

> <JCHEM_VEBER_RULE>
0

> <NAME>
Schisandrin

$$$$