Mrv1909 12101919102D          

 29 33  0  0  0  0            999 V2000
    0.7145   -1.1083    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4312   -1.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0020   -1.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4312   -2.3457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0020   -2.3457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2145   -1.2665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.7583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6977   -1.9333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0020    0.9541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4312    0.9541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4270   -1.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4270   -2.3457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0020    0.1291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4312    0.1291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.7583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2145   -2.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2145   -1.2665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2145   -2.5999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6977   -1.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4687   -0.4791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.3457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436    1.3665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.3665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4312    2.7583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436    2.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  3  2  0  0  0  0
  1  6  1  1  0  0  0
  7  2  1  0  0  0  0
  8  3  1  0  0  0  0
  9 13  2  0  0  0  0
 10  5  1  0  0  0  0
 11  7  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14  8  2  0  0  0  0
 15 18  2  0  0  0  0
 16  6  1  0  0  0  0
 17  6  2  0  0  0  0
 18  5  1  0  0  0  0
 19  4  1  0  0  0  0
 20 14  1  0  0  0  0
 21 15  1  0  0  0  0
 22 20  1  0  0  0  0
 23  7  2  0  0  0  0
 24  9  1  0  0  0  0
 25 13  1  0  0  0  0
 26 12  1  0  0  0  0
 27 24  1  0  0  0  0
 28 25  1  0  0  0  0
 29 26  1  0  0  0  0
  9 12  1  0  0  0  0
  4 10  1  0  0  0  0
 19 11  1  0  0  0  0
 15 14  1  0  0  0  0
 22 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15590

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC(=CC(OC)=C1OC)[C@H]1C2=C(COC2=O)CC2=C1C=C1OCOC1=C2

> <INCHI_IDENTIFIER>
InChI=1S/C22H20O7/c1-24-17-6-12(7-18(25-2)21(17)26-3)19-14-8-16-15(28-10-29-16)5-11(14)4-13-9-27-22(23)20(13)19/h5-8,19H,4,9-10H2,1-3H3/t19-/m1/s1

> <INCHI_KEY>
OPGVEBTYBAOEHZ-LJQANCHMSA-N

> <FORMULA>
C22H20O7

> <MOLECULAR_WEIGHT>
396.395

> <EXACT_MASS>
396.120902984

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
40.436902004375476

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(10R)-10-(3,4,5-trimethoxyphenyl)-4,6,13-trioxatetracyclo[7.7.0.0^{3,7}.0^{11,15}]hexadeca-1(9),2,7,11(15)-tetraen-12-one

> <ALOGPS_LOGP>
3.05

> <JCHEM_LOGP>
2.9300695486666672

> <ALOGPS_LOGS>
-4.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.067891642245225

> <JCHEM_PKA_STRONGEST_BASIC>
-4.267752927122354

> <JCHEM_POLAR_SURFACE_AREA>
72.45000000000002

> <JCHEM_REFRACTIVITY>
103.0206

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.21e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
digoxigenin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15590

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
beta-Apopicropodophyllin

> <SYNONYMS>
beta-Apopicropodophyllin; β-apopicropodophyllin

$$$$