Mrv1909 12101918382D          

 32 36  0  0  0  0            999 V2000
   -1.6198   -0.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3342   -1.3697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6198   -2.6071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1908   -2.6071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5235   -2.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1908   -0.1321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0226   -1.2120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5075   -0.5446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3342   -2.1946    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0487   -2.6071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9053   -2.1946    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9053   -3.0197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9053   -1.3697    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9053   -0.5446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1908   -0.9571    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1908   -1.7821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2380   -0.9571    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2380   -1.7821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5235    0.2803    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5235    1.1053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2380   -0.1321    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2380    0.6928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0272    1.1539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7689    1.5996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2362    0.9197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0488    1.9786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2712    2.2541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9952    3.0197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0226    0.1228    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8195    0.3363    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5235   -1.3697    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5235   -0.5446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 13  1  0  0  0  0
  2  9  1  0  0  0  0
  9  3  1  0  0  0  0
  3 11  1  0  0  0  0
 15 13  1  0  0  0  0
 13 11  1  0  0  0  0
 11  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5 31  1  0  0  0  0
 31 17  1  0  0  0  0
 15 31  1  0  0  0  0
  6 15  1  0  0  0  0
 19  6  1  0  0  0  0
 19 21  1  0  0  0  0
 29 21  1  0  0  0  0
 21 17  1  0  0  0  0
 17  7  1  0  0  0  0
 29  8  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  1  0  0  0
 11 12  1  1  0  0  0
 13 14  1  1  0  0  0
 15 16  1  6  0  0  0
 17 18  1  1  0  0  0
 19 20  1  1  0  0  0
 21 22  1  1  0  0  0
 29 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 24  1  0  0  0  0
 24 25  2  0  0  0  0
 27 28  2  0  0  0  0
 29 30  1  6  0  0  0
 31 32  1  1  0  0  0
M  END
> <DATABASE_ID>
DB03671

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(CC[C@]2(O)[C@]3([H])CC[C@]4([H])C[C@@H](O)CC[C@]4(C)[C@@]3([H])C[C@@H](O)[C@]12C)C1=CC(=O)OC1

> <INCHI_IDENTIFIER>
InChI=1S/C23H34O5/c1-21-7-5-15(24)10-14(21)3-4-17-18(21)11-19(25)22(2)16(6-8-23(17,22)27)13-9-20(26)28-12-13/h9,14-19,24-25,27H,3-8,10-12H2,1-2H3/t14-,15+,16-,17-,18+,19-,21+,22+,23+/m1/s1

> <INCHI_KEY>
SHIBSTMRCDJXLN-KCZCNTNESA-N

> <FORMULA>
C23H34O5

> <MOLECULAR_WEIGHT>
390.5131

> <EXACT_MASS>
390.240624198

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
42.70450467207755

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(1R,3aS,3bR,5aR,7S,9aS,9bS,11R,11aS)-3a,7,11-trihydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
1.60

> <JCHEM_LOGP>
1.8365435200000007

> <ALOGPS_LOGS>
-3.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.97182822710569

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.151116400229596

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3569547719289878

> <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

> <JCHEM_REFRACTIVITY>
105.15609999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.32e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
digoxigenin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03671

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01244

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Digoxigenin

> <SYNONYMS>
Lanadigenin

$$$$