Mrv0541 04191212142D          

 32 37  0  0  1  0            999 V2000
    9.3804   -5.1874    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3762   -6.0125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0933   -5.5990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2303   -6.4185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2303   -7.2436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9466   -7.6561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9466   -6.0060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6586   -6.4185    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6550   -7.2436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3677   -7.6590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0841   -7.2496    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0841   -6.4263    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0975   -4.7805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8067   -5.1978    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8013   -6.0238    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5853   -6.2841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0750   -5.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5937   -4.9466    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.4180   -4.9476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6736   -4.1638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0072   -3.6787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3398   -4.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4585   -3.9098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7976   -7.6636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7959   -8.4886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5130   -7.2527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2266   -7.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5161   -7.6564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6512   -5.5935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3637   -6.8310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8013   -4.3726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7971   -6.8476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0  0  0  0
  7  4  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 14  1  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  6  0  0  0
  2  3  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  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
 21 22  1  0  0  0  0
 18 22  1  6  0  0  0
 10 11  1  0  0  0  0
 20 23  2  0  0  0  0
 11 12  1  0  0  0  0
 11 24  1  6  0  0  0
  2  8  1  0  0  0  0
 24 25  2  0  0  0  0
  4  5  1  0  0  0  0
 24 26  1  0  0  0  0
  5  6  1  0  0  0  0
 26 27  1  0  0  0  0
  2 12  1  0  0  0  0
  5 28  2  0  0  0  0
 12 15  1  0  0  0  0
  8 29  1  1  0  0  0
 14 13  1  0  0  0  0
 12 30  1  1  0  0  0
 13  1  1  0  0  0  0
 14 31  1  1  0  0  0
  6  9  2  0  0  0  0
 15 32  1  6  0  0  0
M  END
> <DATABASE_ID>
DB00700

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)C[C@H]1O[C@@]11[C@@]2([H])[C@@H](CC2=CC(=O)CC[C@]12C)C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C24H30O6/c1-21-7-4-14(25)10-13(21)11-15(20(27)28-3)19-16-5-8-23(9-6-18(26)30-23)22(16,2)12-17-24(19,21)29-17/h10,15-17,19H,4-9,11-12H2,1-3H3/t15-,16+,17-,19+,21+,22+,23-,24-/m1/s1

> <INCHI_KEY>
JUKPWJGBANNWMW-VWBFHTRKSA-N

> <FORMULA>
C24H30O6

> <MOLECULAR_WEIGHT>
414.4914

> <EXACT_MASS>
414.204238692

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.5808306193881633e-10

> <JCHEM_AVERAGE_POLARIZABILITY>
43.94377182116804

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (1'R,2R,2'S,9'R,10'R,11'S,15'S,17'R)-2',15'-dimethyl-5,5'-dioxo-18'-oxaspiro[oxolane-2,14'-pentacyclo[8.8.0.0^{1,17}.0^{2,7}.0^{11,15}]octadecan]-6'-ene-9'-carboxylate

> <ALOGPS_LOGP>
1.67

> <JCHEM_LOGP>
2.331412885333333

> <ALOGPS_LOGS>
-4.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.43901696749643

> <JCHEM_PKA_STRONGEST_BASIC>
-4.183612891330256

> <JCHEM_POLAR_SURFACE_AREA>
82.19999999999999

> <JCHEM_REFRACTIVITY>
106.67769999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.03e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00700

> <SECONDARY_ACCESSION_NUMBERS>
APRD00707

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Eplerenone

> <SYNONYMS>
Eplerenona; Eplerenone; Epoxymexrenone

> <PRODUCTS>
Apo-eplerenone; Eplerenone; Gd-eplerenone; Inspra; Jamp Eplerenone; Mint-eplerenone

$$$$