Mrv1718012131821552D          

 30 33  0  0  0  0            999 V2000
    0.3221   -1.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3924   -1.9836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1068   -1.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8213   -1.9836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5358   -0.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8213   -0.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1068   -0.7462    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3221    0.9037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    0.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8212   -0.5886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3924   -0.3337    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3924   -1.1587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0366   -0.3337    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0366   -1.1587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3221   -0.7462    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3221    0.0787    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0366    0.4912    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8212    0.7462    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5358   -1.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2502   -1.9837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3924    0.4912    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1069    0.9037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8212    1.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1068    1.9837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5358    1.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2503    1.5712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5358    1.1587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0366    1.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3220    1.7287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1068    0.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 15  1  1  0  0  0  0
 15 11  1  0  0  0  0
 15 13  1  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4 19  1  0  0  0  0
 19  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 11  1  0  0  0  0
 11 21  1  0  0  0  0
 21  8  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 13  1  0  0  0  0
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  9 10  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  6  0  0  0
 13 14  1  6  0  0  0
 15 16  1  1  0  0  0
 18 27  1  6  0  0  0
 18 23  1  0  0  0  0
 23 25  1  0  0  0  0
 19 20  2  0  0  0  0
 21 22  1  1  0  0  0
 23 24  2  0  0  0  0
 25 26  1  0  0  0  0
 17 28  1  1  0  0  0
 28 29  2  0  0  0  0
  7 30  1  1  0  0  0
M  END
> <DATABASE_ID>
DB04630

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])[C@@H](O)C[C@]12C=O)C(=O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C21H28O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h8,11,14-17,19,22,25H,2-7,9-10H2,1H3/t14-,15-,16+,17-,19+,20-,21+/m0/s1

> <INCHI_KEY>
PQSUYGKTWSAVDQ-ZVIOFETBSA-N

> <FORMULA>
C21H28O5

> <MOLECULAR_WEIGHT>
360.444

> <EXACT_MASS>
360.193674006

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
38.82254937338408

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,3aS,3bS,9aR,9bS,10S,11aR)-10-hydroxy-1-(2-hydroxyacetyl)-9a-methyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-11a-carbaldehyde

> <ALOGPS_LOGP>
1.54

> <JCHEM_LOGP>
1.0556679043333337

> <ALOGPS_LOGS>
-3.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.918023238143576

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.824049511189418

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8521769120155946

> <JCHEM_POLAR_SURFACE_AREA>
91.67

> <JCHEM_REFRACTIVITY>
96.79179999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.48e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aldosterone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04630

> <DRUG_GROUPS>
experimental; investigational

> <GENERIC_NAME>
Aldosterone

> <SYNONYMS>
(+)-aldosterone; (11β)-11,21-dihydroxy-3,20-dioxopregn-4-en-18-al; 11beta,21-Dihydroxy-3,20-dioxo-4-pregnen-18-al; 11beta,21-dihydroxy-3,20-dioxopregn-4-en-18-al; Aldosterona; Aldosterone; Aldosteronum

$$$$