AS4
  Mrv0541 02231217482D          

 31 34  0  0  0  0            999 V2000
   -0.7594   -0.6359    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5079    0.7707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3995    0.8824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3967   -0.2957    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6770   -1.0716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4891   -1.2168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0209   -0.5861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1164    0.4803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0935   -0.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8642    0.1132    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3706    0.7645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0597    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4107   -1.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0397    0.1400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0527   -0.7811    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5846   -0.1504    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3043    0.6255    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8361    1.2562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9366    1.5652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8330   -0.7313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7406    0.1898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9285    0.3351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1452   -1.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3330   -1.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1878    0.6517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5661    2.1800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6195   -1.2029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4377    0.0031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3237   -1.2276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5860    0.4335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1059    1.1747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  1 27  1  1  0  0  0
  2 14  1  0  0  0  0
  2 17  1  0  0  0  0
 14  3  1  6  0  0  0
  3 19  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  6  0  0  0
  4 16  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  2  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  7 20  2  0  0  0  0
  7 21  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  6  0  0  0
 10 14  1  0  0  0  0
 10 28  1  1  0  0  0
 11 12  1  0  0  0  0
 11 25  2  0  0  0  0
 12 26  1  0  0  0  0
 15 16  1  0  0  0  0
 15 24  1  0  0  0  0
 15 29  1  6  0  0  0
 16 17  1  0  0  0  0
 16 30  1  1  0  0  0
 17 18  1  6  0  0  0
 17 31  1  1  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  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>
InChIKey=PQSUYGKTWSAVDQ-ZVIOFETBSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
38.871848576467194

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
360.193674006

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H28O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,10S,11S,14S,15R,17S)-17-hydroxy-14-(2-hydroxyacetyl)-2-methyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-ene-15-carbaldehyde

> <ALOGPS_LOGP>
1.54

> <JCHEM_LOGP>
1.0556679043333337

> <ALOGPS_LOGS>
-3.39

> <JCHEM_MASS>
360.444

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.908897015931615

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.819593245483667

> <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

> <GENERIC_NAME>
Aldosterone

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

$$$$