Mrv2304 10032321372D          

 30 32  0  0  1  0            999 V2000
   -0.1429   -1.5685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6588   -1.9707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1141    0.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9262    0.4687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6700    0.0539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3528   -0.4090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4812   -1.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9550   -1.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6691   -1.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7671   -1.8590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2297    0.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4176   -0.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7616   -0.5022    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2065   -0.3072    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0187   -0.4524    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6747   -0.9379    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1235   -1.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1373   -0.7926    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2989   -1.2283    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6299   -1.8528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1343    1.1947    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.6299    0.1385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0781    0.6991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5737   -0.3570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8539    0.4189    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4146    1.9707    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.2934   -1.1329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4869   -1.0831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8210    0.3485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3944   -0.1619    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 18  1  1  6  0  0  0
 19  2  1  6  0  0  0
  3  4  1  0  0  0  0
  3 12  2  0  0  0  0
 14  4  1  0  0  0  0
  5  6  1  0  0  0  0
 15  5  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
 13  7  1  0  0  0  0
  8 10  1  0  0  0  0
 16  8  1  0  0  0  0
 18  9  1  0  0  0  0
 19 10  1  0  0  0  0
 11 12  1  0  0  0  0
 13 11  1  0  0  0  0
 18 12  1  0  0  0  0
 13 27  1  6  0  0  0
 13 24  1  0  0  0  0
 14 28  1  1  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 29  1  6  0  0  0
 15 19  1  0  0  0  0
 16 30  1  6  0  0  0
 16 18  1  0  0  0  0
 19 17  1  0  0  0  0
 17 20  2  0  0  0  0
 21 25  1  0  0  0  0
 22 25  2  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
M  CHG  2  21  -1  26   1
M  END
> <DATABASE_ID>
DBSALT003472

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].[H][C@@]12CCC(=O)[C@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@]([H])(CC[C@@]12C)OS([O-])(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H28O5S.Na/c1-18-9-7-13(24-25(21,22)23)11-12(18)3-4-14-15-5-6-17(20)19(15,2)10-8-16(14)18;/h3,13-16H,4-11H2,1-2H3,(H,21,22,23);/q;+1/p-1/t13-,14-,15-,16-,18+,19+;/m0./s1

> <INCHI_KEY>
GFJWACFSUSFUOG-XPCIFDRISA-M

> <FORMULA>
C19H27NaO5S

> <MOLECULAR_WEIGHT>
390.47

> <EXACT_MASS>
390.14768942

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9584754273650331

> <JCHEM_AVERAGE_POLARIZABILITY>
38.55071027683871

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
sodium (3aS,3bR,7S,9aS,9bS,11aR)-9a,11a-dimethyl-1-oxo-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl sulfate

> <JCHEM_LOGP>
3.416690823333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.3632754765266997

> <JCHEM_PKA_STRONGEST_BASIC>
-7.475649210786417

> <JCHEM_POLAR_SURFACE_AREA>
83.5

> <JCHEM_REFRACTIVITY>
93.52899999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
sodium (3aS,3bR,7S,9aS,9bS,11aR)-9a,11a-dimethyl-1-oxo-2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9bH,10H,11H-cyclopenta[a]phenanthren-7-yl sulfate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT003472

> <NAME>
Prasterone sodium sulfate anhydrous

> <DRUG_DRUGBANK_ID>
DB05804

> <DRUG_NAME>
Prasterone sulfate

> <CAS_NUMBER>
1099-87-2

> <UNII>
B9840IHU4T

$$$$