Mrv0541 02231218132D          

 28 31  0  0  1  0            999 V2000
    2.8068   -1.2128    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.0059    1.9257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5197   -1.6281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0939   -0.7975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3916   -1.9257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2221   -0.4999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5400    0.0651    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2546   -0.3474    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9690    0.0651    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9690    0.8901    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7893   -0.3530    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5400    0.8901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2546    1.3026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7496   -0.1863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2678   -1.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7827   -1.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0247    0.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7496    1.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2311    0.4776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5269   -1.6420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9690    1.7151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7957    0.4719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0110   -1.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2426   -0.3232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2358   -1.2184    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1117    0.3951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8287   -0.6730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0389   -0.5912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  2 18  2  0  0  0  0
 25  3  1  1  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 26  1  6  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  8 27  1  1  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 28  1  6  0  0  0
 10 13  1  0  0  0  0
 10 18  1  0  0  0  0
 10 21  1  1  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 22  1  1  0  0  0
 12 13  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 20  2  0  0  0  0
 16 23  1  0  0  0  0
 17 24  1  0  0  0  0
 18 19  1  0  0  0  0
 23 25  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB05804

> <DATABASE_NAME>
drugbank

> <SMILES>
[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/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)/t13-,14-,15-,16-,18-,19-/m0/s1

> <INCHI_KEY>
CZWCKYRVOZZJNM-USOAJAOKSA-N

> <FORMULA>
C19H28O5S

> <MOLECULAR_WEIGHT>
368.488

> <EXACT_MASS>
368.165744696

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9999999956676435

> <JCHEM_AVERAGE_POLARIZABILITY>
39.8474725985752

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(3aS,3bR,7S,9aR,9bS,11aS)-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]oxidanesulfonic acid

> <ALOGPS_LOGP>
0.49

> <JCHEM_LOGP>
3.416690823333334

> <ALOGPS_LOGS>
-4.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.3632754765266997

> <JCHEM_PKA_STRONGEST_BASIC>
-7.475649210786417

> <JCHEM_POLAR_SURFACE_AREA>
80.67

> <JCHEM_REFRACTIVITY>
94.6507

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.06e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05804

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Prasterone sulfate

> <SYNONYMS>
(3-beta)-3-(Sulfooxy)androst-5-en-17-one; 17-Ketoandrost-5-en-3beta-yl sulfate; 17-oxoandrost-5-en-3β-yl hydrogen sulphate; 3-O-Sulfodehydroepiandrosterone; 3beta-Hydroxyandrost-5-en-17-one 3-sulfate; Androst-5-en-17-on-3beta-yl sulfuric acid; Dehydroepiandrosterone 3-sulfate; Dehydroepiandrosterone monosulfate; Dehydroepiandrosterone sulfate; Dehydroepiandrosterone sulphate; Dehydroisoandrosterone sulfate; Dehydroisoandrosterone-3-sulfate; DHEA sulfate; DHEA sulphate; DHEA-S; Prasterone sulphate

> <SALTS>
Prasterone sodium sulfate anhydrous

$$$$