Mrv1718009211810302D          

 43 46  0  0  0  0            999 V2000
    4.7142    0.4968    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4004    2.0977    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -2.6498   -1.1261    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3973    0.6513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3784    0.8170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7949    2.0535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1702    1.0708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5202   -2.0977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1970    2.0646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5202    0.7065    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.5156    1.3028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9240   -0.2981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2254   -0.4305    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9320   -0.8501    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2254    0.3974    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6387   -0.4305    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4305    0.6513    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3563   -0.8501    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6387    0.3974    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9320    0.8060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4305   -0.6734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0551   -0.0220    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9320   -1.6671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3563   -1.6671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2098    1.4573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2254    1.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6387   -2.0867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0739   -0.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3563   -0.0220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0739   -2.0867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8832   -0.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5851    1.6560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7804   -0.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7804   -1.6671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9651    1.2696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5393    0.6844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3452    0.8832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3183   -0.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9193    0.2980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9035   -0.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6985   -0.4969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2254   -1.2586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9320   -0.0220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  2  0  0  0  0
  1 12  2  0  0  0  0
  1 39  1  0  0  0  0
 16  3  1  6  0  0  0
 17  4  1  6  0  0  0
 19  5  1  1  0  0  0
  6 25  2  0  0  0  0
  7 32  1  0  0  0  0
  7 35  1  0  0  0  0
  8 34  2  0  0  0  0
  9 35  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 21  1  0  0  0  0
 13 42  1  6  0  0  0
 14 16  1  0  0  0  0
 14 23  1  0  0  0  0
 14 43  1  1  0  0  0
 15 17  1  0  0  0  0
 15 20  1  0  0  0  0
 15 26  1  1  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 22  1  0  0  0  0
 17 25  1  0  0  0  0
 18 24  1  0  0  0  0
 18 28  1  0  0  0  0
 18 29  1  1  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 31  1  6  0  0  0
 23 27  1  0  0  0  0
 24 27  1  0  0  0  0
 24 30  2  0  0  0  0
 25 32  1  0  0  0  0
 28 33  2  0  0  0  0
 30 34  1  0  0  0  0
 33 34  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 37 39  2  0  0  0  0
 38 40  1  0  0  0  0
 39 41  1  0  0  0  0
 40 41  2  0  0  0  0
M  CHG  2   2   1  10  -1
M  END
> <DATABASE_ID>
DBSALT002806

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].[H][C@@]12C[C@@H](C)[C@](O)(C(=O)COC(=O)C3=CC=CC(=C3)S([O-])(=O)=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C29H33FO9S.Na/c1-16-11-22-21-8-7-18-13-19(31)9-10-26(18,2)28(21,30)23(32)14-27(22,3)29(16,35)24(33)15-39-25(34)17-5-4-6-20(12-17)40(36,37)38;/h4-6,9-10,12-13,16,21-23,32,35H,7-8,11,14-15H2,1-3H3,(H,36,37,38);/q;+1/p-1/t16-,21+,22+,23+,26+,27+,28+,29+;/m1./s1

> <INCHI_KEY>
RPBJOYICBFNIMN-RDWMNNCQSA-M

> <FORMULA>
C29H32FNaO9S

> <MOLECULAR_WEIGHT>
598.61

> <EXACT_MASS>
598.16487623

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
57.411279130771675

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium 3-({2-[(1R,2R,3aS,3bS,9aS,9bR,10S,11aS)-9b-fluoro-1,10-dihydroxy-2,9a,11a-trimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]-2-oxoethoxy}carbonyl)benzene-1-sulfonate

> <ALOGPS_LOGP>
3.16

> <JCHEM_LOGP>
1.2153805228312664

> <ALOGPS_LOGS>
-4.36

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.442533871318037

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.5191463599109847

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3933772467322623

> <JCHEM_POLAR_SURFACE_AREA>
158.1

> <JCHEM_REFRACTIVITY>
141.81569999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.64e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dexapos

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002806

> <NAME>
Dexamethasone sodium metasulfobenzoate

> <DRUG_DRUGBANK_ID>
DB14703

> <DRUG_NAME>
Dexamethasone metasulfobenzoate

> <CAS_NUMBER>
3936-02-5

> <UNII>
4T1RAI19H8

$$$$