Mrv1718009211810272D          

 42 46  0  0  0  0            999 V2000
    4.7142    0.5133    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6498   -1.1095    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3784    0.8335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1702    1.0874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5202   -2.0811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1970    2.0811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5202    0.7231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5156    1.3194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9240   -0.2815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2254   -0.4140    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9320   -0.8335    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2254    0.4140    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6387   -0.4140    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4305    0.6679    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3563   -0.8335    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6387    0.4140    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9320    0.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4305   -0.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0551   -0.0055    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9320   -1.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3563   -1.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2098    1.4738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2254    1.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6387   -2.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0739   -0.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3563   -0.0055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0739   -2.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8832    0.0055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5851    1.6726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7804   -0.8335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7804   -1.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9651    1.2862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5393    0.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3452    0.8997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3183   -0.0939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9193    0.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9035   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6985   -0.4803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2254   -1.2421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9320   -0.0055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  2  0  0  0  0
  1 11  2  0  0  0  0
  1 38  1  0  0  0  0
 15  2  1  6  0  0  0
 16  3  1  6  0  0  0
 18  4  1  1  0  0  0
  5 24  2  0  0  0  0
  6 31  1  0  0  0  0
  6 34  1  0  0  0  0
  7 33  2  0  0  0  0
  8 34  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
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 13 22  1  0  0  0  0
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 14 16  1  0  0  0  0
 14 19  1  0  0  0  0
 14 25  1  1  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
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 16 24  1  0  0  0  0
 17 23  1  0  0  0  0
 17 27  1  0  0  0  0
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 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 30  1  6  0  0  0
 22 26  1  0  0  0  0
 23 26  1  0  0  0  0
 23 29  2  0  0  0  0
 24 31  1  0  0  0  0
 27 32  2  0  0  0  0
 29 33  1  0  0  0  0
 32 33  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 36 38  2  0  0  0  0
 37 39  1  0  0  0  0
 38 40  1  0  0  0  0
 39 40  2  0  0  0  0
M  END
> <DATABASE_ID>
DB14703

> <DATABASE_NAME>
drugbank

> <SMILES>
[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/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)/t16-,21+,22+,23+,26+,27+,28+,29+/m1/s1

> <INCHI_KEY>
TWQWRHIQRAZHPR-XNXCGYEVSA-N

> <FORMULA>
C29H33FO9S

> <MOLECULAR_WEIGHT>
576.63

> <EXACT_MASS>
576.18293198

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
57.92780826261861

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
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-sulfonic acid

> <ALOGPS_LOGP>
1.87

> <JCHEM_LOGP>
1.2153805228312664

> <ALOGPS_LOGS>
-4.10

> <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>
155.27

> <JCHEM_REFRACTIVITY>
142.93739999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.57e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14703

> <DRUG_GROUPS>
approved; experimental

> <GENERIC_NAME>
Dexamethasone metasulfobenzoate

> <SYNONYMS>
Dexamethasone m-sulfobenzoate; Dexamethasone-21-sulfobenzoate

> <PRODUCTS>
Sandoz Opticort; Sofracort; Sofracort Eye/ear Drops; Sofracort Sterile Ear/eye Drops

> <SALTS>
Dexamethasone sodium metasulfobenzoate

$$$$