Mrv1718009011810522D          

 35 36  0  0  0  0            999 V2000
   -0.1085    0.0892    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2503   -1.1263    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6825    0.3352    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8321   -1.1311    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1134   -0.7259    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5412   -0.7211    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2503   -1.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8147    1.5943    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8176    0.5185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5316    0.1037    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9643   -0.7211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6729    1.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9643   -2.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1600   -0.3304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6680   -0.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8321   -1.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6830   -1.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6830   -1.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3820    1.5894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1056    1.1746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5334    1.1842    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.2199    2.3130    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.5412   -2.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3950    2.3130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0410    1.5749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3921   -2.3613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3965    0.7550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1134    0.9141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2503    0.5234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2552   -0.3063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2860    1.0829    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    4.3921    2.3709    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -0.1230   -1.5509    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8321   -0.3063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5412   -1.5460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  6  1  0  0  0  0
  3  1  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  6 10  1  0  0  0  0
  7  2  1  0  0  0  0
  8 20  1  0  0  0  0
  9  1  1  0  0  0  0
 10  9  1  0  0  0  0
 11  2  1  0  0  0  0
 12  3  1  0  0  0  0
 13  7  2  0  0  0  0
 14  3  1  0  0  0  0
 15  5  1  0  0  0  0
 16  4  1  0  0  0  0
 17 11  2  0  0  0  0
 18 17  1  0  0  0  0
 19 12  1  0  0  0  0
 20 19  1  0  0  0  0
 21  8  1  0  0  0  0
 22  8  1  0  0  0  0
 23 16  1  0  0  0  0
 24  8  2  0  0  0  0
 25 12  2  0  0  0  0
 26 18  2  0  0  0  0
  3 27  1  6  0  0  0
  1 28  1  1  0  0  0
 10 29  1  1  0  0  0
  2 30  1  1  0  0  0
  5 33  1  6  0  0  0
  4 34  1  1  0  0  0
  6 35  1  6  0  0  0
 14 15  1  0  0  0  0
  6  4  1  0  0  0  0
 23  7  1  0  0  0  0
 18 13  1  0  0  0  0
M  CHG  4  21  -1  22  -1  31   1  32   1
M  END
> <DATABASE_ID>
DBSALT000785

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H29O8P.2Na/c1-19-7-5-13(22)9-12(19)3-4-14-15-6-8-21(25,17(24)11-29-30(26,27)28)20(15,2)10-16(23)18(14)19;;/h5,7,9,14-16,18,23,25H,3-4,6,8,10-11H2,1-2H3,(H2,26,27,28);;/q;2*+1/p-2/t14-,15-,16-,18+,19-,20-,21-;;/m0../s1

> <INCHI_KEY>
VJZLQIPZNBPASX-OJJGEMKLSA-L

> <FORMULA>
C21H27Na2O8P

> <MOLECULAR_WEIGHT>
484.3876

> <EXACT_MASS>
484.123893702

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
42.91997364484955

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
disodium (1R,3aS,3bS,9aR,9bS,10S,11aS)-1,10-dihydroxy-9a,11a-dimethyl-1-[2-(phosphonooxy)acetyl]-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one

> <ALOGPS_LOGP>
1.87

> <JCHEM_LOGP>
1.1494238929999991

> <ALOGPS_LOGS>
-2.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.206319632439687

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.1762033080323824

> <JCHEM_PKA_STRONGEST_BASIC>
-2.851343747763617

> <JCHEM_POLAR_SURFACE_AREA>
147.01999999999998

> <JCHEM_REFRACTIVITY>
107.12279999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.58e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
disodium (1R,3aS,3bS,9aR,9bS,10S,11aS)-1,10-dihydroxy-9a,11a-dimethyl-1-[2-(phosphonooxy)acetyl]-2H,3H,3aH,3bH,4H,5H,9bH,10H,11H-cyclopenta[a]phenanthren-7-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000785

> <NAME>
Prednisolone sodium phosphate

> <DRUG_DRUGBANK_ID>
DB14631

> <DRUG_NAME>
Prednisolone phosphate

> <CAS_NUMBER>
125-02-0

> <UNII>
IV021NXA9J

$$$$