Mrv1718009011810482D          

 33 36  0  0  0  0            999 V2000
    0.3208    0.1182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8211   -1.0975    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1119    0.3642    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4027   -1.1023    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3159   -0.6971    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1119   -0.6922    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8211   -1.9273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2443    1.6234    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3883    0.5475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1023    0.1327    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5351   -0.6922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1023    1.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5351   -2.3325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5895   -0.3015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0975   -0.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4027   -1.9273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2539   -1.0975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2539   -1.9273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8115    1.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5351    1.2036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9630    1.2132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6495    2.3421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1119   -2.3421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8246    2.3421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3883    1.6040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9630   -2.3325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8259    0.7839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3159    0.9431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8211    0.5523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8259   -0.2774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3063   -1.5220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4027   -0.2774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1119   -1.5171    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 31  1  6  0  0  0
  4 32  1  1  0  0  0
  6 33  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  END
> <DATABASE_ID>
DB14631

> <DATABASE_NAME>
drugbank

> <SMILES>
[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/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)/t14-,15-,16-,18+,19-,20-,21-/m0/s1

> <INCHI_KEY>
JDOZJEUDSLGTLU-VWUMJDOOSA-N

> <FORMULA>
C21H29O8P

> <MOLECULAR_WEIGHT>
440.429

> <EXACT_MASS>
440.160004892

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
43.41879592990506

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{2-[(1R,3aS,3bS,9aR,9bS,10S,11aS)-1,10-dihydroxy-9a,11a-dimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]-2-oxoethoxy}phosphonic acid

> <ALOGPS_LOGP>
0.92

> <JCHEM_LOGP>
1.1494238929999991

> <ALOGPS_LOGS>
-3.01

> <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>
141.35999999999999

> <JCHEM_REFRACTIVITY>
109.36619999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.32e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(1R,3aS,3bS,9aR,9bS,10S,11aS)-1,10-dihydroxy-9a,11a-dimethyl-7-oxo-2H,3H,3aH,3bH,4H,5H,9bH,10H,11H-cyclopenta[a]phenanthren-1-yl]-2-oxoethoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14631

> <SECONDARY_ACCESSION_NUMBERS>
DBSALT002204

> <DRUG_GROUPS>
approved; vet_approved

> <GENERIC_NAME>
Prednisolone phosphate

> <SYNONYMS>
Prednisolone 21-(dihydrogen phosphate); Prednisolone 21-monophosphate; Prednisolone 21-phosphate

> <PRODUCTS>
Inflamase Forte Oph Soln 1%; Inflamase Forte Ophthalmic Solution 1%; Inflamase Mild; Inflamase Oph Soln 0.125%; Millipred; Minims Prednisolone Sodium Phosphate; Orapred; Orapred ODT; OrapredODT ODT; PMS-prednisolone; PMS-prednisolone Sodium Phosphate Ophthalmic Solution Forte; Pediapred; Pediapred - Liq 6.7mg/5ml; Pred Phos - Brom; Pred Phos - Gati; Pred Phos-Gati-Brom; Prednisolone Sodium Phosphate; Prednisolone Sodium Phosphate 1% Forte; Prednisolone Sodium Phosphate ODT; Prednisolone Sodium Phosphate Oral Solution; R.O.-predphate Tm Forte; Sab-prednase; Sulfacetamide Sodium and Prednisolone Sodium Phosphate; Vasocidin; Vasocidin Ophthalmic Solution; Veripred 20

> <SALTS>
Prednisolone sodium phosphate

$$$$