Mrv1718007121817142D          

 33 36  0  0  0  0            999 V2000
   -0.3922   -1.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1068   -2.3961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212   -1.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5357   -2.3961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2503   -1.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5357   -0.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3922    0.4912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5916   -0.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1067   -1.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1068   -0.7462    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1068   -1.5712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3221   -0.7462    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3221   -1.5712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3922   -1.1587    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3922   -0.3337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3221    0.0787    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1067    0.3337    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2503   -1.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9647   -2.3962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1068    0.0787    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8213    0.4912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1067    1.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3923    1.5712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8213    1.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357    1.1587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8213    0.7462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3221    0.9037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212   -1.1587    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8212   -0.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2503    1.5712    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.9647    1.1587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2503    2.3962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4638    0.7743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 14  1  1  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 28  1  0  0  0  0
  4 18  1  0  0  0  0
 18  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6 28  1  0  0  0  0
 20  7  1  0  0  0  0
  7 16  1  0  0  0  0
 17  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 12  1  0  0  0  0
 14 10  1  0  0  0  0
 28 10  1  0  0  0  0
 10 20  1  0  0  0  0
 10 11  1  6  0  0  0
 14 12  1  0  0  0  0
 16 12  1  0  0  0  0
 12 13  1  6  0  0  0
 14 15  1  1  0  0  0
 16 17  1  0  0  0  0
 16 27  1  1  0  0  0
 17 26  1  6  0  0  0
 17 22  1  0  0  0  0
 18 19  2  0  0  0  0
 20 21  1  1  0  0  0
 22 24  1  0  0  0  0
 22 23  2  0  0  0  0
 24 25  1  0  0  0  0
 25 30  1  0  0  0  0
 28 29  1  1  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 30 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14542

> <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)CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C21H31O8P/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/h9,14-16,18,23,25H,3-8,10-11H2,1-2H3,(H2,26,27,28)/t14-,15-,16-,18+,19-,20-,21-/m0/s1

> <INCHI_KEY>
BGSOJVFOEQLVMH-VWUMJDOOSA-N

> <FORMULA>
C21H31O8P

> <MOLECULAR_WEIGHT>
442.445

> <EXACT_MASS>
442.175654956

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
44.37171710561837

> <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,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]-2-oxoethoxy}phosphonic acid

> <ALOGPS_LOGP>
0.99

> <JCHEM_LOGP>
1.151600403333334

> <ALOGPS_LOGS>
-2.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.206319632481681

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.1762034659075953

> <JCHEM_PKA_STRONGEST_BASIC>
-2.846864234604147

> <JCHEM_POLAR_SURFACE_AREA>
141.35999999999999

> <JCHEM_REFRACTIVITY>
108.27289999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.30e-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,8H,9H,9bH,10H,11H-cyclopenta[a]phenanthren-1-yl]-2-oxoethoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14542

> <SECONDARY_ACCESSION_NUMBERS>
DBSALT002214

> <DRUG_GROUPS>
approved; vet_approved

> <GENERIC_NAME>
Hydrocortisone phosphate

> <SYNONYMS>
Cortisol 21-phosphate; Hydrocortisone 21-phosphate

> <SALTS>
Hydrocortisone sodium phosphate

$$$$