Mrv1718007121817172D          

 35 36  0  0  0  0            999 V2000
   -0.4198   -1.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1344   -2.3961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8488   -1.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5633   -2.3961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2778   -1.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5633   -0.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4198    0.4912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5641   -0.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0792   -1.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1344   -0.7462    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1344   -1.5712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2945   -0.7462    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2945   -1.5712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4198   -1.1587    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4198   -0.3337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2945    0.0787    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0792    0.3337    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2778   -1.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9923   -2.3962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1344    0.0787    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8489    0.4912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0792    1.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3647    1.5712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7937    1.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5082    1.1587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7937    0.7462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2945    0.9037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8488   -1.1587    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8488   -0.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2227    1.5712    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.9371    1.1587    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.2227    2.3962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4362    0.7743    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.9923    2.0233    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    3.9334    0.0787    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
 14  1  1  0  0  0  0
 14 10  1  0  0  0  0
 14 12  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
 28 10  1  0  0  0  0
 10 20  1  0  0  0  0
 20  7  1  0  0  0  0
  7 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 12  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
 10 11  1  6  0  0  0
 12 13  1  6  0  0  0
 14 15  1  1  0  0  0
 17 26  1  6  0  0  0
 17 22  1  0  0  0  0
 22 24  1  0  0  0  0
 18 19  2  0  0  0  0
 20 21  1  1  0  0  0
 22 23  2  0  0  0  0
 24 25  1  0  0  0  0
 16 27  1  1  0  0  0
 28 29  1  1  0  0  0
 25 30  1  0  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  CHG  4  31  -1  33  -1  34   1  35   1
M  END
> <DATABASE_ID>
DBSALT001379

> <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)CC[C@]12C

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

> <INCHI_KEY>
RYJIRNNXCHOUTQ-OJJGEMKLSA-L

> <FORMULA>
C21H29Na2O8P

> <MOLECULAR_WEIGHT>
486.408

> <EXACT_MASS>
486.13954345

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
43.68919626879456

> <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,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one

> <ALOGPS_LOGP>
1.81

> <JCHEM_LOGP>
1.151600403333334

> <ALOGPS_LOGS>
-2.35

> <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>
147.02

> <JCHEM_REFRACTIVITY>
106.02949999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.16e+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,8H,9H,9bH,10H,11H-cyclopenta[a]phenanthren-7-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001379

> <NAME>
Hydrocortisone sodium phosphate

> <DRUG_DRUGBANK_ID>
DB14542

> <DRUG_NAME>
Hydrocortisone phosphate

> <CAS_NUMBER>
6000-74-4

> <UNII>
0388G963HY

$$$$