Mrv1909 02282123502D          

 31 31  0  0  0  0            999 V2000
   -3.5695    0.5792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5695   -0.2457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2840   -0.6582    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8550   -0.6582    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1405   -0.2457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4259   -0.6582    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7114   -0.2457    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7114   -1.0708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0030   -0.6582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7175   -0.2457    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7175   -1.0708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4321   -0.6582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1467   -0.2457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1467    0.5792    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289    1.3545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9591    0.4360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4321    0.9918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7175    0.5792    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7175    1.4043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0030    0.9918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4155    1.7063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4094    1.7063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7114    0.5792    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7114    1.4043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4259    0.9918    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1405    0.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8550    0.9918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8550    1.8168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2839   -0.1141    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.7607   -1.5489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8901   -2.3526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 18 17  1  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 23 20  1  0  0  0  0
  7 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 26 25  1  0  0  0  0
  5 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27  1  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT003161

> <DATABASE_NAME>
drugbank

> <SMILES>
O.O.Br.[H][C@@]12COP(O)(=O)O[C@]1([H])C(O)(O)[C@]1([H])NC3=C(N[C@]1([H])O2)N=C(N)NC3=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H14N5O8P.BrH.2H2O/c11-9-14-6-3(7(16)15-9)12-4-8(13-6)22-2-1-21-24(19,20)23-5(2)10(4,17)18;;;/h2,4-5,8,12,17-18H,1H2,(H,19,20)(H4,11,13,14,15,16);1H;2*1H2/t2-,4-,5+,8-;;;/m1.../s1

> <INCHI_KEY>
GGLKTKQOHMCQHF-UNHNTEMGSA-N

> <FORMULA>
C10H19BrN5O10P

> <MOLECULAR_WEIGHT>
480.165

> <EXACT_MASS>
479.005292

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.1329331894180241

> <JCHEM_AVERAGE_POLARIZABILITY>
30.029032309054106

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4aR,5aR,11aR,12aS)-8-amino-2,12,12-trihydroxy-4,4a,5a,6,9,10,11,11a,12,12a-decahydro-2H-1,3,5-trioxa-6,7,9,11-tetraaza-2lambda5-phosphatetracene-2,10-dione dihydrate hydrobromide

> <JCHEM_LOGP>
-2.7784518131547298

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.816470038797884

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8253836661313763

> <JCHEM_PKA_STRONGEST_BASIC>
0.4231918157694649

> <JCHEM_POLAR_SURFACE_AREA>
196.98999999999998

> <JCHEM_REFRACTIVITY>
82.2206

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
disodium dexamethasone phosphate(2-)

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT003161

> <NAME>
Fosdenopterin hydrobromide

> <DRUG_DRUGBANK_ID>
DB16628

> <DRUG_NAME>
Fosdenopterin

> <CAS_NUMBER>
2301083-34-9

> <UNII>
X41B5W735T

$$$$