Mrv1909 03042116572D          

 28 31  0  0  0  0            999 V2000
    2.8089   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8089    0.2061    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.0944    0.6186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3799    0.2061    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3799   -0.6188    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0944   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6654   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0490   -0.6187    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0489    0.2062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6655    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1958    1.2507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1352    1.2507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7634    0.6187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4779    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4779   -0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7634   -1.0312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1924   -1.0311    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9068   -0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9068    0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1923    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1923    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6213   -1.0311    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0489    1.0312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0490   -1.4437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3799   -1.4438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    1.0311    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6213    0.0629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0911    0.9814    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
  8 16  1  0  0  0  0
 15 17  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  2  0  0  0  0
 18 22  1  0  0  0  0
  9 23  1  6  0  0  0
  8 24  1  6  0  0  0
  5 25  1  6  0  0  0
  4 26  1  6  0  0  0
  2 27  1  0  0  0  0
  2 28  2  0  0  0  0
M  END
> <DATABASE_ID>
DB16628

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H14N5O8P/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)/t2-,4-,5+,8-/m1/s1

> <INCHI_KEY>
CZAKJJUNKNPTTO-AJFJRRQVSA-N

> <FORMULA>
C10H14N5O8P

> <MOLECULAR_WEIGHT>
363.223

> <EXACT_MASS>
363.057999429

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.990046077147107

> <JCHEM_AVERAGE_POLARIZABILITY>
29.926633301115263

> <JCHEM_BIOAVAILABILITY>
0

> <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,6,7,10,11,11a,12,12a-decahydro-2H-1,3,5-trioxa-6,7,9,11-tetraaza-2lambda5-phosphatetracene-2,10-dione

> <JCHEM_LOGP>
-2.9283923456516066

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.260921051287879

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7977913206271379

> <JCHEM_PKA_STRONGEST_BASIC>
5.026418302500464

> <JCHEM_POLAR_SURFACE_AREA>
196.99

> <JCHEM_REFRACTIVITY>
82.02059999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
disodium dexamethasone phosphate(2-)

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB16628

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Fosdenopterin

> <SYNONYMS>
C(PMP); CPMP; Cyclic pyranopterin monophosphate; Fosdenopterin

> <PRODUCTS>
Nulibry

> <INTERNATIONAL_BRANDS>
Nulibry

> <SALTS>
Fosdenopterin hydrobromide

$$$$