16061579
  -OEChem-03042111583D

 38 41  0     1  0  0  0  0  0999 V2000
    2.5945   -2.0416    0.0677 P   0  0  1  0  0  0  0  0  0  0  0  0
    0.8739    0.5967   -1.5976 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9868   -0.6964    0.7280 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2318    2.9560    0.6123 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6978    1.5414    2.3723 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5054   -1.7468   -1.5195 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1759   -1.9645    0.4020 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9262   -3.3084    0.5157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3028   -1.0841    2.3948 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5886    0.6409    1.0685 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3045    1.4696   -1.4379 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3833    0.2245   -1.2023 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8732   -1.0603    0.7180 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3686   -0.9316   -1.0933 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1997    1.7297    0.4890 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6622    1.6860    0.9550 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4493    0.5687    0.2550 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2654    0.6625   -1.2673 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0920    1.6681   -1.0584 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9589   -0.4862   -2.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7766    0.2311    0.5024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1653    0.6466   -0.7243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6649   -0.6918    1.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1919   -0.6099   -0.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2613    2.6674    0.8298 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5138    0.6490    0.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    1.6085   -1.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4454    2.6066   -1.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3938    0.3401    2.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7292   -0.4488   -3.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0455   -0.4322   -1.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5954    1.7181   -2.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1981    2.8559    0.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5584    1.1591    2.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6537    0.5504   -2.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7454   -2.7313    0.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5950   -0.5701   -2.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0483   -1.5410   -0.6514 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  2  0  0  0  0
  2 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3 17  1  0  0  0  0
  4 16  1  0  0  0  0
  4 33  1  0  0  0  0
  5 16  1  0  0  0  0
  5 34  1  0  0  0  0
  6 20  1  0  0  0  0
  7 36  1  0  0  0  0
  9 23  2  0  0  0  0
 10 15  1  0  0  0  0
 10 21  1  0  0  0  0
 10 29  1  0  0  0  0
 11 19  1  0  0  0  0
 11 22  1  0  0  0  0
 11 32  1  0  0  0  0
 12 22  1  0  0  0  0
 12 24  1  0  0  0  0
 12 35  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  2  0  0  0  0
 14 24  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 15 25  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 26  1  0  0  0  0
 18 20  1  0  0  0  0
 18 27  1  0  0  0  0
 19 28  1  0  0  0  0
 20 30  1  0  0  0  0
 20 31  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16628

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/CZAKJJUNKNPTTO-AJFJRRQVSA-N/SDF?record_type=3d

> <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

$$$$