446761
  -OEChem-12111913253D

 28 27  0     1  0  0  0  0  0999 V2000
    3.3978   -0.5470   -0.1219 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9938    2.6065   -0.7204 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5181    2.0915    1.5999 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1313    0.0719    0.6674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1821    1.0174   -1.3354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3425   -0.6534    1.0530 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7253    0.5600   -1.2542 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7341   -1.7567   -0.9653 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5579   -0.9407    0.7451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4817   -3.1116    0.3538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0458   -1.9687   -0.3292 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3262    1.4994    0.1135 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0687    1.0190    0.8630 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0633    0.4186   -0.6966 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9926    0.4685   -0.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5531   -0.7747    0.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0266    1.9070    0.8543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3304    0.2448    1.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4127    0.0820   -1.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3057    1.2421   -0.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6164   -0.3958   -0.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5452    3.2675   -0.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1597    2.4323    2.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5503    0.3650   -1.9558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3400   -2.0968   -1.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5082    0.4316   -1.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3197   -2.3609   -1.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6617   -3.6337    0.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  2  0  0  0  0
  2 12  1  0  0  0  0
  2 22  1  0  0  0  0
  3 13  1  0  0  0  0
  3 23  1  0  0  0  0
  4 15  1  0  0  0  0
  5 14  1  0  0  0  0
  5 24  1  0  0  0  0
  6 16  2  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 28  1  0  0  0  0
 11 16  1  0  0  0  0
 11 25  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 17  1  0  0  0  0
 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02093

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]N(O)C(=O)[C@@H](O)[C@H](O)[C@H](O)COP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H12NO9P/c7-2(1-15-16(12,13)14)3(8)4(9)5(10)6-11/h2-4,7-9,11H,1H2,(H,6,10)(H2,12,13,14)/t2-,3-,4+/m1/s1

> <INCHI_KEY>
OHQFMJPEBPCIEQ-JJYYJPOSSA-N

> <FORMULA>
C5H12NO9P

> <MOLECULAR_WEIGHT>
261.1238

> <EXACT_MASS>
261.024967499

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
20.3374299795219

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3R,4S)-2,3,4-trihydroxy-4-(hydroxycarbamoyl)butoxy]phosphonic acid

> <ALOGPS_LOGP>
-2.29

> <JCHEM_LOGP>
-3.713099741

> <ALOGPS_LOGS>
-1.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.513025154148856

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4908283073060462

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5459208285729793

> <JCHEM_POLAR_SURFACE_AREA>
176.78

> <JCHEM_REFRACTIVITY>
46.76820000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.37e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(S,R)-fidarestat

> <JCHEM_VEBER_RULE>
0

$$$$