Mrv1909 01072022332D          

 15 14  0  0  0  0            999 V2000
    2.1434   -0.2062    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    0.5082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.9207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433   -0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7144   -0.2062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433   -0.7177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  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 13  1  0  0  0  0
 11  3  1  6  0  0  0
 12  4  1  1  0  0  0
  5 14  2  0  0  0  0
  9 10  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04496

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H10NO8P/c6-2(1-13-14(10,11)12)3(7)4(8)5-9/h2-3,6-7,9H,1H2,(H,5,8)(H2,10,11,12)/t2-,3-/m1/s1

> <INCHI_KEY>
JJQQOJRGUHNREK-PWNYCUMCSA-N

> <FORMULA>
C4H10NO8P

> <MOLECULAR_WEIGHT>
231.0979

> <EXACT_MASS>
231.014402813

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.8885823689067505

> <JCHEM_AVERAGE_POLARIZABILITY>
17.246185031170242

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3R)-2,3-dihydroxy-3-(hydroxycarbamoyl)propoxy]phosphonic acid

> <ALOGPS_LOGP>
-1.91

> <JCHEM_LOGP>
-3.0827647989999996

> <ALOGPS_LOGS>
-1.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.4970947867349915

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4747525122402851

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6005289409866426

> <JCHEM_POLAR_SURFACE_AREA>
156.54999999999998

> <JCHEM_REFRACTIVITY>
40.8057

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.14e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(E)-N''-(4-chlorophenyl)-N-hydroxyguanidine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04496

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02772

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-Phospho-D-erythronohydroxamic acid

$$$$