449303
  -OEChem-01072017333D

 24 23  0     1  0  0  0  0  0999 V2000
   -2.7715   -0.1877   -0.1448 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3586    0.4891   -0.5394 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5008    2.1655    0.9931 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7473    1.1648   -1.3146 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5442   -0.4848    1.0956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5263    0.9626    0.7050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3464   -1.2651    0.9836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5516   -0.7507   -1.2967 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7248   -2.9394    0.3164 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4297   -1.7987   -0.4417 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7230    1.6298   -0.0814 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5480    0.5778   -0.8342 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5628    1.0451    0.5028 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8996   -0.6082    0.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4943    2.4576   -0.7619 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9904    0.2350   -1.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3481    0.2848    1.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1234    1.8417    1.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6469    1.4603    1.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2025    1.5732   -0.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0077   -1.9493   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4457    0.8031    1.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0248   -1.8839    1.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9073   -3.0156    0.8373 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
  3 11  1  0  0  0  0
  3 19  1  0  0  0  0
  4 12  1  0  0  0  0
  4 20  1  0  0  0  0
  5 14  2  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 24  1  0  0  0  0
 10 14  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04496

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$