126892
  -OEChem-12072112543D

 21 20  0     0  0  0  0  0  0999 V2000
    2.8177   -0.0591   -0.1910 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.6492   -1.6455   -0.4072 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0035    0.0625    0.8911 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9674    0.7602   -1.4246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9763    1.3209   -0.5276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2173   -1.0765   -0.4114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0056   -0.8521    0.2552 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0455    0.1770    0.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.3588    0.7842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1669    0.5466    0.8812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4729    0.4071    0.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0412   -0.8621   -0.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0605    0.7892   -0.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4559    1.4004    1.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3538   -0.2644    1.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0912    1.5875    1.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2000   -0.0749    1.7844 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3152   -2.1285   -0.9413 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9288   -0.0936    0.6058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5694   -1.6467    0.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0880   -1.9944   -0.7042 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  9  1  0  0  0  0
  2 18  1  0  0  0  0
  3 19  1  0  0  0  0
  5 11  2  0  0  0  0
  6  7  1  0  0  0  0
  6 21  1  0  0  0  0
  7 11  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01695

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
ONC(=O)CCCP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H10NO5P/c6-4(5-7)2-1-3-11(8,9)10/h7H,1-3H2,(H,5,6)(H2,8,9,10)

> <INCHI_KEY>
AKXSFRVADDCWTF-UHFFFAOYSA-N

> <FORMULA>
C4H10NO5P

> <MOLECULAR_WEIGHT>
183.1

> <EXACT_MASS>
183.029659424

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.015240547740716627

> <JCHEM_AVERAGE_POLARIZABILITY>
15.11189780222636

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[3-(hydroxycarbamoyl)propyl]phosphonic acid

> <ALOGPS_LOGP>
-1.16

> <JCHEM_LOGP>
-2.1092318416666664

> <ALOGPS_LOGS>
-1.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.19802479000612

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8103299146814913

> <JCHEM_PKA_STRONGEST_BASIC>
-5.462929306715227

> <JCHEM_POLAR_SURFACE_AREA>
106.86000000000001

> <JCHEM_REFRACTIVITY>
36.4276

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.74e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(hydroxycarbamoyl)propylphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$