572
  -OEChem-02142017073D

 21 20  0     0  0  0  0  0  0999 V2000
    2.4652    0.1742    0.0495 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.5822   -1.1760    0.9183 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8562    1.3405    1.0882 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1887    0.1834   -1.2515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0902   -1.6018    0.8898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0710    1.6964   -0.1188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2025   -0.4397    0.1114 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0090   -0.7104   -0.9430 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6780    0.3797   -0.1132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4889   -0.4966   -1.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9268    0.6503    0.5037 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4897   -0.7570   -1.9273 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1940   -1.6820   -0.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2530    0.4049    0.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4931    1.3587   -0.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6606    0.4198   -1.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9045   -1.3284   -1.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4710   -1.5321    1.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7975    1.4662    1.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3966    0.4950    1.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7918   -2.1466    0.4942 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  7  1  0  0  0  0
  5 21  1  0  0  0  0
  6 11  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  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 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02948

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
ON(CCCP(O)(O)=O)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H10NO5P/c6-4-5(7)2-1-3-11(8,9)10/h4,7H,1-3H2,(H2,8,9,10)

> <INCHI_KEY>
GJXWDTUCERCKIX-UHFFFAOYSA-N

> <FORMULA>
C4H10NO5P

> <MOLECULAR_WEIGHT>
183.0997

> <EXACT_MASS>
183.029658947

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.1469336031153967

> <JCHEM_AVERAGE_POLARIZABILITY>
15.062126568413825

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.11

> <JCHEM_LOGP>
-2.2112333496666663

> <ALOGPS_LOGS>
-0.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.086501276307883

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8097414600370398

> <JCHEM_PKA_STRONGEST_BASIC>
-5.64034901330745

> <JCHEM_POLAR_SURFACE_AREA>
98.07

> <JCHEM_REFRACTIVITY>
36.834900000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.19e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
heptanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$