122357
  -OEChem-02282013083D

 21 20  0     1  0  0  0  0  0999 V2000
   -2.6122    0.2326    0.1356 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1129   -0.2070    0.5464 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9002   -1.7355   -0.8236 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0730   -0.2637    1.2231 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2288   -1.0948   -0.5521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3611    1.2198   -1.1203 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4315    0.8185    1.2483 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1330    1.5829   -0.7178 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0773   -1.1039    0.1607 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2763   -0.7713   -0.4590 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8101    0.1247    0.7034 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0292    1.1978   -0.3447 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9433   -1.8239    0.9773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7343   -1.6924   -0.8366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1806   -0.0949   -1.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2370    0.5764    1.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1162    1.6665   -0.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7537   -1.9370   -0.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4549    0.5087    1.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1682   -1.0905   -0.8340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1237    1.7025   -1.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  2 10  1  0  0  0  0
  3  9  1  0  0  0  0
  3 18  1  0  0  0  0
  4 11  1  0  0  0  0
  4 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 21  1  0  0  0  0
  8 12  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  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 16  1  0  0  0  0
 12 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03937

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H9O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h1,3-4,6-7H,2H2,(H2,8,9,10)/t3-,4+/m0/s1

> <INCHI_KEY>
NGHMDNPXVRFFGS-IUYQGCFVSA-N

> <FORMULA>
C4H9O7P

> <MOLECULAR_WEIGHT>
200.0838

> <EXACT_MASS>
200.008589154

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.86199702294602

> <JCHEM_AVERAGE_POLARIZABILITY>
15.408046810674074

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3R)-2,3-dihydroxy-4-oxobutoxy]phosphonic acid

> <ALOGPS_LOGP>
-1.89

> <JCHEM_LOGP>
-2.431256710333334

> <ALOGPS_LOGS>
-0.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.505414514177255

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4795915696243067

> <JCHEM_PKA_STRONGEST_BASIC>
-3.57415257691482

> <JCHEM_POLAR_SURFACE_AREA>
124.29000000000002

> <JCHEM_REFRACTIVITY>
36.2935

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.37e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4'-phosphopantetheine

> <JCHEM_VEBER_RULE>
0

$$$$