444183
  -OEChem-09212015413D

 27 26  0     1  0  0  0  0  0999 V2000
   -1.0574   -1.5670    0.1193 P   0  0  1  0  0  0  0  0  0  0  0  0
    0.2951   -0.8740   -0.4406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9852   -0.3340    0.6088 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0804   -0.7043   -0.8459 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3992    1.5943   -0.0301 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7811   -2.0979   -1.2276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8315   -2.6319    1.1539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4618    2.8680   -0.4283 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3480    0.3708   -0.2532 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1408   -0.2045    0.4788 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2805    1.1045    0.7016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2717    0.7343   -0.2775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1553    1.7416    0.4408 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0352    1.0212   -1.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5781    0.5933    0.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4597   -0.9307    1.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6622    0.4425    1.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7780    1.9551    1.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3347    1.2025   -0.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7821    0.3397   -1.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0842    1.2583    0.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6565    2.0946    1.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3649   -1.3025   -0.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8322    0.8296   -0.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5622   -2.6856   -1.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5992    3.3379   -0.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0106    3.5544    0.0877 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  6  1  0  0  0  0
  1  7  2  0  0  0  0
  2 10  1  0  0  0  0
  3 12  1  0  0  0  0
  4  9  1  0  0  0  0
  4 23  1  0  0  0  0
  5 11  1  0  0  0  0
  5 24  1  0  0  0  0
  6 25  1  0  0  0  0
  8 13  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 13  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15872

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NCCOP(O)(=O)OC[C@H](O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C5H14NO6P/c6-1-2-11-13(9,10)12-4-5(8)3-7/h5,7-8H,1-4,6H2,(H,9,10)/t5-/m1/s1

> <INCHI_KEY>
JZNWSCPGTDBMEW-RXMQYKEDSA-N

> <FORMULA>
C5H14NO6P

> <MOLECULAR_WEIGHT>
215.142

> <EXACT_MASS>
215.055874173

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0009924557390649236

> <JCHEM_AVERAGE_POLARIZABILITY>
18.890359047463612

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-2,3-dihydroxypropoxy]phosphinic acid

> <ALOGPS_LOGP>
-2.31

> <JCHEM_LOGP>
-3.3911924765119976

> <ALOGPS_LOGS>
-0.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.641343579378523

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8690882900003907

> <JCHEM_PKA_STRONGEST_BASIC>
9.999830157645516

> <JCHEM_POLAR_SURFACE_AREA>
122.24000000000001

> <JCHEM_REFRACTIVITY>
43.8211

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.65e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
unii-71TH42O2CQ

> <JCHEM_VEBER_RULE>
0

$$$$