Mrv1909 09212019412D          

 13 12  0  0  0  0            999 V2000
    0.1658    0.0551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8803   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5948    0.0551    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5948    0.8802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3092   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0237    0.0552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5486   -0.3572    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2631   -0.7698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1362   -1.0717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9612    0.3572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1987    1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0237    1.0717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15872

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB15872

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
L-alpha-Glycerophosphorylethanolamine

> <SYNONYMS>
Ethanolamine glycerophosphate anhydrous; L-alpha-Glycerophosphorylethanolamine

$$$$