Mrv1909 02212016542D          

 14 13  0  0  0  0            999 V2000
   -0.3559   -0.8878    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.4690   -0.8878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3559   -0.0628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3559   -1.7128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1691   -0.8878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8606   -0.4242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8606    0.4399    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0435    0.4399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8606    1.2492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1927    1.7128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6227    0.4399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1943   -1.2809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8974   -0.8493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6227   -1.2424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  1  2  0  0  0  0
  5  1  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  7  8  1  1  0  0  0
  9  7  1  0  0  0  0
 10  9  1  0  0  0  0
  7 11  1  1  0  0  0
 12  2  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03484

> <DATABASE_NAME>
drugbank

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

> <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-/m0/s1

> <INCHI_KEY>
JZNWSCPGTDBMEW-YFKPBYRVSA-N

> <FORMULA>
C5H14NO6P

> <MOLECULAR_WEIGHT>
215.1415

> <EXACT_MASS>
215.055873697

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0009924557390649385

> <JCHEM_AVERAGE_POLARIZABILITY>
18.88344154974524

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2S)-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>
122.24000000000002

> <JCHEM_REFRACTIVITY>
43.8211

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.65e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-bromopropane-2-ol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03484

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01637

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
sn-glycero-3-phosphoethanolamine

> <SYNONYMS>
Glycerophosphoethanolamine

$$$$