Mrv1533006021513192D          

 17 16  0  0  0  0            999 V2000
   -2.9427    1.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2447    0.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8157    1.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1177    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2927    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4197   -1.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1822   -1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0072   -1.0717    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5302    1.0717    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.2447   -1.7861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4197   -0.3572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0552   -1.1822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0552    0.4677    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.8802   -0.3572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7697   -0.3572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0552   -0.3572    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.5947   -1.7861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  8  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  1  1  0  0  0  0
  9  2  1  0  0  0  0
  9  3  1  0  0  0  0
  9  4  1  0  0  0  0
 10  6  1  0  0  0  0
  8 11  1  1  0  0  0
 14  5  1  0  0  0  0
 15  7  1  0  0  0  0
 16 12  2  0  0  0  0
 16 13  1  0  0  0  0
 16 14  1  0  0  0  0
 16 15  1  0  0  0  0
  8 17  1  1  0  0  0
M  CHG  2   9   1  13  -1
M  END
> <DATABASE_ID>
DB04660

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](O)(CO)COP([O-])(=O)OCC[N+](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C8H20NO6P/c1-9(2,3)4-5-14-16(12,13)15-7-8(11)6-10/h8,10-11H,4-7H2,1-3H3/t8-/m1/s1

> <INCHI_KEY>
SUHOQUVVVLNYQR-MRVPVSSYSA-N

> <FORMULA>
C8H20NO6P

> <MOLECULAR_WEIGHT>
257.223

> <EXACT_MASS>
257.102824366

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
24.74272356916039

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-2,3-dihydroxypropyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
-2.56

> <JCHEM_LOGP>
-5.728311425471745

> <ALOGPS_LOGS>
-1.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.641245557329462

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8553451472945346

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9689647678822215

> <JCHEM_POLAR_SURFACE_AREA>
99.05000000000001

> <JCHEM_REFRACTIVITY>
68.6823

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.96e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
Alpha-GPC

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04660

> <DRUG_GROUPS>
experimental; investigational

> <GENERIC_NAME>
Choline alfoscerate

> <SYNONYMS>
(2R)-2,3-dihydroxypropyl 2-(trimethylammonio)ethyl phosphate; alpha-Glycerophosphorylcholine; Choline alfoscerate; Choline alphoscerate; Choline glycerophosphate; Cholini glycerophosphas; Glicerofosfato de colina; Glycerol phosphorylcholine; Glycerol-3-phosphatidylcholine; glycerol-3-phosphocholine; Glycerophosphate de choline; Glycerophosphocholine; Glycerophosphorylcholine; GPCho; L-alpha-Glycerophosphocholine; L-alpha-Glycerophosphorylcholine; sn-3-GPC; sn-Glycero-3-phosphocholine

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