Mrv1652312221618222D          

 12 10  0  0  0  0            999 V2000
   -1.4132   -0.1284    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9992    0.5711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4419   -0.1284    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.6994   -0.5423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8271   -0.8422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1413    0.2855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0143   -0.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7138   -0.5423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8558   -0.8565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1413    0.2855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0136    0.5853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7843    0.8565    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  1  1  0  0  0  0
  6  1  1  0  0  0  0
  8  3  1  0  0  0  0
  9  3  1  0  0  0  0
 10  3  1  0  0  0  0
 11  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  7  1  0  0  0  0
M  CHG  2   3   1  12  -1
M  END
> <DATABASE_ID>
DBSALT001985

> <DATABASE_NAME>
drugbank

> <SMILES>
[Cl-].C[N+](C)(C)CCOP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H14NO4P.ClH/c1-6(2,3)4-5-10-11(7,8)9;/h4-5H2,1-3H3,(H-,7,8,9);1H

> <INCHI_KEY>
PYJNAPOPMIJKJZ-UHFFFAOYSA-N

> <FORMULA>
C5H15ClNO4P

> <MOLECULAR_WEIGHT>
219.6

> <EXACT_MASS>
219.0427227

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
17.12425287213356

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[2-(trimethylazaniumyl)ethoxy]phosphonic acid chloride

> <ALOGPS_LOGP>
-3.51

> <JCHEM_LOGP>
-4.7858351941384125

> <ALOGPS_LOGS>
-1.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.1795366891596855

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.1498434665148007

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
53.0669

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.65e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ChoP chloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001985

> <NAME>
Phosphorylcholine chloride

> <DRUG_DRUGBANK_ID>
DB03945

> <DRUG_NAME>
N,N,N-Trimethyl-2-(phosphonooxy)ethanaminium

> <CAS_NUMBER>
107-73-3

> <UNII>
96AN057F7A

$$$$