Mrv1652306221717232D          

 15 12  0  0  0  0            999 V2000
    0.8978    0.2066    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5302    0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1837   -0.2066    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5302    1.0334    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2443   -0.2066    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6723   -0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1107   -0.5949    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0501    0.4697    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.9583    0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8978    1.0334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6723   -1.0334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3988    0.2066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2443   -1.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3988    0.4321    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.0501   -1.0084    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  2  1  0  0  0  0
  6  9  1  0  0  0  0
  7  1  1  0  0  0  0
  8  1  1  0  0  0  0
  9  5  1  0  0  0  0
 10  1  2  0  0  0  0
 11  6  1  0  0  0  0
 12  6  2  0  0  0  0
 13  5  1  0  0  0  0
M  CHG  4   7  -1   8  -1  14   1  15   1
M  END
> <DATABASE_ID>
DBSALT002491

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].[Na+].CN(CC(O)=O)C(=N)NP([O-])([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H10N3O5P.2Na/c1-7(2-3(8)9)4(5)6-13(10,11)12;;/h2H2,1H3,(H,8,9)(H4,5,6,10,11,12);;/q;2*+1/p-2

> <INCHI_KEY>
RNTXMYSPASRLFT-UHFFFAOYSA-L

> <FORMULA>
C4H8N3Na2O5P

> <MOLECULAR_WEIGHT>
255.077

> <EXACT_MASS>
254.99969593

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
15.914845463835523

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
disodium [N'-(carboxymethyl)-N'-methylcarbamimidamido]phosphonate

> <ALOGPS_LOGP>
-1.16

> <JCHEM_LOGP>
-2.2505371845730706

> <ALOGPS_LOGS>
-1.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.19652688362524

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.0991338600025724

> <JCHEM_PKA_STRONGEST_BASIC>
13.527877319412738

> <JCHEM_POLAR_SURFACE_AREA>
139.61

> <JCHEM_REFRACTIVITY>
50.93450000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.35e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
disodium N'-(carboxymethyl)-N'-methylcarbamimidamidophosphonate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002491

> <NAME>
Phosphocreatine sodium

> <DRUG_DRUGBANK_ID>
DB13191

> <DRUG_NAME>
Phosphocreatine

> <CAS_NUMBER>
922-32-7

> <UNII>
79577SJY6E

$$$$