Mrv1909 12021903562D          

 13 12  0  0  0  0            999 V2000
    2.5006   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716    0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -0.2062    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.0312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2 12  2  0  0  0  0
  3  8  2  0  0  0  0
  3  4  1  0  0  0  0
  4  9  1  0  0  0  0
  3  5  1  0  0  0  0
  6  2  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13191

> <DATABASE_NAME>
drugbank

> <SMILES>
CN(CC(O)=O)C(=N)NP(O)(O)=O

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

> <INCHI_KEY>
DRBBFCLWYRJSJZ-UHFFFAOYSA-N

> <FORMULA>
C4H10N3O5P

> <MOLECULAR_WEIGHT>
211.1131

> <EXACT_MASS>
211.035806957

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
16.816666956409527

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(N-methyl-N'-phosphonocarbamimidamido)acetic acid

> <ALOGPS_LOGP>
-2.01

> <JCHEM_LOGP>
-2.250537210811644

> <ALOGPS_LOGS>
-1.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.196526834051946

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.0991444291105295

> <JCHEM_PKA_STRONGEST_BASIC>
13.572339780195906

> <JCHEM_POLAR_SURFACE_AREA>
133.95000000000002

> <JCHEM_REFRACTIVITY>
53.17790000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.52e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{5-methoxy-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methanesulfinyl]-1,3-benzodiazol-1-ylsulfonyl}phenoxyacetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13191

> <DRUG_GROUPS>
nutraceutical

> <GENERIC_NAME>
Phosphocreatine

> <SYNONYMS>
Creatine phosphate; Creatine phosphic acid; Creatine-P; Fosfocreatine; N-(N-phosphonoamido)sarcosine; N-(Phosphonoamidino)sarcosine; N-phosphocreatine; N-Phosphorylcreatine; phosphorylcreatine

> <SALTS>
Phosphocreatine sodium

$$$$