Mrv1652303252018142D          

 13 12  0  0  0  0            999 V2000
10014.189810014.7827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10014.905810014.3706    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10013.475410014.3706    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10014.189810015.6077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10015.621610014.7827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10014.905810013.5456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10012.760810014.7827    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10016.335110014.3706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10013.174410015.4983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10012.044410014.3688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10012.349410015.4983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10017.048810014.7827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10016.335110013.5456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB022665

> <DATABASE_NAME>
foodb

> <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>
-2.2505371845730706

> <ALOGPS_LOGS>
-1.78

> <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>
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>
creatine-phosphate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022665

> <GENERIC_NAME>
Phosphocreatine

$$$$