Mrv1652306251823472D          

 12 12  0  0  0  0            999 V2000
    1.4652   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3415   -2.3300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7478   -1.9119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7596   -1.2408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0059   -1.5764    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  5  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  4  2  0  0  0  0
  7  1  1  0  0  0  0
  7  2  1  0  0  0  0
  7  4  1  0  0  0  0
  8  3  1  0  0  0  0
  6 12  1  4  0  0  0
 12  9  1  0  0  0  0
 12 10  1  0  0  0  0
 12 11  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB021786

> <DATABASE_NAME>
foodb

> <SMILES>
CN1CC(O)=NC1=NP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H8N3O4P/c1-7-2-3(8)5-4(7)6-12(9,10)11/h2H2,1H3,(H3,5,6,8,9,10,11)

> <INCHI_KEY>
HIPLEPXPNLWKCQ-UHFFFAOYSA-N

> <FORMULA>
C4H8N3O4P

> <MOLECULAR_WEIGHT>
193.0978

> <EXACT_MASS>
193.025242271

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
15.662670345166166

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(4-hydroxy-1-methyl-2,5-dihydro-1H-imidazol-2-ylidene)amino]phosphonic acid

> <ALOGPS_LOGP>
-1.26

> <JCHEM_LOGP>
-2.610366474974908

> <ALOGPS_LOGS>
-1.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.0561016955122797

> <JCHEM_PKA_STRONGEST_ACIDIC>
-4.310009839471278

> <JCHEM_PKA_STRONGEST_BASIC>
8.321080673116567

> <JCHEM_POLAR_SURFACE_AREA>
105.72

> <JCHEM_REFRACTIVITY>
40.006899999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.23e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phosphocreatinine

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB021786

> <GENERIC_NAME>
Phosphocreatinine

$$$$