Mrv1909 11261921492D          

 13 11  0  0  0  0            999 V2000
    4.4973   -0.8251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4973    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.4973    0.8251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3224    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6722    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2149   -0.1169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5003    1.1206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0713    0.2954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3577    0.2954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6432   -0.9421    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7858   -0.1169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6432   -0.1169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5003    0.2954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  6 13  1  0  0  0  0
  7 13  2  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 12  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002269

> <DATABASE_NAME>
drugbank

> <SMILES>
OP(O)(O)=O.NC(N)=NCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H7N3O2.H3O4P/c4-3(5)6-1-2(7)8;1-5(2,3)4/h1H2,(H,7,8)(H4,4,5,6);(H3,1,2,3,4)

> <INCHI_KEY>
HBOGVDDPCCTYJI-UHFFFAOYSA-N

> <FORMULA>
C3H10N3O6P

> <MOLECULAR_WEIGHT>
215.102

> <EXACT_MASS>
215.030722052

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
10.574509629381675

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(diaminomethylidene)amino]acetic acid; phosphoric acid

> <ALOGPS_LOGP>
-1.57

> <JCHEM_LOGP>
-3.1801836382121538

> <ALOGPS_LOGS>
-0.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2489504021985325

> <JCHEM_PKA_STRONGEST_BASIC>
11.777680548302877

> <JCHEM_POLAR_SURFACE_AREA>
101.69999999999999

> <JCHEM_REFRACTIVITY>
26.425200000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.87e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-{[(1S)-1-{[(1S)-1-carbamoyl-2-carboxyethyl]carbamoyl}-2-phenylethyl]amino}-4-phenylbutanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002269

> <NAME>
Glycocyamine phosphate

> <DRUG_DRUGBANK_ID>
DB02751

> <DRUG_NAME>
Glycocyamine

> <CAS_NUMBER>
81129-50-2

> <UNII>
IFB3AE498K

$$$$