Mrv1909 02022017592D          

 14 14  0  0  0  0            999 V2000
   -0.5516    0.4242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8065   -0.3603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1391   -0.8453    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.5282   -0.3603    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2733    0.4241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1391   -1.6703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8536   -2.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5681   -1.6702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8536   -2.9077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3798   -0.7938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1094   -0.2838    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1413    0.1916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1037    1.0373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5911   -0.6153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  4  5  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
  4 12  1  1  0  0  0
  1 13  2  0  0  0  0
  2 14  1  0  0  0  0
M  CHG  1   3   1
M  END
> <DATABASE_ID>
DB01797

> <DATABASE_NAME>
drugbank

> <SMILES>
NC[C@@]1(O)NC(=O)C(O)=[N+]1CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H9N3O5/c7-2-6(14)8-4(12)5(13)9(6)1-3(10)11/h14H,1-2,7H2,(H2,8,10,11,12)/p+1/t6-/m1/s1

> <INCHI_KEY>
IMYOMVNQPPPJHU-ZCFIWIBFSA-O

> <FORMULA>
C6H10N3O5

> <MOLECULAR_WEIGHT>
204.1607

> <EXACT_MASS>
204.062045445

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9946857104429747

> <JCHEM_AVERAGE_POLARIZABILITY>
17.487764783229288

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-(aminomethyl)-3-(carboxymethyl)-2,4-dihydroxy-5-oxo-2,5-dihydro-1H-imidazol-3-ium

> <ALOGPS_LOGP>
-0.41

> <JCHEM_LOGP>
-7.540201109152681

> <ALOGPS_LOGS>
-1.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.2800952523660984

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.235861003001796

> <JCHEM_PKA_STRONGEST_BASIC>
7.24595592237202

> <JCHEM_POLAR_SURFACE_AREA>
135.89

> <JCHEM_REFRACTIVITY>
53.66250000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.20e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-(aminomethyl)-1-(carboxymethyl)-2,5-dihydroxy-4-oxo-3H-imidazol-1-ium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01797

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01014

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2R)-2-(aminomethyl)-2,4-dihydroxy-5-oxo-3-(2-oxoethyl)-2,5-dihydro-1H-imidazol-3-ium

$$$$