Mrv0541 02231218472D          

 12 11  0  0  1  0            999 V2000
   10.2409   -6.0818    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0671   -6.0780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8885   -6.9686    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5551   -5.6233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4764   -5.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4002   -7.6165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5475   -4.7175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8161   -5.9871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2986   -5.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0931   -8.3821    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7539   -6.1164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7080   -4.6418    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  6  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0000854

> <DATABASE_NAME>
bmdb

> <SMILES>
OC(=O)CC[C@H](NC=N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H10N2O4/c7-3-8-4(6(11)12)1-2-5(9)10/h3-4H,1-2H2,(H2,7,8)(H,9,10)(H,11,12)/t4-/m0/s1

> <INCHI_KEY>
NRXIKWMTVXPVEF-BYPYZUCNSA-N

> <FORMULA>
C6H10N2O4

> <MOLECULAR_WEIGHT>
174.1546

> <EXACT_MASS>
174.064056818

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
15.606845304849282

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-methanimidamidopentanedioic acid

> <ALOGPS_LOGP>
-1.33

> <JCHEM_LOGP>
-2.798527987203597

> <ALOGPS_LOGS>
-1.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.2072610324205115

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.4944436183792384

> <JCHEM_PKA_STRONGEST_BASIC>
10.878089693775339

> <JCHEM_POLAR_SURFACE_AREA>
110.48000000000002

> <JCHEM_REFRACTIVITY>
48.713

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.28e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-formimino-L-glutamate

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0000854

> <GENERIC_NAME>
Formiminoglutamic acid

> <SYNONYMS>
Formimino-glu; Formimino-l-glutamate; Formimino-l-glutamic acid; Formiminoglutamate; N-(iminomethyl)-l-glutamic acid; N-formimidoyl-Glutamic acid; N-formimidoyl-l-glutamate; N-formimidoyl-l-glutamic acid; N-formimino-glutamate; N-formimino-l-glutamate; N-formimino-l-glutamic acid

$$$$