Mrv1909 02022018202D          

 16 16  0  0  0  0            999 V2000
   -0.4018    1.8965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1163    1.4840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1163    0.6588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4018    0.2463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3126    0.6588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3126    1.4840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4018    2.7216    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4018   -0.5786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8308    1.8965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1164    3.1341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0271    0.2463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0271   -0.5786    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3126   -0.9912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7416   -0.9912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7416   -1.8162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4562   -0.5786    0.0000 O   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 14  1  0  0  0  0
 12 13  1  1  0  0  0
  1  7  2  0  0  0  0
  4  8  2  0  0  0  0
 14 16  2  0  0  0  0
 14 15  1  0  0  0  0
  2  9  1  0  0  0  0
  7 10  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03631

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N=C1C=C(C[C@H](N)C(O)=O)C(=O)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C9H10N2O4/c10-5-1-4(2-6(11)9(14)15)7(12)3-8(5)13/h1,3,6,10,13H,2,11H2,(H,14,15)/b10-5-/t6-/m0/s1

> <INCHI_KEY>
FKLZKBKFGLLJJV-HPWAZMHGSA-N

> <FORMULA>
C9H10N2O4

> <MOLECULAR_WEIGHT>
210.1867

> <EXACT_MASS>
210.064056818

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.04798498543628671

> <JCHEM_AVERAGE_POLARIZABILITY>
19.49715687357413

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-(4-hydroxy-3-imino-6-oxocyclohexa-1,4-dien-1-yl)propanoic acid

> <ALOGPS_LOGP>
-2.51

> <JCHEM_LOGP>
-5.335739241917182

> <ALOGPS_LOGS>
-2.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.5222171872991836

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7416474584115158

> <JCHEM_PKA_STRONGEST_BASIC>
9.173325282388705

> <JCHEM_POLAR_SURFACE_AREA>
124.47000000000001

> <JCHEM_REFRACTIVITY>
63.8424

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.20e-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>
DB03631

> <SECONDARY_ACCESSION_NUMBERS>
EXPT03144

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-(4-hydroxy-3-imino-6-oxo-cyclohexa-1,4-dienyl)-alanine

$$$$