Mrv1909 01102015282D          

 15 15  0  0  0  0            999 V2000
    1.7861    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0716   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  4  5  1  1  0  0  0
  6  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
 12  7  1  0  0  0  0
  9 12  1  0  0  0  0
 14  8  1  0  0  0  0
 10  9  2  0  0  0  0
 14 10  1  0  0  0  0
 11 10  1  0  0  0  0
 12 13  2  0  0  0  0
 14 15  2  0  0  0  0
M  END
> <DATABASE_ID>
DB04334

> <DATABASE_NAME>
drugbank

> <SMILES>
N[C@@H](CC1=CC(=O)C(O)=CC1=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H9NO5/c10-5(9(14)15)1-4-2-7(12)8(13)3-6(4)11/h2-3,5,13H,1,10H2,(H,14,15)/t5-/m0/s1

> <INCHI_KEY>
AGMJSPIGDFKRRO-YFKPBYRVSA-N

> <FORMULA>
C9H9NO5

> <MOLECULAR_WEIGHT>
211.1715

> <EXACT_MASS>
211.048072403

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.947310601485089

> <JCHEM_AVERAGE_POLARIZABILITY>
19.03316276798293

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.02

> <JCHEM_LOGP>
-2.7784074538421977

> <ALOGPS_LOGS>
-2.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
5.8378544946733495

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7302422779675064

> <JCHEM_PKA_STRONGEST_BASIC>
9.034904358677661

> <JCHEM_POLAR_SURFACE_AREA>
117.69000000000003

> <JCHEM_REFRACTIVITY>
51.370400000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.01e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(4-{2-[(6S)-2-amino-4-oxo-1H,5H,6H,7H,8H-pyrido[2,3-d]pyrimidin-6-yl]ethyl}phenyl)formamido]pentanedioic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04334

> <SECONDARY_ACCESSION_NUMBERS>
EXPT03094

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-hydroxydopa quinone

> <SYNONYMS>
(S)-α-amino-4-hydroxy-3,6-dioxo-1,4-cyclohexadiene-1-propanoic acid; 6-Hydroxyphenylalanine-3,4-dione; L-topaquinone; Topa quinone; Topaquinone

$$$$