Mrv1718003251823172D          

 17 17  0  0  0  0            999 V2000
   -1.4289    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578   -0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  2  0  0  0  0
  5  2  2  0  0  0  0
  6  3  1  0  0  0  0
  7  1  1  0  0  0  0
  7  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
  9 10  1  0  0  0  0
 11  8  1  0  0  0  0
  9 12  1  0  0  0  0
 13 10  2  0  0  0  0
 14 10  1  0  0  0  0
  7 15  1  1  0  0  0
 16  8  1  0  0  0  0
  9 17  1  1  0  0  0
M  END
> <DATABASE_ID>
DB02725

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](N)(CC[C@@]1([H])C=CC([H])(N)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H16N2O2/c11-8-4-1-7(2-5-8)3-6-9(12)10(13)14/h1-2,4-5,7-9H,3,6,11-12H2,(H,13,14)/t7-,8?,9-/m0/s1

> <INCHI_KEY>
LAJWZJCOWPUSOA-SMOXQLQSSA-N

> <FORMULA>
C10H16N2O2

> <MOLECULAR_WEIGHT>
196.2462

> <EXACT_MASS>
196.121177766

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
20.586358182984725

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-4-(4-aminocyclohexa-2,5-dien-1-yl)butanoic acid

> <ALOGPS_LOGP>
-2.30

> <JCHEM_LOGP>
-2.565886542221691

> <ALOGPS_LOGS>
-1.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.6297185300415395

> <JCHEM_PKA_STRONGEST_BASIC>
9.736023253389927

> <JCHEM_POLAR_SURFACE_AREA>
89.34

> <JCHEM_REFRACTIVITY>
56.024899999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.00e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-4-(4-aminocyclohexa-2,5-dien-1-yl)butanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02725

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00424

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-Amino-4-(4-Amino-Cyclohexa-2,5-Dienyl)-Butyric Acid

$$$$