Mrv1652310211602582D          

 16 16  0  0  1  0            999 V2000
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 12 16  1  6  0  0  0
M  END
> <DATABASE_ID>
DB12878

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H11ClN2O3/c11-5-1-2-6(7(12)3-5)9(14)4-8(13)10(15)16/h1-3,8H,4,12-13H2,(H,15,16)/t8-/m0/s1

> <INCHI_KEY>
HQLHZNDJQSRKDT-QMMMGPOBSA-N

> <FORMULA>
C10H11ClN2O3

> <MOLECULAR_WEIGHT>
242.66

> <EXACT_MASS>
242.0458199

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
23.120422356122408

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoic acid

> <ALOGPS_LOGP>
-1.33

> <JCHEM_LOGP>
-1.303924146730114

> <ALOGPS_LOGS>
-2.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.018915221402896

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.9249893681811985

> <JCHEM_PKA_STRONGEST_BASIC>
8.964495657296467

> <JCHEM_POLAR_SURFACE_AREA>
106.41

> <JCHEM_REFRACTIVITY>
59.855000000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.34e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12878

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
AV-101

> <SYNONYMS>
(2S)-2-amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoic acid; 4-chlorokynurenine; L-4-chlorokynurenine; L-4-CL-KYN

$$$$