Mrv0541 07051318122D          

 21 20  0  0  0  0            999 V2000
    3.9188   10.0768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3313    9.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9188    8.6478    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3313    7.9334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1563    7.9334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7396    7.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3271    6.6355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5646    7.3500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0938    8.6478    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6813    7.9334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8563    7.9334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0938    7.2189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4438    7.2189    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8563    6.5044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6813    6.5044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6427    5.7075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6188    7.2189    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2063    7.9334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6188    8.6478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6187    7.9334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1563    9.3623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  3  9  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 13 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
  2 21  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08835

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1/C11H16N2O8/c1-5(14)12-7(11(20)21)4-8(15)13-6(10(18)19)2-3-9(16)17/h6-7H,2-4H2,1H3,(H,12,14)(H,13,15)(H,16,17)(H,18,19)(H,20,21)/t6-,7+/s2

> <INCHI_KEY>
InChIKey=GUCKKCMJTSNWCU-JHPDDGAFNA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
26.960046536977067

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
304.090665498

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H16N2O8

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-[(3S)-3-carboxy-3-acetamidopropanamido]pentanedioic acid

> <ALOGPS_LOGP>
-1.05

> <JCHEM_LOGP>
-2.291346324

> <ALOGPS_LOGS>
-1.97

> <JCHEM_MASS>
304.2533

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.610315398048848

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0090345022897376

> <JCHEM_PKA_STRONGEST_BASIC>
-1.483276499558611

> <JCHEM_POLAR_SURFACE_AREA>
170.1

> <JCHEM_REFRACTIVITY>
64.0643

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.22e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[(3S)-3-carboxy-3-acetamidopropanamido]pentanedioic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08835

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Spaglumic Acid

> <SYNONYMS>
N-(N-Acetyl-l-β-aspartyl)-l-glutamic acid ; NAAG

> <BRANDS>
Naabak

$$$$