Mrv1572004121621262D          

 21 20  0  0  0  0            999 V2000
   -0.0287   -0.3779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0179    0.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6765    0.8962    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4108    0.5183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6730   -0.7881    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6226    1.7060    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4180   -2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6946   -1.6915    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3028    2.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4684   -2.1378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7953   -0.7450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4000   -0.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288   -2.9117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3028    2.9801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4684   -2.9801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0504   -2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6981   -1.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1919    0.8854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1919   -1.6520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1595   -1.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0587    1.8031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  1  1  0  0  0  0
  3  6  1  1  0  0  0
  7  8  1  0  0  0  0
  8  5  1  6  0  0  0
  9  6  1  0  0  0  0
 10 17  1  0  0  0  0
 11  1  2  0  0  0  0
 12  4  2  0  0  0  0
 13  7  2  0  0  0  0
 14  9  2  0  0  0  0
 15 10  2  0  0  0  0
 16  8  1  0  0  0  0
 17 16  1  0  0  0  0
 18  4  1  0  0  0  0
 19  7  1  0  0  0  0
 20 10  1  0  0  0  0
 21  9  1  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=1S/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-/m0/s1

> <INCHI_KEY>
GUCKKCMJTSNWCU-BQBZGAKWSA-N

> <FORMULA>
C11H16N2O8

> <MOLECULAR_WEIGHT>
304.255

> <EXACT_MASS>
304.090665483

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
27.370412998232883

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.05

> <JCHEM_LOGP>
-2.291346324

> <ALOGPS_LOGS>
-1.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.6103133866650405

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.009026844832643

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9874826116405324

> <JCHEM_POLAR_SURFACE_AREA>
170.09999999999997

> <JCHEM_REFRACTIVITY>
64.06430000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.22e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08835

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Spaglumic acid

> <SYNONYMS>
N-Acetyl-L-β-aspartyl-L-glutamic acid; Spaglumic acid

> <INTERNATIONAL_BRANDS>
Naabak

$$$$