Mrv1909 04122201122D          

 21 21  0  0  0  0            999 V2000
    5.9370   -0.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    3.3001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6514    0.8251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    2.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7936   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7936    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.4126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513    3.3001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 10  2  0  0  0  0
  3 11  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
 18  6  1  0  0  0  0
 18 11  1  0  0  0  0
  8 19  1  0  0  0  0
  4 19  2  0  0  0  0
 19 20  1  0  0  0  0
 10 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01121

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)CCC(NC(=O)C1=C(C=CC=C1)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H13NO7/c15-10(16)6-5-9(13(20)21)14-11(17)7-3-1-2-4-8(7)12(18)19/h1-4,9H,5-6H2,(H,14,17)(H,15,16)(H,18,19)(H,20,21)

> <INCHI_KEY>
QIWKCQDJZPRXNS-UHFFFAOYSA-N

> <FORMULA>
C13H13NO7

> <MOLECULAR_WEIGHT>
295.247

> <EXACT_MASS>
295.069201763

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.013905001530347108

> <JCHEM_AVERAGE_POLARIZABILITY>
27.318806233728004

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(2-carboxyphenyl)formamido]pentanedioic acid

> <JCHEM_LOGP>
0.39874192966666694

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-3

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.5561612437757586

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8392483333419154

> <JCHEM_PKA_STRONGEST_BASIC>
-1.7887312583332393

> <JCHEM_POLAR_SURFACE_AREA>
141.0

> <JCHEM_REFRACTIVITY>
68.65820000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2-carboxyphenyl)formamido]pentanedioic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01121

> <NAME>
2-(o-carboxybenzamido)glutaric acid

$$$$