Mrv1909 04112223272D          

 20 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
    7.3659    2.0627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6514    0.8251    0.0000 N   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
    6.6514    1.6501    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
    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
  4 14  2  0  0  0  0
  5  9  1  0  0  0  0
  5 14  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
  8 14  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 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 19  6  1  0  0  0  0
 19 11  1  0  0  0  0
 10 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01118

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)C1=C(C=CC=C1)C(=O)NC1CCC(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H12N2O5/c16-10-6-5-9(12(18)15-10)14-11(17)7-3-1-2-4-8(7)13(19)20/h1-4,9H,5-6H2,(H,14,17)(H,19,20)(H,15,16,18)

> <INCHI_KEY>
QTUSGYNZYGYXIN-UHFFFAOYSA-N

> <FORMULA>
C13H12N2O5

> <MOLECULAR_WEIGHT>
276.248

> <EXACT_MASS>
276.074621494

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.017340886950053012

> <JCHEM_AVERAGE_POLARIZABILITY>
25.439139522655967

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(2,6-dioxopiperidin-3-yl)carbamoyl]benzoic acid

> <JCHEM_LOGP>
-0.19624666399999974

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.615612446392571

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.661341718190248

> <JCHEM_PKA_STRONGEST_BASIC>
-1.7478064906025401

> <JCHEM_POLAR_SURFACE_AREA>
112.57000000000001

> <JCHEM_REFRACTIVITY>
67.4026

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2,6-dioxopiperidin-3-yl)carbamoyl]benzoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01118

> <NAME>
alpha-(o-carboxybenzamido)glutarimide

$$$$