134507
  -OEChem-04132212123D

 35 35  0     1  0  0  0  0  0999 V2000
   -0.6656   -2.7074   -0.9498 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7075   -0.5696    2.1026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7678    2.7479   -0.0849 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1671    0.8361   -1.2432 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4722   -1.4578   -1.7109 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3615   -2.1016    0.1648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4569   -0.2213    0.1276 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8902   -3.3707    0.8768 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6218   -0.9973    0.4798 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8717   -0.4526   -0.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2217    0.9725    0.2152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3219   -2.4256    0.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6246   -0.0718    0.9829 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7345    0.7798    0.4832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4779    1.4746   -0.4602 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7705    0.2211   -0.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6834    2.1311    0.7661 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7982    1.0462   -0.6945 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7113    2.9561    0.3092 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7686    2.4137   -0.4210 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8302   -1.2033   -0.5391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7532   -0.9640    1.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7205   -1.1162   -0.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7353   -0.4798   -1.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3836    1.0010    1.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4076    1.6582   -0.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4111    0.1910   -0.8004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8631    2.5603    1.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7720   -4.3614    0.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4447   -3.1215    1.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6429    0.6531   -1.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6885    4.0207    0.5225 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5703    3.0560   -0.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5835    3.0794   -0.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5075   -2.4184   -1.9068 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 13  2  0  0  0  0
  3 15  1  0  0  0  0
  3 34  1  0  0  0  0
  4 15  2  0  0  0  0
  5 21  1  0  0  0  0
  5 35  1  0  0  0  0
  6 21  2  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 27  1  0  0  0  0
  8 12  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 15  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 13 14  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 21  1  0  0  0  0
 17 19  1  0  0  0  0
 17 28  1  0  0  0  0
 18 20  1  0  0  0  0
 18 31  1  0  0  0  0
 19 20  2  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01119

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/JOAOKNHCUKCBBE-UHFFFAOYSA-N/SDF?record_type=3d

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H14N2O6/c14-11(18)9(5-6-10(16)17)15-12(19)7-3-1-2-4-8(7)13(20)21/h1-4,9H,5-6H2,(H2,14,18)(H,15,19)(H,16,17)(H,20,21)

> <INCHI_KEY>
JOAOKNHCUKCBBE-UHFFFAOYSA-N

> <FORMULA>
C13H14N2O6

> <MOLECULAR_WEIGHT>
294.263

> <EXACT_MASS>
294.085186179

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.016986331077439652

> <JCHEM_AVERAGE_POLARIZABILITY>
27.841917703768917

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(1-carbamoyl-3-carboxypropyl)carbamoyl]benzoic acid

> <JCHEM_LOGP>
-0.4082006839999996

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.248952945181996

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2995994500826393

> <JCHEM_PKA_STRONGEST_BASIC>
-1.7458995550959855

> <JCHEM_POLAR_SURFACE_AREA>
146.79

> <JCHEM_REFRACTIVITY>
70.4804

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-[(1-carbamoyl-3-carboxypropyl)carbamoyl]benzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$