134629
  -OEChem-04112219273D

 32 33  0     1  0  0  0  0  0999 V2000
   -2.1666    2.3592   -0.7940 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7452   -0.5181   -0.4481 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5149   -0.0085    2.1052 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6785   -2.5716   -1.3190 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3910   -2.3822    0.5446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3927    0.4523    0.0210 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9242    0.8836   -0.6267 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7726    0.2924    0.3966 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2355   -1.1381    0.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7004   -1.2588    0.5537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6018    1.2718   -0.4155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5555   -0.2911   -0.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6524    0.2858    0.9208 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0188    0.5121    0.3831 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7319   -0.5334   -0.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5334    1.7918    0.4571 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0121   -0.2904   -0.6655 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8138    2.0349   -0.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5531    0.9938   -0.6017 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1947   -1.8855   -0.2488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8881    0.5648    1.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6383   -1.8344    0.7751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0983   -1.4239   -0.8767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8462   -1.0562    1.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0501   -2.2763    0.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1765    0.6859   -0.9445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5006    1.5423   -1.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9634    2.6073    0.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6193   -1.0820   -1.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2352    3.0346    0.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5512    1.1828   -0.9861 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3117   -3.4802   -1.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 12  2  0  0  0  0
  3 13  2  0  0  0  0
  4 20  1  0  0  0  0
  4 32  1  0  0  0  0
  5 20  2  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 26  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  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
 15 17  2  0  0  0  0
 15 20  1  0  0  0  0
 16 18  1  0  0  0  0
 16 28  1  0  0  0  0
 17 19  1  0  0  0  0
 17 29  1  0  0  0  0
 18 19  2  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01118

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$