9878646
  -OEChem-04132212483D

 30 32  0     1  0  0  0  0  0999 V2000
   -4.0044    0.2426   -2.1692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0116   -0.1581    2.3551 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1757   -2.5705   -0.1010 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2292    1.9636    0.0144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0721    0.5671    0.3116 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2822   -0.3922   -0.0374 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0296    0.1683    1.3008 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1264   -0.6884   -0.0004 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8512   -0.0575   -1.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3357   -0.3605   -1.0765 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6810   -0.1858    1.3221 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -1.3570   -0.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7958    0.8875   -0.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9091    0.1758    0.2204 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5334   -0.6272   -0.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2487    0.7299   -0.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8280   -1.1007   -0.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2441    1.6852   -0.1052 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8532   -0.1507   -0.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5641    1.2288   -0.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2669   -1.7765   -0.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7131    1.0301   -1.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4537   -0.4401   -2.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5135   -1.4414   -1.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4126    0.4965    2.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0506   -2.1609   -0.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0224    2.7455   -0.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9328   -0.0457   -2.1400 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8889   -0.4777   -0.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3809    1.9457   -0.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 28  1  0  0  0  0
  2 11  2  0  0  0  0
  3 12  2  0  0  0  0
  4 13  2  0  0  0  0
  5 14  2  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  7 25  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 14  1  0  0  0  0
 10 24  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 26  1  0  0  0  0
 18 20  1  0  0  0  0
 18 27  1  0  0  0  0
 19 20  2  0  0  0  0
 19 29  1  0  0  0  0
 20 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00033

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC1CC(N2C(=O)C3=CC=CC=C3C2=O)C(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H10N2O5/c16-9-5-8(10(17)14-11(9)18)15-12(19)6-3-1-2-4-7(6)13(15)20/h1-4,8-9,16H,5H2,(H,14,17,18)

> <INCHI_KEY>
HHTOWVWIVBSOKC-UHFFFAOYSA-N

> <FORMULA>
C13H10N2O5

> <MOLECULAR_WEIGHT>
274.2289

> <EXACT_MASS>
274.05897144

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-6.165526755533924e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
25.191821168420695

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(5-hydroxy-2,6-dioxopiperidin-3-yl)-2,3-dihydro-1H-isoindole-1,3-dione

> <JCHEM_LOGP>
-0.9281525706666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.388887505916733

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.21295964875481

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6489913855564526

> <JCHEM_POLAR_SURFACE_AREA>
103.78

> <JCHEM_REFRACTIVITY>
65.77340000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-(5-hydroxy-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

> <JCHEM_VEBER_RULE>
0

$$$$