11778087
  -OEChem-04132212553D

 30 32  0     1  0  0  0  0  0999 V2000
   -1.5152   -0.0745    2.1617 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0211    1.8324   -0.1637 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6337   -2.7568   -0.0492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4202    0.6842   -0.1579 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8443    2.6762   -0.1074 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0945   -0.5183   -0.1257 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4401    0.3170    0.9633 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5201   -0.7089   -0.1711 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1151   -0.0756   -1.4180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6202   -0.2718   -1.4145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1190   -0.1108    1.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5129    0.7196   -0.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8150   -1.5536   -0.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9505    0.4540   -0.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1332   -0.9206   -0.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2497    0.3039   -0.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0144    1.3326   -0.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3893   -1.4892   -0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2970    0.7788   -0.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4826   -0.6184    0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7420   -1.7832   -0.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6831   -0.5279   -2.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9053    0.9989   -1.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8755   -1.3363   -1.4641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0582    0.2249   -2.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8652    0.6927    1.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5324   -2.5630    0.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1695    1.4279   -0.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4913   -1.0219    0.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8937    2.8768   -0.1387 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 16  2  0  0  0  0
  5 17  1  0  0  0  0
  5 30  1  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 16  1  0  0  0  0
  7 26  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 16  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 27  1  0  0  0  0
 19 20  1  0  0  0  0
 19 28  1  0  0  0  0
 20 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03458

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC1=C2C(=O)N(C3CCC(=O)NC3=O)C(=O)C2=CC=C1

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

> <INCHI_KEY>
XMPJICVFSDYOEG-UHFFFAOYSA-N

> <FORMULA>
C13H10N2O5

> <MOLECULAR_WEIGHT>
274.232

> <EXACT_MASS>
274.05897143

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.24413114766550545

> <JCHEM_AVERAGE_POLARIZABILITY>
25.325105810337597

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2,6-dioxopiperidin-3-yl)-4-hydroxy-2,3-dihydro-1H-isoindole-1,3-dione

> <JCHEM_LOGP>
0.3621420343333335

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.593314131011217

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.4908832968742995

> <JCHEM_PKA_STRONGEST_BASIC>
-6.281054420032149

> <JCHEM_POLAR_SURFACE_AREA>
103.78

> <JCHEM_REFRACTIVITY>
66.3057

> <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

$$$$