124398
  -OEChem-04132212513D

 30 32  0     1  0  0  0  0  0999 V2000
    1.2537   -0.3676   -1.9759 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8117   -1.0696   -1.6095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1920    2.5331   -0.5030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2311   -1.8234    0.7477 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1290   -0.2119    0.5675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2924    0.4490    0.1252 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1287   -0.3623   -0.6068 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1107    0.7674    0.1515 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7032    0.5117    1.5309 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1922    0.8217    1.5199 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8033   -0.0641   -0.9176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2778    1.3581   -0.1984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000   -0.7985    0.4208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5383    0.6215   -0.1117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2494   -0.6825    0.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9243    0.0174    0.4684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8312    1.0469   -0.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2384   -1.6297    0.4314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8498    0.1040   -0.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5563   -1.2213    0.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2484    1.8210   -0.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5699   -0.5304    1.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2009    1.1343    2.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6235    0.5872    2.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3656    1.8843    1.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0573    2.0657   -0.6295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0132   -2.6484    0.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8838    0.3944   -0.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3682   -1.9339    0.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6537   -1.9838   -1.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  7  1  0  0  0  0
  2 30  1  0  0  0  0
  3 12  2  0  0  0  0
  4 13  2  0  0  0  0
  5 16  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 16  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  1  0  0  0  0
 14 17  2  0  0  0  0
 15 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 28  1  0  0  0  0
 20 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03457

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
ON1C(=O)CCC(N2C(=O)C3=CC=CC=C3C2=O)C1=O

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

> <INCHI_KEY>
ATCLIPYVSYRXGS-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>
-0.4141257579781759

> <JCHEM_AVERAGE_POLARIZABILITY>
25.319549089636787

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <JCHEM_LOGP>
0.012525628666666913

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.459451705173954

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.1506721614955

> <JCHEM_PKA_STRONGEST_BASIC>
-6.231994247547175

> <JCHEM_POLAR_SURFACE_AREA>
94.99

> <JCHEM_REFRACTIVITY>
66.08940000000001

> <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

$$$$