44250311
  -OEChem-10261720003D

 30 32  0     1  0  0  0  0  0999 V2000
   -1.6485   -0.0521    2.1532 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6980    2.5200    0.0206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2864   -2.0000   -0.2378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6191   -0.4143   -0.1501 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6584    0.4771    0.0467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2136    0.3513   -0.1252 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6067   -0.2480    0.9612 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6190    0.6579   -0.1577 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2723    0.1154   -1.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7565    0.4324   -1.3941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2545    0.0680    1.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7768    1.3072   -0.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2916   -0.9311   -0.1720 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0394    0.5690   -0.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7460   -0.7845   -0.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4214   -0.1310   -0.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3376    1.0324    0.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7351   -1.7461   -0.1478 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3567    0.0760   -0.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0584   -1.2997   -0.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7534    1.7456   -0.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1498   -0.9703   -1.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8112    0.5605   -2.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2397    0.0014   -2.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9250    1.5151   -1.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0544   -0.6162    1.7962 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5613    2.0914    0.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5060   -2.8035   -0.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8616   -2.0328   -0.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2315   -0.3084    0.0222 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 19  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
 17 27  1  0  0  0  0
 18 20  2  0  0  0  0
 18 28  1  0  0  0  0
 19 20  1  0  0  0  0
 20 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01545

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]N1C(=O)C([H])([H])C([H])([H])[C@]([H])(N2C(=O)C3=C([H])C([H])=C(O)C([H])=C3C2=O)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H10N2O5/c16-6-1-2-7-8(5-6)13(20)15(12(7)19)9-3-4-10(17)14-11(9)18/h1-2,5,9,16H,3-4H2,(H,14,17,18)/t9-/m0/s1

> <INCHI_KEY>
LJBQRRQTZUJWRC-VIFPVBQESA-N

> <FORMULA>
C13H10N2O5

> <MOLECULAR_WEIGHT>
274.232

> <EXACT_MASS>
274.05897143

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
25.47135198400744

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.34

> <JCHEM_LOGP>
-0.2878579656666665

> <ALOGPS_LOGS>
-1.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.59334265215638

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.75946994703461

> <JCHEM_PKA_STRONGEST_BASIC>
-6.42859727697074

> <JCHEM_POLAR_SURFACE_AREA>
103.78

> <JCHEM_REFRACTIVITY>
66.3057

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.99e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(3S)-2,6-dioxopiperidin-3-yl]-5-hydroxyisoindole-1,3-dione

> <JCHEM_VEBER_RULE>
0

$$$$