5743568
  -OEChem-04132212563D

 30 32  0     1  0  0  0  0  0999 V2000
   -1.6479   -0.0479    2.1527 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6944    2.5195    0.0205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2835   -2.0021   -0.2318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6193   -0.4142   -0.1489 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6585    0.4780    0.0464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2137    0.3510   -0.1266 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6066   -0.2461    0.9617 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6190    0.6573   -0.1596 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2725    0.1118   -1.4193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7566    0.4291   -1.3951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2543    0.0700    1.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7765    1.3072   -0.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2918   -0.9314   -0.1722 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0392    0.5692   -0.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7461   -0.7845   -0.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4214   -0.1314   -0.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3373    1.0329    0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7355   -1.7458   -0.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3567    0.0767   -0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0587   -1.2993   -0.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7537    1.7449   -0.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1499   -0.9742   -1.5042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8114    0.5547   -2.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2399   -0.0040   -2.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9250    1.5117   -1.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0542   -0.6122    1.7975 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5607    2.0920    0.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5067   -2.8034   -0.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8621   -2.0321   -0.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2315   -0.3075    0.0227 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>
DBMET00034

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC1=CC2=C(C=C1)C(=O)N(C1CCC(=O)NC1=O)C2=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)

> <INCHI_KEY>
LJBQRRQTZUJWRC-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>
-0.14823117398616187

> <JCHEM_AVERAGE_POLARIZABILITY>
25.414591729672086

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <JCHEM_LOGP>
-0.2878579656666665

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
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

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

> <JCHEM_VEBER_RULE>
0

$$$$