Mrv0541 08301308432D          

 21 23  0  0  0  0            999 V2000
    9.5953   -5.2513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5450   -5.2706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5450   -2.3743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0702   -3.8225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7703   -3.8225    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8328   -4.5369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5953   -3.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0078   -3.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8328   -3.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0078   -4.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2889   -4.4864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2889   -3.1586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5083   -4.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5083   -3.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2453   -3.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7937   -4.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7937   -2.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0792   -4.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0792   -3.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3648   -4.6475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3647   -2.9975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 11  2  0  0  0  0
  3 12  2  0  0  0  0
  4 15  2  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 10  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 15  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01114

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H10N2O6/c16-8-3-5-6(4-9(8)17)13(21)15(12(5)20)7-1-2-10(18)14-11(7)19/h3-4,7,16-17H,1-2H2,(H,14,18,19)

> <INCHI_KEY>
JBCNYDFXFUMCRO-UHFFFAOYSA-N

> <FORMULA>
C13H10N2O6

> <MOLECULAR_WEIGHT>
290.2283

> <EXACT_MASS>
290.053886062

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.19524076226340967

> <JCHEM_AVERAGE_POLARIZABILITY>
26.463083018783397

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.26

> <JCHEM_LOGP>
-0.5914232873333329

> <ALOGPS_LOGS>
-1.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.858908563098195

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.615860805661669

> <JCHEM_PKA_STRONGEST_BASIC>
-6.428468718762239

> <JCHEM_POLAR_SURFACE_AREA>
124.01

> <JCHEM_REFRACTIVITY>
68.2866

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.61e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01114

> <NAME>
5,6-dihydroxythalidomide

> <UNII>
QEA20YZ2JY

$$$$