1041
  Mrv1909 04132216432D          

 32 35  0  0  1  0            999 V2000
    5.1662   -1.4290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1159   -1.4482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1159    1.4482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6412    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3412    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4036   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1662    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5787    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4036    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5787   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597   -0.6639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597    0.6639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8162    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2210    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2078    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2210   -0.4124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4934   -0.8249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2078   -0.4124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4934    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9223   -0.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4934   -1.6499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355   -0.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9223    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6368    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9223    1.6500    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
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
 24 25  1  0  0  0  0
 21 26  1  0  0  0  0
 26 22  1  0  0  0  0
 23 29  1  6  0  0  0
 24 28  1  1  0  0  0
 25 27  1  6  0  0  0
 22 30  1  1  0  0  0
 30 32  2  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03456

> <DATABASE_NAME>
drugbank

> <SMILES>
O[C@@H]1[C@@H](O)C(OC2=CC=C3C(=O)N(C4CCC(=O)NC4=O)C(=O)C3=C2)O[C@@H]([C@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H18N2O11/c22-10-4-3-9(15(26)20-10)21-16(27)7-2-1-6(5-8(7)17(21)28)31-19-13(25)11(23)12(24)14(32-19)18(29)30/h1-2,5,9,11-14,19,23-25H,3-4H2,(H,29,30)(H,20,22,26)/t9?,11-,12-,13+,14-,19?/m0/s1

> <INCHI_KEY>
CZVPTXWIUQQKHD-FLZZAFDVSA-N

> <FORMULA>
C19H18N2O11

> <MOLECULAR_WEIGHT>
450.356

> <EXACT_MASS>
450.091059408

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0009222515407744116

> <JCHEM_AVERAGE_POLARIZABILITY>
40.59553368073455

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R)-6-{[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-2,3-dihydro-1H-isoindol-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_LOGP>
-2.2356515210000003

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.50058118076251

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8216883233902172

> <JCHEM_PKA_STRONGEST_BASIC>
-3.686826763289661

> <JCHEM_POLAR_SURFACE_AREA>
199.99999999999997

> <JCHEM_REFRACTIVITY>
98.31749999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R)-6-{[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03456

> <NAME>
Thalidomide-5-O-glucuronide

$$$$