5426
  -OEChem-05102405562D

 29 31  0     1  0  0  0  0  0999 V2000
    6.2619   -1.7320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    1.7552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889   -1.7552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -0.8660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    0.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.7619    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9519   -0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8695    1.4766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1793    1.0781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3445    1.0781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6542    1.4766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719   -1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.8100    0.0000 H   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
  6 25  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 15  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  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
 16 26  1  0  0  0  0
 17 19  1  0  0  0  0
 17 27  1  0  0  0  0
 18 19  2  0  0  0  0
 18 28  1  0  0  0  0
 19 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5426

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
449

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzOAAAAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAFgBAAAAHgAQAAAADCjBmAQwAIPAAACIAiFSEACCAAAkAAAIiAGIBMgIYDKAlTGUIQhgliCIiYcdi4COgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(2,6-dioxo-3-piperidyl)isoindoline-1,3-dione

> <PUBCHEM_IUPAC_CAS_NAME>
2-(2,6-dioxo-3-piperidinyl)isoindole-1,3-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

> <PUBCHEM_IUPAC_NAME>
2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[2,6-bis(oxidanylidene)piperidin-3-yl]isoindole-1,3-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
thalidomide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H10N2O4/c16-10-6-5-9(11(17)14-10)15-12(18)7-3-1-2-4-8(7)13(15)19/h1-4,9H,5-6H2,(H,14,16,17)

> <PUBCHEM_IUPAC_INCHIKEY>
UEJJHQNACJXSKW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
0.3

> <PUBCHEM_EXACT_MASS>
258.06405680

> <PUBCHEM_MOLECULAR_FORMULA>
C13H10N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
258.23

> <PUBCHEM_REFERENCE_STANDARDIZATION>
Bypass - this structure was created from CID 5426

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC(=O)NC(=O)C1N2C(=O)C3=CC=CC=C3C2=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC(=O)NC(=O)C1N2C(=O)C3=CC=CC=C3C2=O

> <PUBCHEM_CACTVS_TPSA>
83.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
258.06405680

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  14  8
13  16  8
14  17  8
16  18  8
17  19  8
18  19  8
7  5  3

$$$$