216326
  -OEChem-04242409012D

 32 34  0     1  0  0  0  0  0999 V2000
    4.9889   -2.0326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    1.4547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -0.2774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -0.2774    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    0.5887    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.7226    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -0.2774    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.7619   -1.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.5274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -1.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -1.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    0.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -0.2774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.7226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9519    0.2596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1793   -1.3554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8695   -1.7540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2156    0.8366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4272    1.0943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6542   -1.7540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3445   -1.3554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719    1.1256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.8974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.5326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.0874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    2.0326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.0326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 14  2  0  0  0  0
  3 15  2  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 27  1  0  0  0  0
  6 16  1  0  0  0  0
  6 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  7 20  1  0  0  0  0
  8 12  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 13  2  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 28  1  0  0  0  0
 18 19  1  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
216326

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
437

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMAAAAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAFgBAAAAHgAQAAAADCjBmAQwwIPAAACIAiVSUACCAAAkAgAIiAGIZMgIYDKA1bGUIQhgliCIyYcci4COgAAAQAASAAAAAACAACQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(4-amino-1-oxo-isoindolin-2-yl)piperidine-2,6-dione

> <PUBCHEM_IUPAC_CAS_NAME>
3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(7-amino-3-oxo-1<I>H</I>-isoindol-2-yl)piperidine-2,6-dione

> <PUBCHEM_IUPAC_NAME>
3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(7-azanyl-3-oxidanylidene-1H-isoindol-2-yl)piperidine-2,6-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(4-amino-1-keto-isoindolin-2-yl)piperidine-2,6-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H13N3O3/c14-9-3-1-2-7-8(9)6-16(13(7)19)10-4-5-11(17)15-12(10)18/h1-3,10H,4-6,14H2,(H,15,17,18)

> <PUBCHEM_IUPAC_INCHIKEY>
GOTYRUGSSMKFNF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-0.5

> <PUBCHEM_EXACT_MASS>
259.09569129

> <PUBCHEM_MOLECULAR_FORMULA>
C13H13N3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
259.26

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC(=O)NC(=O)C1N2CC3=C(C2=O)C=CC=C3N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC(=O)NC(=O)C1N2CC3=C(C2=O)C=CC=C3N

> <PUBCHEM_CACTVS_TPSA>
92.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
259.09569129

> <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>
10  13  8
10  16  8
13  17  8
16  18  8
17  19  8
18  19  8
7  4  3

$$$$
