132317525
  -OEChem-06192423292D

 31 32  0     1  0  0  0  0  0999 V2000
    4.9889   -2.9120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6103    2.4996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -1.1567    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    0.8047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.3520    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320   -0.6567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    0.5985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -1.9615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -1.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781    1.7552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2566    1.9615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5673    2.9120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2908   -0.2558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9684    1.2182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3751    0.6859    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.4633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -1.7767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8819   -1.1567    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -0.5367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.7767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3815    0.3433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.3467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.9667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6707    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1739    3.0398    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1532    3.3735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 15  2  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  4 26  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
 10 13  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 14  1  0  0  0  0
 12 25  1  0  0  0  0
 13 14  2  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
132317525

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
340

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgBAAAAHgAQAAAADCjBmAQyAIPAAACIAiFSEACCAAAkAAAIiIEIBMgIYDKAlRGUIQhglgCIiYcciYCOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(2-methyl-3-oxo-isoindolin-1-yl)methyl]prop-2-enamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(2-methyl-3-oxo-1H-isoindol-1-yl)methyl]-2-propenamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[(2-methyl-3-oxo-1<I>H</I>-isoindol-1-yl)methyl]prop-2-enamide

> <PUBCHEM_IUPAC_NAME>
N-[(2-methyl-3-oxo-1H-isoindol-1-yl)methyl]prop-2-enamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(2-methyl-3-oxidanylidene-1H-isoindol-1-yl)methyl]prop-2-enamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[(3-keto-2-methyl-isoindolin-1-yl)methyl]acrylamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H14N2O2/c1-3-12(16)14-8-11-9-6-4-5-7-10(9)13(17)15(11)2/h3-7,11H,1,8H2,2H3,(H,14,16)

> <PUBCHEM_IUPAC_INCHIKEY>
IRIJSJYDBRQGMQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.9

> <PUBCHEM_EXACT_MASS>
230.105527694

> <PUBCHEM_MOLECULAR_FORMULA>
C13H14N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
230.26

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1C(C2=CC=CC=C2C1=O)CNC(=O)C=C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1C(C2=CC=CC=C2C1=O)CNC(=O)C=C

> <PUBCHEM_CACTVS_TPSA>
49.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
230.105527694

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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
12  14  8
13  14  8
5  7  3
6  10  8
6  8  8
8  12  8

$$$$
