19581348
  -OEChem-06192423192D

 26 27  0     0  0  0  0  0  0999 V2000
    2.0000    0.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4530    1.7552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4530   -1.7552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7260    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1424    0.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1424   -0.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7260    0.0000    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
    2.8660    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7260   -0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3460   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7260    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2  9  2  0  0  0  0
  3 10  2  0  0  0  0
  4 16  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 15  1  0  0  0  0
  6 12  1  0  0  0  0
  6 16  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
 11 12  2  0  0  0  0
 11 18  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  2  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 17  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
19581348

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
372

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMAAEAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgBAAAAHgIQAAAADAuBmEQywIPAAACIAiVSUACCAAAlAgAIiAEIZMhIIDLAlZHEIQhgliDIyYcdiYCeiAAAQAAQAAAQAACAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-chloro-N-(2-methyl-1,3-dioxo-isoindolin-5-yl)acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-chloro-N-(2-methyl-1,3-dioxo-5-isoindolyl)acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-chloro-<I>N</I>-(2-methyl-1,3-dioxoisoindol-5-yl)acetamide

> <PUBCHEM_IUPAC_NAME>
2-chloro-N-(2-methyl-1,3-dioxoisoindol-5-yl)acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-chloranyl-N-[2-methyl-1,3-bis(oxidanylidene)isoindol-5-yl]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-chloro-N-(1,3-diketo-2-methyl-isoindolin-5-yl)acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H9ClN2O3/c1-14-10(16)7-3-2-6(13-9(15)5-12)4-8(7)11(14)17/h2-4H,5H2,1H3,(H,13,15)

> <PUBCHEM_IUPAC_INCHIKEY>
NKDMKULFMVHJPU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.7

> <PUBCHEM_EXACT_MASS>
252.0301698

> <PUBCHEM_MOLECULAR_FORMULA>
C11H9ClN2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
252.65

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1C(=O)C2=C(C1=O)C=C(C=C2)NC(=O)CCl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1C(=O)C2=C(C1=O)C=C(C=C2)NC(=O)CCl

> <PUBCHEM_CACTVS_TPSA>
66.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
252.0301698

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
11  12  8
12  14  8
13  14  8
7  11  8
7  8  8
8  13  8

$$$$
