132317346
  -OEChem-06192423282D

 24 25  0     0  0  0  0  0  0999 V2000
    2.8660    1.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    0.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -1.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2156    0.6140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4272    0.8716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4272   -1.8716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2156   -1.6140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519   -1.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719   -1.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719   -0.8291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
  9 19  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 14  2  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
132317346

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
254

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByIAAEAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgBAAAAHgIAAAAADALBmCQwAIMAAACIAiFSEACCAAAgBQAIiAAIBsgIICKBkxGEIAhghgCIiIcQgIAOgAAAIAARAAAAAABAACIAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(4-chloroisoindolin-2-yl)prop-2-en-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
1-(4-chloro-1,3-dihydroisoindol-2-yl)-2-propen-1-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(4-chloro-1,3-dihydroisoindol-2-yl)prop-2-en-1-one

> <PUBCHEM_IUPAC_NAME>
1-(4-chloro-1,3-dihydroisoindol-2-yl)prop-2-en-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(4-chloranyl-1,3-dihydroisoindol-2-yl)prop-2-en-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(4-chloroisoindolin-2-yl)prop-2-en-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H10ClNO/c1-2-11(14)13-6-8-4-3-5-10(12)9(8)7-13/h2-5H,1,6-7H2

> <PUBCHEM_IUPAC_INCHIKEY>
HQTGMDRZMSDEQQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2

> <PUBCHEM_EXACT_MASS>
207.0450916

> <PUBCHEM_MOLECULAR_FORMULA>
C11H10ClNO

> <PUBCHEM_MOLECULAR_WEIGHT>
207.65

> <PUBCHEM_OPENEYE_CAN_SMILES>
C=CC(=O)N1CC2=C(C1)C(=CC=C2)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C=CC(=O)N1CC2=C(C1)C(=CC=C2)Cl

> <PUBCHEM_CACTVS_TPSA>
20.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
207.0450916

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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
6  7  8
6  8  8
7  9  8
8  11  8
9  12  8

$$$$
