132317497
  -OEChem-06192423292D

 25 26  0     1  0  0  0  0  0999 V2000
    2.8660   -2.5591    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -1.3638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6353    0.6581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    1.1962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.2456    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320   -0.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -0.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.4409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781    2.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2566    2.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2908    0.3418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7227   -0.9738    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7227   -0.1444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5749    1.6576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.2509    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.3691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8640    2.8144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6707    2.0976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4492    3.1484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3 13  2  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 20  1  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
132317497

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
269

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMAAEAAAAAAAAAAAAAAAAASAAAAAwAAAAAAAAAEgBAAAAHgIQAAAADC7hmCYwBoLABACIAiFSEACCCAAgJUAIiIAMD8gOJiOFsxuHOCjm1hGYqIeQwKAOAAAAIAAICAAAAABAABAQAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(7-chloro-2,3-dihydrobenzofuran-3-yl)prop-2-enamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(7-chloro-2,3-dihydrobenzofuran-3-yl)-2-propenamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(7-chloro-2,3-dihydro-1-benzofuran-3-yl)prop-2-enamide

> <PUBCHEM_IUPAC_NAME>
N-(7-chloro-2,3-dihydro-1-benzofuran-3-yl)prop-2-enamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(7-chloranyl-2,3-dihydro-1-benzofuran-3-yl)prop-2-enamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(7-chlorocoumaran-3-yl)acrylamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H10ClNO2/c1-2-10(14)13-9-6-15-11-7(9)4-3-5-8(11)12/h2-5,9H,1,6H2,(H,13,14)

> <PUBCHEM_IUPAC_INCHIKEY>
SZGICWRBDLZGMI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2

> <PUBCHEM_EXACT_MASS>
223.0400063

> <PUBCHEM_MOLECULAR_FORMULA>
C11H10ClNO2

> <PUBCHEM_MOLECULAR_WEIGHT>
223.65

> <PUBCHEM_OPENEYE_CAN_SMILES>
C=CC(=O)NC1COC2=C1C=CC=C2Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C=CC(=O)NC1COC2=C1C=CC=C2Cl

> <PUBCHEM_CACTVS_TPSA>
38.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
223.0400063

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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  12  8
11  12  8
5  4  3
6  8  8
6  9  8
8  10  8
9  11  8

$$$$
