11424846
  -OEChem-05122414132D

 27 28  0     0  0  0  0  0  0999 V2000
    2.0000   -1.3164    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9088   -1.5738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3509    1.5738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6906    0.0497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6906   -0.9503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5846    0.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4906    0.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9339   -1.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9088    0.6732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5846   -1.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -0.4503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4906   -0.9711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9339    0.4506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3547    0.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2227    0.0772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -0.4503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5774    1.2043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3294   -1.4893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9339   -1.9713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0468    1.2776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5774   -2.1050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0264   -1.2832    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5473    0.9354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9148   -0.4610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7608   -0.2308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5306    0.6153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900    0.0866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  3 14  2  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  2  0  0  0  0
  6 17  1  0  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  8 11  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 13  2  0  0  0  0
  9 20  1  0  0  0  0
 10 12  2  0  0  0  0
 10 21  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  2  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 15  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11424846

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
333

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAEAAAAAAAAAAAAAAAAAAAAAAAwAAAABAAAAAABAAAAGgIAAAAADAegmEIyBoAABACIAqBSAAACCAAkIAAIiAEGCMgMJjKENRqCOSCkwBEIqYeIzODOIAACAAAIAABAAAQAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[(3Z)-3-(chloromethylene)-1-benzoxepin-7-yl]ethanone

> <PUBCHEM_IUPAC_CAS_NAME>
1-[(3Z)-3-(chloromethylidene)-1-benzoxepin-7-yl]ethanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[(3<I>Z</I>)-3-(chloromethylidene)-1-benzoxepin-7-yl]ethanone

> <PUBCHEM_IUPAC_NAME>
1-[(3Z)-3-(chloromethylidene)-1-benzoxepin-7-yl]ethanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[(3Z)-3-(chloranylmethylidene)-1-benzoxepin-7-yl]ethanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[(3Z)-3-(chloromethylene)-1-benzoxepin-7-yl]ethanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H11ClO2/c1-9(15)11-4-5-13-12(6-11)3-2-10(7-14)8-16-13/h2-7H,8H2,1H3/b10-7-

> <PUBCHEM_IUPAC_INCHIKEY>
QEWSARCWWQPUSM-YFHOEESVSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
234.0447573

> <PUBCHEM_MOLECULAR_FORMULA>
C13H11ClO2

> <PUBCHEM_MOLECULAR_WEIGHT>
234.68

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1=CC2=C(C=C1)OCC(=CCl)C=C2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)C1=CC2=C(C=C1)OC/C(=C\Cl)/C=C2

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
234.0447573

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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
4  5  8
4  6  8
5  10  8
6  7  8
7  12  8

$$$$