16227188
  -OEChem-06192423182D

 28 29  0     0  0  0  0  0  0999 V2000
    6.8547   -2.2261    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.7111    2.3255    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4088   -0.0785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4088   -2.3255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9829    1.3188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8547   -0.1778    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4339   -0.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4339   -2.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1906   -0.7020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1906   -1.7020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0846   -0.1673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9906   -0.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0846   -2.2366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9906   -1.7228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8509    0.8222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7150    1.3255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5153   -0.8154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5153   -1.5885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4339    0.3190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8294   -0.1631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8294   -2.2409    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4339   -2.7230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0774    0.4526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0774   -2.8566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3929   -0.4858    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9293    0.7437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3251    1.4355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 17  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  5 16  2  0  0  0  0
  6 13  1  0  0  0  0
  6 16  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  2  0  0  0  0
 12 24  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  2  0  0  0  0
 14 25  1  0  0  0  0
 16 17  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16227188

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
277

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMAAGAAAAAAAAAAAAAAAAAAAAAAAwAAAABIAAAAABAAAAHgIQAAAACA+hkGIwxoLABACIACVSUACCCAAhJwAAiAAG7ohNJiLFspvGOCrn1BnK6AewUAMAAGAAAwAAQBAAwAAGAACAIAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-chloro-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-chloro-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-chloro-<I>N</I>-(7-chloro-3,4-dihydro-2<I>H</I>-1,5-benzodioxepin-8-yl)acetamide

> <PUBCHEM_IUPAC_NAME>
2-chloro-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-chloranyl-N-(7-chloranyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-chloro-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H11Cl2NO3/c12-6-11(15)14-8-5-10-9(4-7(8)13)16-2-1-3-17-10/h4-5H,1-3,6H2,(H,14,15)

> <PUBCHEM_IUPAC_INCHIKEY>
JGDWWKNQQXJVIA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
275.0115986

> <PUBCHEM_MOLECULAR_FORMULA>
C11H11Cl2NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
276.11

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1COC2=C(C=C(C(=C2)NC(=O)CCl)Cl)OC1

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1COC2=C(C=C(C(=C2)NC(=O)CCl)Cl)OC1

> <PUBCHEM_CACTVS_TPSA>
47.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
275.0115986

> <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>
10  11  8
10  12  8
11  14  8
12  13  8
13  15  8
14  15  8

$$$$
