16227017
  -OEChem-06192423182D

 31 32  0     0  0  0  0  0  0999 V2000
    2.0000   -0.2073    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.8222   -0.7420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8222    1.3273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.7073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -0.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    0.8135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316   -1.1823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   -1.1823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    0.2676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    0.2676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.3273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    1.1027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9373   -0.8118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3391   -0.1221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3391    0.7074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9373    1.3972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.9127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.3273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -1.1823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -1.1823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2  8  1  0  0  0  0
  2 13  1  0  0  0  0
  3 10  1  0  0  0  0
  3 15  1  0  0  0  0
  4 16  2  0  0  0  0
  5  9  1  0  0  0  0
  5 16  1  0  0  0  0
  5 29  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 14  1  0  0  0  0
 11 22  1  0  0  0  0
 12 14  2  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 28  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 17  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16227017

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
262

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMAAEAAAAAAAAAAAAAAAAAAAAAAA0QAAAAAAAAACRAAAAHgIQAAAADAfhmEYwBoLABACIAiFSEAACCAAgIAAIiIAOiIhNJiKEsRvGOCKk1hGKqAeQ0LIOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-chloro-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-chloro-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-chloro-<I>N</I>-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide

> <PUBCHEM_IUPAC_NAME>
2-chloro-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-chloranyl-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-chloro-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H14ClNO3/c13-8-12(15)14-4-3-9-1-2-10-11(7-9)17-6-5-16-10/h1-2,7H,3-6,8H2,(H,14,15)

> <PUBCHEM_IUPAC_INCHIKEY>
ZVGOYSQODIHJCA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
1

> <PUBCHEM_EXACT_MASS>
255.0662210

> <PUBCHEM_MOLECULAR_FORMULA>
C12H14ClNO3

> <PUBCHEM_MOLECULAR_WEIGHT>
255.70

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1COC2=C(O1)C=CC(=C2)CCNC(=O)CCl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1COC2=C(O1)C=CC(=C2)CCNC(=O)CCl

> <PUBCHEM_CACTVS_TPSA>
47.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
255.0662210

> <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  14  8
12  14  8
7  11  8
7  12  8
8  10  8
8  11  8

$$$$
