2441058
  -OEChem-06192423162D

 22 23  0     0  0  0  0  0  0999 V2000
    2.0000    0.1900    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.5350   -0.8978    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.5350    0.2778    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1424    0.4947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1424   -1.1147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.6900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7260   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    1.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    1.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 14  1  0  0  0  0
  3 14  1  0  0  0  0
  4  8  1  0  0  0  0
  4 14  1  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  2  0  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 13  2  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2441058

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
290

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYByMYAEAAAAAAAAAAAAAAAAASAAAAAwAAAAAAAAAEgBAAAAHwIQAAAACA+BkFAwzoLABACIACVSUACCCAAhIgAIiAAG7IhdJiLEsZvkMCpm1BnO6AewUAMAAEAAAgAAQAAAgAAEAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-chloro-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-chloro-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-chloro-<I>N</I>-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide

> <PUBCHEM_IUPAC_NAME>
2-chloro-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2,2-bis(fluoranyl)-1,3-benzodioxol-5-yl]-2-chloranyl-ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-chloro-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H6ClF2NO3/c10-4-8(14)13-5-1-2-6-7(3-5)16-9(11,12)15-6/h1-3H,4H2,(H,13,14)

> <PUBCHEM_IUPAC_INCHIKEY>
YLZVYUZJEUZJMX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.3

> <PUBCHEM_EXACT_MASS>
249.0004271

> <PUBCHEM_MOLECULAR_FORMULA>
C9H6ClF2NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
249.60

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC2=C(C=C1NC(=O)CCl)OC(O2)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC2=C(C=C1NC(=O)CCl)OC(O2)(F)F

> <PUBCHEM_CACTVS_TPSA>
47.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
249.0004271

> <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>
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  13  8
12  13  8
8  11  8
8  9  8
9  12  8

$$$$
