735851
  -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
    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
    9.1868   -0.7247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1868    0.1047    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 14  1  0  0  0  0
  2  6  1  0  0  0  0
  2 12  1  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  2  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  2  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 13 14  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
735851

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
224

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMAAEAAAAAAAAAAAAAAAAASAAAAAwAAAAAAAAAEgBAAAAHgIQAAAACA+BkEMwzoLABACIACVSUACCCAAhIgAIiAAG7IhdJiLEsZvkMCpm1BnO6AewUAMAAEAAAgAAQAAAgAAEAACAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
N-(1,3-benzodioxol-5-yl)-2-chloroacetamide

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

> <PUBCHEM_IUPAC_NAME>
N-(1,3-benzodioxol-5-yl)-2-chloroacetamide

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H8ClNO3/c10-4-9(12)11-6-1-2-7-8(3-6)14-5-13-7/h1-3H,4-5H2,(H,11,12)

> <PUBCHEM_IUPAC_INCHIKEY>
HBIYZYYNHWRQMC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
1.4

> <PUBCHEM_EXACT_MASS>
213.0192708

> <PUBCHEM_MOLECULAR_FORMULA>
C9H8ClNO3

> <PUBCHEM_MOLECULAR_WEIGHT>
213.62

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1OC2=C(O1)C=C(C=C2)NC(=O)CCl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1OC2=C(O1)C=C(C=C2)NC(=O)CCl

> <PUBCHEM_CACTVS_TPSA>
47.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
213.0192708

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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
6  7  8
6  9  8
7  10  8
8  11  8
8  9  8

$$$$
