32154
 OpenBabel05082101102D

 27 27  0  0  0  0  0  0  0  0999 V2000
    2.0000   -3.5600    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.5600    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    0.3200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2181    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9781    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981    0.3200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 16  3  0  0  0  0
 11 14  1  0  0  0  0
 11 24  1  0  0  0  0
 12 13  2  0  0  0  0
 12 25  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  2  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
32154

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
308

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByIAAGAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgIQAAAADIqBmCAyAILAAADIGiFSEAiCAAAkBQAAiAEABsgIIDKBlxGEIQhglACIiYcYiACOAAAAIACAAAAAAABAAQAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3,5-dichloro-N-(1,1-dimethylprop-2-ynyl)benzamide

>  <PUBCHEM_IUPAC_CAS_NAME>
3,5-dichloro-N-(2-methylbut-3-yn-2-yl)benzamide

>  <PUBCHEM_IUPAC_NAME_MARKUP>
3,5-dichloro-<I>N</I>-(2-methylbut-3-yn-2-yl)benzamide

>  <PUBCHEM_IUPAC_NAME>
3,5-dichloro-N-(2-methylbut-3-yn-2-yl)benzamide

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3,5-bis(chloranyl)-N-(2-methylbut-3-yn-2-yl)benzamide

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3,5-dichloro-N-(1,1-dimethylprop-2-ynyl)benzamide

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H11Cl2NO/c1-4-12(2,3)15-11(16)8-5-9(13)7-10(14)6-8/h1,5-7H,2-3H3,(H,15,16)

>  <PUBCHEM_IUPAC_INCHIKEY>
PHNUZKMIPFFYSO-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
3.2

>  <PUBCHEM_EXACT_MASS>
255.021769

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H11Cl2NO

>  <PUBCHEM_MOLECULAR_WEIGHT>
256.12

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C#C)NC(=O)C1=CC(=CC(=C1)Cl)Cl

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C#C)NC(=O)C1=CC(=CC(=C1)Cl)Cl

>  <PUBCHEM_CACTVS_TPSA>
29.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
255.021769

>  <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>
11  14  8
12  13  8
13  15  8
14  15  8
9  11  8
9  12  8

$$$$
