2800253
  -OEChem-06192423172D

 21 21  0     0  0  0  0  0  0999 V2000
    6.8671    2.9050    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.9050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -0.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -1.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890    2.9876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905    2.2973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  2  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  2  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 13  3  0  0  0  0
 13 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2800253

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
230

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByIAAEAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgIQAAAADAuBmEAwwILAAADIGiVSUAiCAAAhAgAIiAAAZIhIICLAkZHEIAhglADIyAcQgAAOAAAAQAAAAAAAAACAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-chloro-N-(3-ethynylphenyl)acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-chloro-N-(3-ethynylphenyl)acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-chloro-<I>N</I>-(3-ethynylphenyl)acetamide

> <PUBCHEM_IUPAC_NAME>
2-chloro-N-(3-ethynylphenyl)acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-chloranyl-N-(3-ethynylphenyl)ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-chloro-N-(3-ethynylphenyl)acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H8ClNO/c1-2-8-4-3-5-9(6-8)12-10(13)7-11/h1,3-6H,7H2,(H,12,13)

> <PUBCHEM_IUPAC_INCHIKEY>
ATCNHUNGSIYWPU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2.2

> <PUBCHEM_EXACT_MASS>
193.0294416

> <PUBCHEM_MOLECULAR_FORMULA>
C10H8ClNO

> <PUBCHEM_MOLECULAR_WEIGHT>
193.63

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CC1=CC(=CC=C1)NC(=O)CCl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CC1=CC(=CC=C1)NC(=O)CCl

> <PUBCHEM_CACTVS_TPSA>
29.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
193.0294416

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
4  5  8
4  6  8
5  7  8
6  8  8
7  9  8
8  9  8

$$$$
