46844738
  -OEChem-06142410192D

 22 22  0     0  0  0  0  0  0999 V2000
    4.5981    1.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  2 18  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 14  1  0  0  0  0
  5  8  2  0  0  0  0
  5 15  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
 10 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 13  3  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46844738

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
240

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByIAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQAAAADAiBmAAwwILAAADIGiVSUAiCAAAhAgAIiAAAZMgIICLAkZGEIAhglADIyIcQgAAOCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(4-ethynylphenyl)prop-2-enamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(4-ethynylphenyl)-2-propenamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(4-ethynylphenyl)prop-2-enamide

> <PUBCHEM_IUPAC_NAME>
N-(4-ethynylphenyl)prop-2-enamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(4-ethynylphenyl)prop-2-enamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(4-ethynylphenyl)acrylamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H9NO/c1-3-9-5-7-10(8-6-9)12-11(13)4-2/h1,4-8H,2H2,(H,12,13)

> <PUBCHEM_IUPAC_INCHIKEY>
TYWHWZBTVJILQU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.9

> <PUBCHEM_EXACT_MASS>
171.068413911

> <PUBCHEM_MOLECULAR_FORMULA>
C11H9NO

> <PUBCHEM_MOLECULAR_WEIGHT>
171.19

> <PUBCHEM_OPENEYE_CAN_SMILES>
C=CC(=O)NC1=CC=C(C=C1)C#C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C=CC(=O)NC1=CC=C(C=C1)C#C

> <PUBCHEM_CACTVS_TPSA>
29.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
171.068413911

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
3  4  8
3  5  8
4  7  8
5  8  8
6  7  8
6  8  8

$$$$
