69778896
  -OEChem-04262408502D

 32 33  0     0  0  0  0  0  0999 V2000
    3.4030    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6910   -0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3110    0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  7  1  0  0  0  0
  2 17  2  0  0  0  0
  3 11  1  0  0  0  0
  3 31  1  0  0  0  0
  3 32  1  0  0  0  0
  4  5  2  3  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 12  2  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 13  1  0  0  0  0
  9 22  1  0  0  0  0
 10 14  2  0  0  0  0
 10 23  1  0  0  0  0
 12 16  1  0  0  0  0
 12 24  1  0  0  0  0
 13 15  2  0  0  0  0
 13 25  1  0  0  0  0
 14 15  1  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 18  2  0  0  0  0
 16 28  1  0  0  0  0
 17 18  1  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69778896

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
329

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzIAAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABwAAAHgAQAAAADAjBngQ+gJJIEACoAzV3VACCgCAxAiAI2CE4ZNgIIPLAlZGEIAhggADIyQcYiICOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-phenyl-3-(2-pyridyl)but-2-enamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-phenyl-3-(2-pyridinyl)-2-butenamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-phenyl-3-pyridin-2-ylbut-2-enamide

> <PUBCHEM_IUPAC_NAME>
2-phenyl-3-pyridin-2-ylbut-2-enamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-phenyl-3-pyridin-2-yl-but-2-enamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-phenyl-3-(2-pyridyl)but-2-enamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H14N2O/c1-11(13-9-5-6-10-17-13)14(15(16)18)12-7-3-2-4-8-12/h2-10H,1H3,(H2,16,18)

> <PUBCHEM_IUPAC_INCHIKEY>
NNUFEHXZJYHTQV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
238.110613074

> <PUBCHEM_MOLECULAR_FORMULA>
C15H14N2O

> <PUBCHEM_MOLECULAR_WEIGHT>
238.28

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=C(C1=CC=CC=C1)C(=O)N)C2=CC=CC=N2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=C(C1=CC=CC=C1)C(=O)N)C2=CC=CC=N2

> <PUBCHEM_CACTVS_TPSA>
56

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
238.110613074

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  14  8
12  16  8
13  15  8
14  15  8
16  18  8
17  18  8
2  17  8
2  7  8
4  5  1
6  10  8
6  9  8
7  12  8
9  13  8

$$$$