11357517
  -OEChem-06042402162D

 37 38  0     0  0  0  0  0  0999 V2000
    5.4641    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781   -0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181   -0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  2 12  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  2  0  0  0  0
  3 11  1  0  0  0  0
  4  8  1  0  0  0  0
  4 13  2  0  0  0  0
  4 14  1  0  0  0  0
  5  6  2  0  0  0  0
  5 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 15  1  0  0  0  0
 10 25  1  0  0  0  0
 11 16  2  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 18  1  0  0  0  0
 13 30  1  0  0  0  0
 14 19  2  0  0  0  0
 14 31  1  0  0  0  0
 15 17  2  0  0  0  0
 15 32  1  0  0  0  0
 16 17  1  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 20  2  0  0  0  0
 18 35  1  0  0  0  0
 19 20  1  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11357517

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
346

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6IAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgAAAAAADADBmAQyAIMAAACIAiFWUACCAAAgAgAIiAAIAMgIICKAERCAIAAgggAIiYcAgAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-N-methyl-3-phenyl-N-[(Z)-styryl]prop-2-enamide

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-N-methyl-3-phenyl-N-[(Z)-2-phenylethenyl]-2-propenamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>E</I>)-<I>N</I>-methyl-3-phenyl-<I>N</I>-[(<I>Z</I>)-2-phenylethenyl]prop-2-enamide

> <PUBCHEM_IUPAC_NAME>
(E)-N-methyl-3-phenyl-N-[(Z)-2-phenylethenyl]prop-2-enamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-N-methyl-3-phenyl-N-[(Z)-2-phenylethenyl]prop-2-enamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-N-methyl-3-phenyl-N-[(Z)-styryl]acrylamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H17NO/c1-19(15-14-17-10-6-3-7-11-17)18(20)13-12-16-8-4-2-5-9-16/h2-15H,1H3/b13-12+,15-14-

> <PUBCHEM_IUPAC_INCHIKEY>
VJGRWRRIAJQNFU-NQDQBVNISA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
263.131014166

> <PUBCHEM_MOLECULAR_FORMULA>
C18H17NO

> <PUBCHEM_MOLECULAR_WEIGHT>
263.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C=CC1=CC=CC=C1)C(=O)C=CC2=CC=CC=C2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(/C=C\C1=CC=CC=C1)C(=O)/C=C/C2=CC=CC=C2

> <PUBCHEM_CACTVS_TPSA>
20.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
263.131014166

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <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  15  8
11  16  8
13  18  8
14  19  8
15  17  8
16  17  8
18  20  8
19  20  8
3  10  8
3  11  8
4  13  8
4  14  8

$$$$
