68350309
  -OEChem-05082423232D

 37 38  0     0  0  0  0  0  0999 V2000
    5.4641    2.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.6181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.6919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420    2.3819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220    1.3081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    0.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    3.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 37  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  1  0  0  0  0
  9 16  2  0  0  0  0
  9 17  1  0  0  0  0
 10 14  1  0  0  0  0
 10 22  1  0  0  0  0
 11 15  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 15  2  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 18  1  0  0  0  0
 16 32  1  0  0  0  0
 17 19  2  0  0  0  0
 17 33  1  0  0  0  0
 18 20  2  0  0  0  0
 18 34  1  0  0  0  0
 19 20  1  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68350309

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
369

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgAQCAAADAyBmAAywILAAgCIAiVSUACCAAAhIgAIiAEAbMgIJiLAkZGEcAhk1AHI2QeQwCAOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-3-hydroxy-2-methyl-N-(o-tolyl)-3-phenyl-prop-2-enamide

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-3-hydroxy-2-methyl-N-(2-methylphenyl)-3-phenyl-2-propenamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>E</I>)-3-hydroxy-2-methyl-<I>N</I>-(2-methylphenyl)-3-phenylprop-2-enamide

> <PUBCHEM_IUPAC_NAME>
(E)-3-hydroxy-2-methyl-N-(2-methylphenyl)-3-phenylprop-2-enamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-2-methyl-N-(2-methylphenyl)-3-oxidanyl-3-phenyl-prop-2-enamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-3-hydroxy-2-methyl-N-(o-tolyl)-3-phenyl-acrylamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H17NO2/c1-12-8-6-7-11-15(12)18-17(20)13(2)16(19)14-9-4-3-5-10-14/h3-11,19H,1-2H3,(H,18,20)/b16-13+

> <PUBCHEM_IUPAC_INCHIKEY>
WFJRUUKPKXBHHS-DTQAZKPQSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
267.125928785

> <PUBCHEM_MOLECULAR_FORMULA>
C17H17NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
267.32

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=CC=C1NC(=O)C(=C(C2=CC=CC=C2)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=CC=C1NC(=O)/C(=C(\C2=CC=CC=C2)/O)/C

> <PUBCHEM_CACTVS_TPSA>
49.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
267.125928785

> <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>
1

> <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  14  8
11  15  8
14  15  8
16  18  8
17  19  8
18  20  8
19  20  8
4  10  8
4  5  8
5  11  8
9  16  8
9  17  8

$$$$