2263521
  -OEChem-04252406142D

 37 39  0     0  0  0  0  0  0999 V2000
    2.3660    2.0612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9538    2.8702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0570    1.1101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.4776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750    1.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.4776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.9776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.9776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261    0.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    2.0612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.4776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3692    1.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0634    1.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3203    1.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0145    1.5214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8555    2.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7576    2.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5987    3.4776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5497    3.1686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.6676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.6676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.2877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.2877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7550    0.1947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -3.4776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.0976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -3.4776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2403    2.0767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4492    0.5548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1434    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2659    3.0001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3473    1.9989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4698    4.0841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0105    3.5835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  5  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  2  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 15  1  0  0  0  0
 12 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 17  2  0  0  0  0
 15 31  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 32  1  0  0  0  0
 18 20  1  0  0  0  0
 18 33  1  0  0  0  0
 19 21  2  0  0  0  0
 19 34  1  0  0  0  0
 20 22  2  0  0  0  0
 20 35  1  0  0  0  0
 21 22  1  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2263521

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
490

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB6MAAAAAAAAAAAAAAAAAAAAQAAAAAwYAAAAAAAAAABQAAAHgAEAAAADAiBmAAyCIAQAACoAyDyCAACAAAgAAAIiAEgANgIJLKAERCAMAAkgAAIiYeIyOCOQAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(4Z)-4-[(E)-3-phenylprop-2-enylidene]-3-(p-tolyl)isoxazol-5-one

> <PUBCHEM_IUPAC_CAS_NAME>
(4Z)-3-(4-methylphenyl)-4-[(E)-3-phenylprop-2-enylidene]-5-isoxazolone

> <PUBCHEM_IUPAC_NAME_MARKUP>
(4<I>Z</I>)-3-(4-methylphenyl)-4-[(<I>E</I>)-3-phenylprop-2-enylidene]-1,2-oxazol-5-one

> <PUBCHEM_IUPAC_NAME>
(4Z)-3-(4-methylphenyl)-4-[(E)-3-phenylprop-2-enylidene]-1,2-oxazol-5-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4Z)-3-(4-methylphenyl)-4-[(E)-3-phenylprop-2-enylidene]-1,2-oxazol-5-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4Z)-4-[(E)-3-phenylprop-2-enylidene]-3-(p-tolyl)-2-isoxazolin-5-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H15NO2/c1-14-10-12-16(13-11-14)18-17(19(21)22-20-18)9-5-8-15-6-3-2-4-7-15/h2-13H,1H3/b8-5+,17-9-

> <PUBCHEM_IUPAC_INCHIKEY>
OCPXVDAZLOMXLU-WIXUPIFPSA-N

> <PUBCHEM_XLOGP3_AA>
4.9

> <PUBCHEM_EXACT_MASS>
289.110278721

> <PUBCHEM_MOLECULAR_FORMULA>
C19H15NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
289.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)C2=NOC(=O)C2=CC=CC3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)C\2=NOC(=O)/C2=C\C=C\C3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
38.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
289.110278721

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
16  18  8
16  19  8
18  20  8
19  21  8
20  22  8
21  22  8
4  8  8
4  9  8
7  10  8
7  11  8
8  10  8
9  11  8

$$$$