12602
  -OEChem-04182417322D

 27 28  0     1  0  0  0  0  0999 V2000
    3.2733    0.4571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8424    0.1481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945    2.2172    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5823    1.4081    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0823   -0.1307    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.0823   -1.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    1.4081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8913    0.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9483   -1.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2163   -1.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013    3.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9483   -2.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2163   -2.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0823   -3.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6347   -0.4122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4853   -1.3207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6794   -1.3207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9677    2.8785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6534    3.6971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8349    3.3829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9352    2.7292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834    2.0478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0648    1.4960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4853   -2.9407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6794   -2.9407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0823   -3.7507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  2  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 17  1  0  0  0  0
 10 14  2  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  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
M  END
> <PUBCHEM_COMPOUND_CID>
12602

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
280

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMAAAAAAAAAAAAAAAAAAAAQAAAAAwAAAAAAAAAAABAAAAHgAAAAAADBShmAYzAIMABACoAiFSNAICAAEgAAAJiAFICIgKJjKAtR2JMAAkwAEIqAeYyKCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(dimethylamino)-5-phenyl-oxazol-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
2-(dimethylamino)-5-phenyl-4-oxazolone

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(dimethylamino)-5-phenyl-1,3-oxazol-4-one

> <PUBCHEM_IUPAC_NAME>
2-(dimethylamino)-5-phenyl-1,3-oxazol-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(dimethylamino)-5-phenyl-1,3-oxazol-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(dimethylamino)-5-phenyl-2-oxazolin-4-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H12N2O2/c1-13(2)11-12-10(14)9(15-11)8-6-4-3-5-7-8/h3-7,9H,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
JJSHYECKYLDYAR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.5

> <PUBCHEM_EXACT_MASS>
204.089877630

> <PUBCHEM_MOLECULAR_FORMULA>
C11H12N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
204.22

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C)C1=NC(=O)C(O1)C2=CC=CC=C2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C)C1=NC(=O)C(O1)C2=CC=CC=C2

> <PUBCHEM_CACTVS_TPSA>
41.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
204.089877630

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
10  14  8
13  15  8
14  15  8
5  6  3
6  10  8
6  9  8
9  13  8

$$$$