126813873
  -OEChem-06192423262D

 29 30  0     0  0  0  0  0  0999 V2000
    5.0724   -0.8087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.5694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4543   -0.8087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    1.8649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7634    0.1424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1756    0.9514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2634   -1.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2634   -2.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7634    0.1424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3973   -2.8965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1294   -2.8965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3973   -3.8965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1294   -3.8965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2634   -4.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945    2.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013    3.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8135    4.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6616    1.2981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7449    0.5054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1278    0.6439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8604   -2.5865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6663   -2.5865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1989    1.9297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8604   -4.2065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6663   -4.2065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2634   -5.0165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0179    3.6523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0657    4.9629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1969    4.3317    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2 15  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  2  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 20  1  0  0  0  0
 10 12  1  0  0  0  0
 10 21  1  0  0  0  0
 11 13  2  0  0  0  0
 11 22  1  0  0  0  0
 12 14  2  0  0  0  0
 12 24  1  0  0  0  0
 13 14  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
126813873

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
275

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHgAQAAAADAjhngYwhJLIFECoAy1y1ASCiCAvYiAIiKG9LNgOZrqEtTmfOSjm1gGYqYeYyCCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(2-phenyloxazol-4-yl)methyl]prop-2-enamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(2-phenyl-4-oxazolyl)methyl]-2-propenamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[(2-phenyl-1,3-oxazol-4-yl)methyl]prop-2-enamide

> <PUBCHEM_IUPAC_NAME>
N-[(2-phenyl-1,3-oxazol-4-yl)methyl]prop-2-enamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(2-phenyl-1,3-oxazol-4-yl)methyl]prop-2-enamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[(2-phenyloxazol-4-yl)methyl]acrylamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H12N2O2/c1-2-12(16)14-8-11-9-17-13(15-11)10-6-4-3-5-7-10/h2-7,9H,1,8H2,(H,14,16)

> <PUBCHEM_IUPAC_INCHIKEY>
TUQFJCZRSMKICN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.7

> <PUBCHEM_EXACT_MASS>
228.089877630

> <PUBCHEM_MOLECULAR_FORMULA>
C13H12N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
228.25

> <PUBCHEM_OPENEYE_CAN_SMILES>
C=CC(=O)NCC1=COC(=N1)C2=CC=CC=C2

> <PUBCHEM_OPENEYE_ISO_SMILES>
C=CC(=O)NCC1=COC(=N1)C2=CC=CC=C2

> <PUBCHEM_CACTVS_TPSA>
55.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
228.089877630

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
1  7  8
1  9  8
10  12  8
11  13  8
12  14  8
13  14  8
3  5  8
3  7  8
5  9  8
8  10  8
8  11  8

$$$$
