121582040
  -OEChem-06192423252D

 34 35  0     1  0  0  0  0  0999 V2000
    5.3147    0.0103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0349    3.6170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2160    1.8944    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8366    0.6685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6456   -0.7328    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2215    1.7899    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8147    0.8764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6337    2.5989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6227    2.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6172    2.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0240    3.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5859    1.2883    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -0.2435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -0.9337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1353    2.9634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2693    3.1005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1321    2.2345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5804    1.3928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.0161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.0161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.6361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.6361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.4461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9817    2.4109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6406    3.8909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6596    4.3276    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 14  2  0  0  0  0
  3  6  1  0  0  0  0
  3 14  1  0  0  0  0
  3 26  1  0  0  0  0
  4  7  2  0  0  0  0
  4  9  1  0  0  0  0
  5  9  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 27  1  0  0  0  0
 13 16  2  0  0  0  0
 13 28  1  0  0  0  0
 14 18  1  0  0  0  0
 15 17  2  0  0  0  0
 15 29  1  0  0  0  0
 16 17  1  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 19  2  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
121582040

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
316

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHgAUAAAADCjBmwQzEIbYEACpAiNyNgCCgAkgAKApiIG4AMiKaCKAmTGUIAAglwKYiIcQgIAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]prop-2-enamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[1-[3-(phenylmethyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-propenamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]prop-2-enamide

> <PUBCHEM_IUPAC_NAME>
N-[1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]prop-2-enamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[1-[3-(phenylmethyl)-1,2,4-oxadiazol-5-yl]ethyl]prop-2-enamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]acrylamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H15N3O2/c1-3-13(18)15-10(2)14-16-12(17-19-14)9-11-7-5-4-6-8-11/h3-8,10H,1,9H2,2H3,(H,15,18)

> <PUBCHEM_IUPAC_INCHIKEY>
HWLJXHUYSNEOMV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.2

> <PUBCHEM_EXACT_MASS>
257.116426730

> <PUBCHEM_MOLECULAR_FORMULA>
C14H15N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
257.29

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C1=NC(=NO1)CC2=CC=CC=C2)NC(=O)C=C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C1=NC(=NO1)CC2=CC=CC=C2)NC(=O)C=C

> <PUBCHEM_CACTVS_TPSA>
68

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
257.116426730

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
1  5  8
1  7  8
11  12  8
11  13  8
12  15  8
13  16  8
15  17  8
16  17  8
4  7  8
4  9  8
5  9  8
6  10  3

$$$$
