121569217
  -OEChem-06192423252D

 34 35  0     1  0  0  0  0  0999 V2000
    5.2382   -1.4459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4004    0.4322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7382    0.0929    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2382   -1.4459    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2414   -0.8550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9782   -0.1858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090    0.5573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9292   -0.4949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4983   -0.1858    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.7062    0.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5472   -0.4949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6573    1.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9631    1.4614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1925   -0.5460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9356   -1.2151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8867   -0.9061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9457   -0.8050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6907    1.0459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7616    0.8484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3860   -0.3075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0216   -1.0134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0880    0.0057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1166    0.6007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8488    0.5117    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2469    1.2929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4657    1.6910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3779    1.9222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5023    1.8763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5482    1.0007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1125   -1.4614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8067   -1.8215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3474   -1.3209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0156   -0.2996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 12  1  0  0  0  0
  2 15  2  0  0  0  0
  3  9  1  0  0  0  0
  3 12  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 15  1  0  0  0  0
  5 31  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 23  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 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 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
121569217

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
302

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzMAAAAAAAAAAAAAAAGAAAAWAAAAAAAAAAAAAAAAABgAAAHgAUAAAADSjBgwQDEAbYEACpACNyNgCAgAkAAKApAIG4AECCSBAAiCAUAAAEFwKQAIAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-methyl-propyl]prop-2-enamide

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

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

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-methyl-propyl]prop-2-enamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-methyl-propyl]acrylamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H17N3O2/c1-4-9(16)13-10(7(2)3)12-14-11(15-17-12)8-5-6-8/h4,7-8,10H,1,5-6H2,2-3H3,(H,13,16)

> <PUBCHEM_IUPAC_INCHIKEY>
SEPCXYHHQBNFMU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.8

> <PUBCHEM_EXACT_MASS>
235.132076794

> <PUBCHEM_MOLECULAR_FORMULA>
C12H17N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
235.28

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C(C1=NC(=NO1)C2CC2)NC(=O)C=C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C(C1=NC(=NO1)C2CC2)NC(=O)C=C

> <PUBCHEM_CACTVS_TPSA>
68

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
235.132076794

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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  12  8
1  4  8
10  11  3
3  12  8
3  9  8
4  9  8

$$$$
