106415422
  -OEChem-06192423242D

 19 19  0     0  0  0  0  0  0999 V2000
    7.1485   -0.6075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4863   -0.9468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453    0.3404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9575   -0.0198    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3884   -0.3288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3395   -0.0198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6485    0.9313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942    0.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6485    0.9313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511    0.7005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8998   -0.7105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6795   -0.8762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7742    0.9468    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2840    1.4329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0129    1.4329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800    1.3069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5392    0.8063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8711   -0.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2  8  2  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 14  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  2  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  8 10  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  2  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
106415422

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
159

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBjMAAAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAABgAAAHgAUAAAACATBkgQ8hJLQAACpALF3UgCAAAAkIgAoGKG+bFoCJAgAgaEEAIhCFgiQQMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(isoxazol-5-ylmethyl)prop-2-enamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(5-isoxazolylmethyl)-2-propenamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(1,2-oxazol-5-ylmethyl)prop-2-enamide

> <PUBCHEM_IUPAC_NAME>
N-(1,2-oxazol-5-ylmethyl)prop-2-enamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(1,2-oxazol-5-ylmethyl)prop-2-enamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(isoxazol-5-ylmethyl)acrylamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H8N2O2/c1-2-7(10)8-5-6-3-4-9-11-6/h2-4H,1,5H2,(H,8,10)

> <PUBCHEM_IUPAC_INCHIKEY>
KXOWODNYUXEUCR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.1

> <PUBCHEM_EXACT_MASS>
152.058577502

> <PUBCHEM_MOLECULAR_FORMULA>
C7H8N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
152.15

> <PUBCHEM_OPENEYE_CAN_SMILES>
C=CC(=O)NCC1=CC=NO1

> <PUBCHEM_OPENEYE_ISO_SMILES>
C=CC(=O)NCC1=CC=NO1

> <PUBCHEM_CACTVS_TPSA>
55.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
152.058577502

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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  4  8
1  6  8
4  9  8
6  7  8
7  9  8

$$$$
