126814851
  -OEChem-06192423262D

 31 32  0     0  0  0  0  0  0999 V2000
    2.3347    2.8194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7891   -0.5587    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    0.3923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9170    2.1149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.6465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981    0.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5103    1.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071   -0.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.6465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.6465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.6465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.6465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3292    2.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7360    3.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1482    4.6465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1994   -0.7503    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9963    1.5481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0796    0.7554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9967   -0.7503    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.3365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.3365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5336    2.1797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.9565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.7665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3526    3.9023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4004    5.2129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5316    4.5817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 20  1  0  0  0  0
  3  7  2  0  0  0  0
  3 10  1  0  0  0  0
  4  9  1  0  0  0  0
  4 16  1  0  0  0  0
  4 26  1  0  0  0  0
  5 17  3  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 13  2  0  0  0  0
 11 24  1  0  0  0  0
 12 14  1  0  0  0  0
 12 25  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  2  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
126814851

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
386

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzoAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHgAQAAAADAjBnwQ9kJbJkAC4Bzd3dACigC2xEqAJ2aA4dNiI6KLAmRGUIAholgLIyK8QgMAOAAACAAAAAAAAAAQAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[[5-(3-cyanophenyl)-1H-imidazol-2-yl]methyl]prop-2-enamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[[5-(3-cyanophenyl)-1H-imidazol-2-yl]methyl]-2-propenamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[[5-(3-cyanophenyl)-1<I>H</I>-imidazol-2-yl]methyl]prop-2-enamide

> <PUBCHEM_IUPAC_NAME>
N-[[5-(3-cyanophenyl)-1H-imidazol-2-yl]methyl]prop-2-enamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[[5-(3-cyanophenyl)-1H-imidazol-2-yl]methyl]prop-2-enamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[[5-(3-cyanophenyl)-1H-imidazol-2-yl]methyl]acrylamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H12N4O/c1-2-14(19)17-9-13-16-8-12(18-13)11-5-3-4-10(6-11)7-15/h2-6,8H,1,9H2,(H,16,18)(H,17,19)

> <PUBCHEM_IUPAC_INCHIKEY>
APJRYTWXXPZDNJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.2

> <PUBCHEM_EXACT_MASS>
252.10111102

> <PUBCHEM_MOLECULAR_FORMULA>
C14H12N4O

> <PUBCHEM_MOLECULAR_WEIGHT>
252.27

> <PUBCHEM_OPENEYE_CAN_SMILES>
C=CC(=O)NCC1=NC=C(N1)C2=CC=CC(=C2)C#N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C=CC(=O)NCC1=NC=C(N1)C2=CC=CC(=C2)C#N

> <PUBCHEM_CACTVS_TPSA>
81.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
252.10111102

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
11  13  8
12  14  8
13  15  8
14  15  8
2  6  8
2  7  8
3  10  8
3  7  8
6  10  8
8  11  8
8  12  8

$$$$
