122143970
  -OEChem-06192423262D

 33 34  0     0  0  0  0  0  0999 V2000
    3.7320   -3.3512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.1488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.8512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5116    2.7420    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7026    4.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6808    4.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    3.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    3.2314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    2.5411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.4588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.4588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -1.9338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -1.2436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.1612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.1612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2419    4.5582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.5412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9329    4.9176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7974    3.4204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.0412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.6612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -4.6612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2 13  1  0  0  0  0
  3 10  1  0  0  0  0
  3 16  1  0  0  0  0
  3 28  1  0  0  0  0
  4 15  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 11  1  0  0  0  0
  8 21  1  0  0  0  0
  9 12  2  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 14  2  0  0  0  0
 13 27  1  0  0  0  0
 14 15  1  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
122143970

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
285

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzIAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHgAYAAAADADBmgQ8gJLIAACqAjF3VACSBAAxggAY2KA4ZNgIIKLA0VGEpAhgngDIiIcQgAAOQAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]prop-2-enamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[[4-(1-pyrazolylmethyl)phenyl]methyl]-2-propenamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]prop-2-enamide

> <PUBCHEM_IUPAC_NAME>
N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]prop-2-enamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]prop-2-enamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[4-(pyrazol-1-ylmethyl)benzyl]acrylamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H15N3O/c1-2-14(18)15-10-12-4-6-13(7-5-12)11-17-9-3-8-16-17/h2-9H,1,10-11H2,(H,15,18)

> <PUBCHEM_IUPAC_INCHIKEY>
URLKRVJGNHXJLO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
1.5

> <PUBCHEM_EXACT_MASS>
241.121512110

> <PUBCHEM_MOLECULAR_FORMULA>
C14H15N3O

> <PUBCHEM_MOLECULAR_WEIGHT>
241.29

> <PUBCHEM_OPENEYE_CAN_SMILES>
C=CC(=O)NCC1=CC=C(C=C1)CN2C=CC=N2

> <PUBCHEM_OPENEYE_ISO_SMILES>
C=CC(=O)NCC1=CC=C(C=C1)CN2C=CC=N2

> <PUBCHEM_CACTVS_TPSA>
46.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
241.121512110

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
13  14  8
14  15  8
2  13  8
2  4  8
4  15  8
5  8  8
5  9  8
7  11  8
7  12  8
8  11  8
9  12  8

$$$$
