121582071
  -OEChem-06192423262D

 39 40  0     1  0  0  0  0  0999 V2000
    7.0773    2.6122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878    0.3261    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5421    0.9650    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2788    0.9139    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8479    0.6048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5910    1.2740    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.8968    0.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5878    1.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3831    2.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878    1.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878   -0.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2218   -1.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9538   -1.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2852    1.6341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2218   -2.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9538   -2.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878   -2.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2363    1.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9794    1.9942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5568    0.0574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3364    0.2231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0518    1.6888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9522    2.3665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9895    2.3810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2542    2.8586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7766    2.1232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6710    0.3585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5016    3.0384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6356    3.1755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4984    2.3095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6848   -0.8639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4908   -0.8639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6848   -2.4839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4908   -2.4839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878   -3.2939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3652    0.7186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5691    1.8026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8505    2.6006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2 11  1  0  0  0  0
  3  6  1  0  0  0  0
  3 15  1  0  0  0  0
  3 28  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  9  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  2  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 16  1  0  0  0  0
 13 32  1  0  0  0  0
 14 17  2  0  0  0  0
 14 33  1  0  0  0  0
 15 19  1  0  0  0  0
 16 18  2  0  0  0  0
 16 34  1  0  0  0  0
 17 18  1  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 20  2  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
121582071

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
339

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHgAYAAAACCjBlgQywJLIAACqASVyVACSBCAhAgAYmKA4ZNgIIGLA0dGEpAhgngDIyIcQgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[1-methyl-2-(5-methyl-2-phenyl-pyrazol-3-yl)ethyl]prop-2-enamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[1-(5-methyl-2-phenyl-3-pyrazolyl)propan-2-yl]-2-propenamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[1-(5-methyl-2-phenylpyrazol-3-yl)propan-2-yl]prop-2-enamide

> <PUBCHEM_IUPAC_NAME>
N-[1-(5-methyl-2-phenylpyrazol-3-yl)propan-2-yl]prop-2-enamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[1-(5-methyl-2-phenyl-pyrazol-3-yl)propan-2-yl]prop-2-enamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[1-methyl-2-(5-methyl-2-phenyl-pyrazol-3-yl)ethyl]acrylamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H19N3O/c1-4-16(20)17-12(2)10-15-11-13(3)18-19(15)14-8-6-5-7-9-14/h4-9,11-12H,1,10H2,2-3H3,(H,17,20)

> <PUBCHEM_IUPAC_INCHIKEY>
HUHQPOSWTHBYRA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
269.152812238

> <PUBCHEM_MOLECULAR_FORMULA>
C16H19N3O

> <PUBCHEM_MOLECULAR_WEIGHT>
269.34

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=NN(C(=C1)CC(C)NC(=O)C=C)C2=CC=CC=C2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=NN(C(=C1)CC(C)NC(=O)C=C)C2=CC=CC=C2

> <PUBCHEM_CACTVS_TPSA>
46.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
269.152812238

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
11  13  8
11  14  8
13  16  8
14  17  8
16  18  8
17  18  8
2  4  8
2  7  8
4  10  8
6  9  3
7  8  8
8  10  8

$$$$
