132317327
  -OEChem-06192423272D

 30 31  0     0  0  0  0  0  0999 V2000
    2.4158   -0.8627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0780   -0.5234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8870    0.0644    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1100   -1.2228    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9902    1.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8857    2.8190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0767    2.2312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5780    1.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690    0.0644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5780    1.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3179   -0.2446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0780   -1.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1590   -1.5318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -2.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.8190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5690    2.0466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4817    2.9899    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6139    3.3762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6307    2.6619    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7300    1.7172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9424    1.5170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2316    0.3693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6983   -0.2230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4580   -1.5234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0780   -2.1434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6980   -1.5234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5708   -1.6376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4118   -2.9248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5392   -2.4041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8711   -3.4254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  2 12  1  0  0  0  0
  3 10  2  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  4 27  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
132317327

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
263

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzIAAAAAAAAAAAAAAAGAAAAWAAAAAAAAAAAAAAAAABgAAAHgAYAAAADQjBngQugJLIAACqAzV3VACQBAAhgAAYWKA4RFgAYIJA0cGUhAhgngDISIMQAAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(4-cyclopropyl-2-methyl-pyrazol-3-yl)methyl]prop-2-enamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(4-cyclopropyl-2-methyl-3-pyrazolyl)methyl]-2-propenamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[(4-cyclopropyl-2-methylpyrazol-3-yl)methyl]prop-2-enamide

> <PUBCHEM_IUPAC_NAME>
N-[(4-cyclopropyl-2-methylpyrazol-3-yl)methyl]prop-2-enamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(4-cyclopropyl-2-methyl-pyrazol-3-yl)methyl]prop-2-enamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[(4-cyclopropyl-2-methyl-pyrazol-3-yl)methyl]acrylamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H15N3O/c1-3-11(15)12-7-10-9(8-4-5-8)6-13-14(10)2/h3,6,8H,1,4-5,7H2,2H3,(H,12,15)

> <PUBCHEM_IUPAC_INCHIKEY>
RRGMKEVSYWFXDN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.9

> <PUBCHEM_EXACT_MASS>
205.121512110

> <PUBCHEM_MOLECULAR_FORMULA>
C11H15N3O

> <PUBCHEM_MOLECULAR_WEIGHT>
205.26

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1C(=C(C=N1)C2CC2)CNC(=O)C=C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1C(=C(C=N1)C2CC2)CNC(=O)C=C

> <PUBCHEM_CACTVS_TPSA>
46.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
205.121512110

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
2  3  8
2  9  8
3  10  8
8  10  8
8  9  8

$$$$
