121582282
  -OEChem-06192423262D

 33 34  0     0  0  0  0  0  0999 V2000
    5.6103    2.1219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -1.5344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -2.3391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    0.4271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    0.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -1.5344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781    1.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2566    1.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5673    2.5344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -0.0594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -0.0594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -0.4518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -1.1420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -1.9267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -2.6170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -3.0093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -3.0093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9684    0.8405    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3751    0.3082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -2.1544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8819   -1.5344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -0.9144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3815   -0.0344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6707    1.1224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1739    2.6622    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1532    2.9958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2  3  1  0  0  0  0
  2 11  1  0  0  0  0
  2 13  1  0  0  0  0
  3 10  2  0  0  0  0
  4 12  1  0  0  0  0
  4 14  1  0  0  0  0
  4 30  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  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  8  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 11 12  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
121582282

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
279

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzIAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgBgAAAHgAYAAAADAjBngQCgJLIAACqAyVyVACQBAAhgAAYWKA4RFgAYAJA0NGUhAhgngDISIMQgIAOAAAAAAAAAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)methyl]prop-2-enamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)methyl]-2-propenamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)methyl]prop-2-enamide

> <PUBCHEM_IUPAC_NAME>
N-[(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)methyl]prop-2-enamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)methyl]prop-2-enamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)methyl]acrylamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H17N3O/c1-3-12(16)13-8-11-9-6-4-5-7-10(9)14-15(11)2/h3H,1,4-8H2,2H3,(H,13,16)

> <PUBCHEM_IUPAC_INCHIKEY>
YZWRPPWEHOPEIO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.2

> <PUBCHEM_EXACT_MASS>
219.137162174

> <PUBCHEM_MOLECULAR_FORMULA>
C12H17N3O

> <PUBCHEM_MOLECULAR_WEIGHT>
219.28

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1C(=C2CCCCC2=N1)CNC(=O)C=C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1C(=C2CCCCC2=N1)CNC(=O)C=C

> <PUBCHEM_CACTVS_TPSA>
46.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
219.137162174

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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  11  8
2  3  8
3  10  8
5  10  8
5  11  8

$$$$
