132317391
  -OEChem-06192423282D

 29 30  0     0  0  0  0  0  0999 V2000
    5.6103    2.4996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -1.9615    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -1.1567    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    0.8047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.3520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    0.5985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889   -2.9120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781    1.7552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2566    1.9615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5673    2.9120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9684    1.2182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3751    0.6859    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.4633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.7767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3996   -3.1046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1815   -3.5013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5783   -2.7194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.3467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.9667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3815    0.3433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6707    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1739    3.0398    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1532    3.3735    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  6  1  0  0  0  0
  2 11  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4 14  1  0  0  0  0
  4 26  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7  8  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 12  1  0  0  0  0
  9 19  1  0  0  0  0
 10 13  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 13  2  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
132317391

> <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>
AAADccBzIAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHgAYAAAADAjBngQywPLIAACqAyVyVACSBAAhggAY2KA4ZNgIYKLA0dGUpAhgngDIyIcQgIAOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(1-methylindazol-3-yl)methyl]prop-2-enamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(1-methyl-3-indazolyl)methyl]-2-propenamide

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

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(1-methylindazol-3-yl)methyl]prop-2-enamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[(1-methylindazol-3-yl)methyl]acrylamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H13N3O/c1-3-12(16)13-8-10-9-6-4-5-7-11(9)15(2)14-10/h3-7H,1,8H2,2H3,(H,13,16)

> <PUBCHEM_IUPAC_INCHIKEY>
KLNGWAQIUXPPOF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.3

> <PUBCHEM_EXACT_MASS>
215.105862047

> <PUBCHEM_MOLECULAR_FORMULA>
C12H13N3O

> <PUBCHEM_MOLECULAR_WEIGHT>
215.25

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1C2=CC=CC=C2C(=N1)CNC(=O)C=C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1C2=CC=CC=C2C(=N1)CNC(=O)C=C

> <PUBCHEM_CACTVS_TPSA>
46.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
215.105862047

> <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>
10  13  8
12  13  8
2  3  8
2  6  8
3  7  8
5  6  8
5  7  8
5  9  8
6  10  8
9  12  8

$$$$
