132317617
  -OEChem-06192423292D

 26 27  0     0  0  0  0  0  0999 V2000
    9.4315   -1.5217    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7852   -2.0598    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1424   -0.3650    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7260    0.4398    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.4398    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.9398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.4398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.9398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1424    1.2445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4530   -1.3155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.9398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.4398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.9398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.0598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.1802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3350    1.8338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -0.3702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8464   -1.1876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.0598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.2498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 14  1  0  0  0  0
  3 15  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 14  1  0  0  0  0
  5 12  2  0  0  0  0
  6 11  1  0  0  0  0
  6 15  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  2  0  0  0  0
  9 18  1  0  0  0  0
 10 13  2  0  0  0  0
 10 19  1  0  0  0  0
 11 13  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 24  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
132317617

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
311

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzIYAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHwAYAAAADAjBnhQ8wPLIAACqAzV3VACSBAAhggAY2CA4ZNgIIKLA0dGEpAhgnADIyIcQgAAOAACAQAACAAAAAQCAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[1-(difluoromethyl)indazol-5-yl]prop-2-enamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[1-(difluoromethyl)-5-indazolyl]-2-propenamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[1-(difluoromethyl)indazol-5-yl]prop-2-enamide

> <PUBCHEM_IUPAC_NAME>
N-[1-(difluoromethyl)indazol-5-yl]prop-2-enamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[1-[bis(fluoranyl)methyl]indazol-5-yl]prop-2-enamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[1-(difluoromethyl)indazol-5-yl]acrylamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H9F2N3O/c1-2-10(17)15-8-3-4-9-7(5-8)6-14-16(9)11(12)13/h2-6,11H,1H2,(H,15,17)

> <PUBCHEM_IUPAC_INCHIKEY>
QFUFJNCMJZNCKW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.2

> <PUBCHEM_EXACT_MASS>
237.07136824

> <PUBCHEM_MOLECULAR_FORMULA>
C11H9F2N3O

> <PUBCHEM_MOLECULAR_WEIGHT>
237.21

> <PUBCHEM_OPENEYE_CAN_SMILES>
C=CC(=O)NC1=CC2=C(C=C1)N(N=C2)C(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C=CC(=O)NC1=CC2=C(C=C1)N(N=C2)C(F)F

> <PUBCHEM_CACTVS_TPSA>
46.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
237.07136824

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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
11  13  8
4  5  8
4  7  8
5  12  8
7  10  8
7  8  8
8  12  8
8  9  8
9  11  8

$$$$
