132317618
  -OEChem-06192423292D

 30 31  0     0  0  0  0  0  0999 V2000
    3.2680    0.1340    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000   -2.8660    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    2.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    1.1340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    1.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    1.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    2.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    2.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    0.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1340   -0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8660   -0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1340   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8660   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000   -1.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    0.5140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6200    1.1340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    2.7540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3800    2.1340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6200    2.1340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    2.7540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6900    0.5970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4030   -0.0560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5970   -1.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4030   -1.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900    1.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    3.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    2.8660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 15  1  0  0  0  0
  3 12  2  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 11 25  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  2  0  0  0  0
 13 26  1  0  0  0  0
 14 15  1  0  0  0  0
 14 27  1  0  0  0  0
 16 17  2  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
132317618

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
315

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByIYAAAAAAAAAAAAAAAABgAAAAAAAwAAAAAAAAAAABAAAAHwAQAAAADIiBmAgwAILAAACIAiFSEACCAAAgAAAIiAAABMgIICKAkRGEIAhglACIiIcQgMAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[1-(2,4-difluorophenyl)cyclobutyl]prop-2-enamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[1-(2,4-difluorophenyl)cyclobutyl]-2-propenamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[1-(2,4-difluorophenyl)cyclobutyl]prop-2-enamide

> <PUBCHEM_IUPAC_NAME>
N-[1-(2,4-difluorophenyl)cyclobutyl]prop-2-enamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[1-[2,4-bis(fluoranyl)phenyl]cyclobutyl]prop-2-enamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[1-(2,4-difluorophenyl)cyclobutyl]acrylamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H13F2NO/c1-2-12(17)16-13(6-3-7-13)10-5-4-9(14)8-11(10)15/h2,4-5,8H,1,3,6-7H2,(H,16,17)

> <PUBCHEM_IUPAC_INCHIKEY>
DBYJPPKTYQZZFT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
237.09652036

> <PUBCHEM_MOLECULAR_FORMULA>
C13H13F2NO

> <PUBCHEM_MOLECULAR_WEIGHT>
237.24

> <PUBCHEM_OPENEYE_CAN_SMILES>
C=CC(=O)NC1(CCC1)C2=C(C=C(C=C2)F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C=CC(=O)NC1(CCC1)C2=C(C=C(C=C2)F)F

> <PUBCHEM_CACTVS_TPSA>
29.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
237.09652036

> <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  14  8
13  15  8
14  15  8
9  10  8
9  11  8

$$$$
