21337671
  -OEChem-05052418402D

 31 32  0     1  0  0  0  0  0999 V2000
    2.0000   -0.7694    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.7694    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4230    1.1816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9432    1.7997    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    3.7694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641    3.7694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2306    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.7320    0.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7810   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0411    1.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320    1.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3198   -0.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320    2.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9921    1.4906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    3.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    3.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5894    0.5112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1913   -0.2700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9726   -0.6681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8182   -0.9429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6843   -1.0800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8214   -0.2140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.9594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.5794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.5794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 19  1  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  0  0  0  0
  4 20  3  0  0  0  0
  5 21  3  0  0  0  0
  6 22  3  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 20  1  0  0  0  0
 12 18  2  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 29  1  0  0  0  0
 16 19  2  0  0  0  0
 16 30  1  0  0  0  0
 17 19  1  0  0  0  0
 17 31  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21337671

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
693

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7IYAAAAAAAAAAAAAAAAAAAQAAAAAwAAAAAAAAAAABAAAAHwAAAAAADESBmAgyAIAABACQBiBCAAAiCAAgIAAIiAAACIgIpiKAMRiCMAAkwAEIqAeAwOAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[3-cyano-5-(2,4-difluorophenyl)-4,5-dimethyl-2-furylidene]propanedinitrile

> <PUBCHEM_IUPAC_CAS_NAME>
2-[3-cyano-5-(2,4-difluorophenyl)-4,5-dimethyl-2-furanylidene]propanedinitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[3-cyano-5-(2,4-difluorophenyl)-4,5-dimethylfuran-2-ylidene]propanedinitrile

> <PUBCHEM_IUPAC_NAME>
2-[3-cyano-5-(2,4-difluorophenyl)-4,5-dimethylfuran-2-ylidene]propanedinitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[5-[2,4-bis(fluoranyl)phenyl]-3-cyano-4,5-dimethyl-furan-2-ylidene]propanedinitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[3-cyano-5-(2,4-difluorophenyl)-4,5-dimethyl-2-furylidene]malononitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H9F2N3O/c1-9-12(8-21)15(10(6-19)7-20)22-16(9,2)13-4-3-11(17)5-14(13)18/h3-5H,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
UHMIWSTYMDDUHF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.9

> <PUBCHEM_EXACT_MASS>
297.07136824

> <PUBCHEM_MOLECULAR_FORMULA>
C16H9F2N3O

> <PUBCHEM_MOLECULAR_WEIGHT>
297.26

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C(=C(C#N)C#N)OC1(C)C2=C(C=C(C=C2)F)F)C#N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C(=C(C#N)C#N)OC1(C)C2=C(C=C(C=C2)F)F)C#N

> <PUBCHEM_CACTVS_TPSA>
80.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
297.07136824

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
14  16  8
15  17  8
16  19  8
17  19  8
7  10  3
9  14  8
9  15  8

$$$$