53257379
  -OEChem-05092421212D

 31 32  0     1  0  0  0  0  0999 V2000
    2.0000   -0.7694    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7694    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.7694    0.0000 Cl  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
    5.1350   -2.5794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 17  1  0  0  0  0
  3 20  1  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  5 21  3  0  0  0  0
  6 22  3  0  0  0  0
  7 23  3  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 13  1  0  0  0  0
 12 21  1  0  0  0  0
 13 19  2  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 30  1  0  0  0  0
 17 20  2  0  0  0  0
 18 20  1  0  0  0  0
 18 31  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53257379

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
726

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7IAAGAAAAAAAAAAAAAAAAAQAAAAAwAAAAAAAAAAABAAAAHgIAAAAADEaBmCAyAIAABACQBiBCAAAiCAAgJQAIikAACogIpiKBMhiCMAAkwAEIqAeAwOAOhAAAIACBAAQIAABAAQIACAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[3-cyano-4,5-dimethyl-5-(2,3,4-trichlorophenyl)furan-2-ylidene]propanedinitrile

> <PUBCHEM_IUPAC_NAME>
2-[3-cyano-4,5-dimethyl-5-(2,3,4-trichlorophenyl)furan-2-ylidene]propanedinitrile

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H8Cl3N3O/c1-8-10(7-22)15(9(5-20)6-21)23-16(8,2)11-3-4-12(17)14(19)13(11)18/h3-4H,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
OIYJHRIBRIFELV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
362.973295

> <PUBCHEM_MOLECULAR_FORMULA>
C16H8Cl3N3O

> <PUBCHEM_MOLECULAR_WEIGHT>
364.6

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

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

> <PUBCHEM_CACTVS_TPSA>
80.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
362.973295

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
10  15  8
10  16  8
15  17  8
16  18  8
17  20  8
18  20  8
8  11  3

$$$$