21337669
  -OEChem-04262412032D

 31 32  0     0  0  0  0  0  0999 V2000
    4.5878   -0.1506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1569    2.3340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1388   -2.4184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1750    0.3841    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    0.6584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -0.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.5244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -0.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    1.5244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5878    1.4674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5388    1.1584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5388    0.1584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2788    2.4184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3479   -0.4294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3479    1.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2433   -1.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2614   -0.0227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3923   -0.8182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0826   -0.4197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0826    1.7365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3923    2.1350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9174   -0.4197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6077   -0.8182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6077    2.1350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9174    1.7365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5250    1.0569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5250    0.2598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8684    2.6100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0872    3.0081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6891    2.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 13  1  0  0  0  0
  2 16  3  0  0  0  0
  3 17  3  0  0  0  0
  4 18  3  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  2  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21337669

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
573

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzIAAAAAAAAAAAAAAAAAAAAQAAAAAwAAAAAAAAAAAAAAAAHgAAAAAADESBgAACAAAABACQBgBAAAAgCAAgIAAACAAAAAgIhAIAIAACEAAEgAAIoAOAwIAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(3-cyano-4-methyl-1-oxaspiro[4.5]dec-3-en-2-ylidene)propanedinitrile

> <PUBCHEM_IUPAC_CAS_NAME>
2-(3-cyano-4-methyl-1-oxaspiro[4.5]dec-3-en-2-ylidene)propanedinitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(3-cyano-4-methyl-1-oxaspiro[4.5]dec-3-en-2-ylidene)propanedinitrile

> <PUBCHEM_IUPAC_NAME>
2-(3-cyano-4-methyl-1-oxaspiro[4.5]dec-3-en-2-ylidene)propanedinitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(3-cyano-4-methyl-1-oxaspiro[4.5]dec-3-en-2-ylidene)propanedinitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(3-cyano-4-methyl-1-oxaspiro[4.5]dec-3-en-2-ylidene)malononitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H13N3O/c1-10-12(9-17)13(11(7-15)8-16)18-14(10)5-3-2-4-6-14/h2-6H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
DRCMOBXYYPJOSY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.4

> <PUBCHEM_EXACT_MASS>
239.105862047

> <PUBCHEM_MOLECULAR_FORMULA>
C14H13N3O

> <PUBCHEM_MOLECULAR_WEIGHT>
239.27

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C(=C(C#N)C#N)OC12CCCCC2)C#N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C(=C(C#N)C#N)OC12CCCCC2)C#N

> <PUBCHEM_CACTVS_TPSA>
80.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
239.105862047

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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

$$$$