3330
  -OEChem-05142413272D

 23 23  0     0  0  0  0  0  0999 V2000
    2.0000   -3.5670    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -3.9330    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -2.2010    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.4330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.9330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.9330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.9330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.3770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.3770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 15  1  0  0  0  0
  3 15  1  0  0  0  0
  4 10  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 23  1  0  0  0  0
  6 16  2  0  0  0  0
  7 17  3  0  0  0  0
  8 18  3  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 11 19  1  0  0  0  0
 12 14  2  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
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3330

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
388

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBzoYAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHwAYAAAACAyBkBAwxoBiBACwBSRiQACSDAAgIgAYiAAGbIgMpiKEsZuAMCBk2BEI6AewQAAAAEAAAAAAAAAAgAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[[4-(trifluoromethoxy)phenyl]hydrazono]propanedinitrile

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[4-(trifluoromethoxy)phenyl]hydrazinylidene]propanedinitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[[4-(trifluoromethoxy)phenyl]hydrazinylidene]propanedinitrile

> <PUBCHEM_IUPAC_NAME>
2-[[4-(trifluoromethoxy)phenyl]hydrazinylidene]propanedinitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[[4-(trifluoromethyloxy)phenyl]hydrazinylidene]propanedinitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[[4-(trifluoromethoxy)phenyl]hydrazono]malononitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H5F3N4O/c11-10(12,13)18-9-3-1-7(2-4-9)16-17-8(5-14)6-15/h1-4,16H

> <PUBCHEM_IUPAC_INCHIKEY>
BMZRVOVNUMQTIN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
3.7

> <PUBCHEM_EXACT_MASS>
254.04154528

> <PUBCHEM_MOLECULAR_FORMULA>
C10H5F3N4O

> <PUBCHEM_MOLECULAR_WEIGHT>
254.17

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1NN=C(C#N)C#N)OC(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1NN=C(C#N)C#N)OC(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
81.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
254.04154528

> <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

> <PUBCHEM_BONDANNOTATIONS>
10  13  8
10  14  8
11  13  8
12  14  8
9  11  8
9  12  8

$$$$