86398
 OpenBabel05082101102D

 24 26  0  0  0  0  0  0  0  0999 V2000
    6.0709   -2.1080    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0709   -0.9324    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.7155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -2.3250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    2.0186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5772    0.4495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.4798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -1.5202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750    1.0676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0570    1.0676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    2.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261    0.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.7102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.1402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4674    0.8760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.3302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7304    2.5202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0016    2.5202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 12  1  0  0  0  0
  3  8  1  0  0  0  0
  3 12  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  5 15  1  0  0  0  0
  5 17  1  0  0  0  0
  5 24  1  0  0  0  0
  6 18  3  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  2  0  0  0  0
 10 13  2  0  0  0  0
 11 16  2  0  0  0  0
 11 19  1  0  0  0  0
 13 16  1  0  0  0  0
 13 20  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
86398

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
382

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBzMYAAAAAAAAAAAAAAAAAAAWJAAAAwAAAAAAAAAEgBwAAAHwAQAAAADATBmhQ8jpLJlACwBjBnRACiiCAxICAI2aAuzJgdpmLEsZukMCpkwBHO6A+w0PIOgAABAAAIQAAAAAIAABCAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrole-3-carbonitrile

>  <PUBCHEM_IUPAC_CAS_NAME>
4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrole-3-carbonitrile

>  <PUBCHEM_IUPAC_NAME_MARKUP>
4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1<I>H</I>-pyrrole-3-carbonitrile

>  <PUBCHEM_IUPAC_NAME>
4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrole-3-carbonitrile

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[2,2-bis(fluoranyl)-1,3-benzodioxol-4-yl]-1H-pyrrole-3-carbonitrile

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrole-3-carbonitrile

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H6F2N2O2/c13-12(14)17-10-3-1-2-8(11(10)18-12)9-6-16-5-7(9)4-15/h1-3,5-6,16H

>  <PUBCHEM_IUPAC_INCHIKEY>
MUJOIMFVNIBMKC-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.6

>  <PUBCHEM_EXACT_MASS>
248.039734

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H6F2N2O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
248.18

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=C2C(=C1)OC(O2)(F)F)C3=CNC=C3C#N

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=C2C(=C1)OC(O2)(F)F)C3=CNC=C3C#N

>  <PUBCHEM_CACTVS_TPSA>
58

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
248.039734

>  <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
11  16  8
13  16  8
14  17  8
5  15  8
5  17  8
7  11  8
7  8  8
8  10  8
9  14  8
9  15  8

$$$$
