140959280
  -OEChem-04242409492D

 36 37  0     0  0  0  0  0  0999 V2000
    4.6783    0.9298    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    5.9394    0.2900    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0384   -0.3313    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2501   -0.6605    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3491   -1.2819    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    1.7346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8994   -3.0785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8779   -3.2847    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.8564   -3.4909    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    4.6783    2.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889   -0.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4883    3.1257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3709    3.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2996   -0.9712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6103   -1.9217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5888   -2.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8519    2.6235    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9905    3.4892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1248    3.6279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9609    3.6815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1803    4.0809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7809    3.3003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.3546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.1146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9964   -2.0091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5897   -2.5414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.5446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.9246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2026   -2.0406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6093   -1.5083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  1  0  0  0  0
  3 13  1  0  0  0  0
  4 16  1  0  0  0  0
  5 16  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  2  0  0  0  0
  7 22  1  0  0  0  0
  8  9  2  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  2  0  0  0  0
 12 18  2  0  0  0  0
 13 16  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 29  1  0  0  0  0
 18 21  1  0  0  0  0
 18 30  1  0  0  0  0
 19 22  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 20 21  2  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
M  CHG  2   8   1   9  -1
M  END
> <PUBCHEM_COMPOUND_CID>
140959280

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
468

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzIcAAAgAAAAAAAAAAAAAAASAAAAAwAAAAAAAAAEgBAAAAHwAoAAAADETDmBQyAIAAAACCAiBCAAACAAAgAAAIiAAACIgIJiKAkRCAMAAkwAEIiAeAwOAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(4-azido-1,1,2,2-tetrafluoro-butyl)-3,3-dimethyl-1lambda3,2-benziodoxole

> <PUBCHEM_IUPAC_CAS_NAME>
1-(4-azido-1,1,2,2-tetrafluorobutyl)-3,3-dimethyl-1lambda3,2-benziodoxole

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(4-azido-1,1,2,2-tetrafluorobutyl)-3,3-dimethyl-1&lambda;<SUP>3</SUP>,2-benziodoxole

> <PUBCHEM_IUPAC_NAME>
1-(4-azido-1,1,2,2-tetrafluorobutyl)-3,3-dimethyl-1lambda3,2-benziodoxole

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[4-azido-1,1,2,2-tetrakis(fluoranyl)butyl]-3,3-dimethyl-1lambda3,2-benziodoxole

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(4-azido-1,1,2,2-tetrafluoro-butyl)-3,3-dimethyl-1lambda3,2-benziodoxole

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H14F4IN3O/c1-11(2)9-5-3-4-6-10(9)18(22-11)13(16,17)12(14,15)7-8-20-21-19/h3-6H,7-8H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
PIIOLZREZZEILU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.5

> <PUBCHEM_EXACT_MASS>
431.01177

> <PUBCHEM_MOLECULAR_FORMULA>
C13H14F4IN3O

> <PUBCHEM_MOLECULAR_WEIGHT>
431.17

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(C2=CC=CC=C2I(O1)C(C(CCN=[N+]=[N-])(F)F)(F)F)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1(C2=CC=CC=C2I(O1)C(C(CCN=[N+]=[N-])(F)F)(F)F)C

> <PUBCHEM_CACTVS_TPSA>
23.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
431.01177

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
11  12  8
11  17  8
12  18  8
17  20  8
18  21  8
20  21  8

$$$$
