10937
 OpenBabel05082101102D

 25 24  0  0  0  0  0  0  0  0999 V2000
    2.2256    0.0000    0.0000 I   0  5  0  0  0  0  0  0  0  0  0  0
    1.3987    4.7840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3667    4.0846    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.1588    5.0628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5746    3.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3448    4.2925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3885    3.8767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2077    5.3718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8987    6.3228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8987    6.3228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5897    5.3718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7784    5.0844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2450    5.6767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9681    2.9776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7035    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1810    3.2354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4737    3.6861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9513    4.4214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2159    4.8990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2596    4.4831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7821    3.7478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5174    3.2702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2631    6.8244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5342    6.8244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  2  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
M  CHG  2   1  -1   3   1
M  END
>  <PUBCHEM_COMPOUND_CID>
10937

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
106

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByIAAAAgAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAABgAAAHgAAAAAACAThkAYyBIMABECIAKhSgACCCAAkIAAIiAGODMgOJjKEtTuHGSjkwBEYqYaYEQIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-furylmethyl(trimethyl)ammonium;iodide

>  <PUBCHEM_IUPAC_CAS_NAME>
2-furanylmethyl(trimethyl)ammonium;iodide

>  <PUBCHEM_IUPAC_NAME_MARKUP>
furan-2-ylmethyl(trimethyl)azanium;iodide

>  <PUBCHEM_IUPAC_NAME>
furan-2-ylmethyl(trimethyl)azanium;iodide

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
furan-2-ylmethyl(trimethyl)azanium;iodide

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-furfuryl(trimethyl)ammonium;iodide

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H14NO.HI/c1-9(2,3)7-8-5-4-6-10-8;/h4-6H,7H2,1-3H3;1H/q+1;/p-1

>  <PUBCHEM_IUPAC_INCHIKEY>
YKASHPSKFYVZRC-UHFFFAOYSA-M

>  <PUBCHEM_EXACT_MASS>
267.01201

>  <PUBCHEM_MOLECULAR_FORMULA>
C8H14INO

>  <PUBCHEM_MOLECULAR_WEIGHT>
267.11

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C[N+](C)(C)CC1=CC=CO1.[I-]

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C[N+](C)(C)CC1=CC=CO1.[I-]

>  <PUBCHEM_CACTVS_TPSA>
13.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
267.01201

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
2

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
10  11  8
2  11  8
2  8  8
8  9  8
9  10  8

$$$$
