6433396
  -OEChem-05092409032D

 31 32  0     0  0  0  0  0  0999 V2000
    6.3626    5.8975    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7011    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    4.6306    2.8975    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.4668    1.4492    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7944    1.4492    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9395    1.0141    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4668    2.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7944    2.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9395    2.0594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6306    1.1464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8452    0.5373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9576    0.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6306    3.8975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4966    4.3975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4966    5.3975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0774    2.3070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6788    2.9973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    2.9973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1838    2.3070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5959    2.5754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3461    1.8798    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2606    0.6489    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0006    0.6489    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5358    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3703    0.2077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4764    1.3573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7644    0.3773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4185    4.4801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0200    3.7898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0336    4.0875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9597    5.7075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 13  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 14  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 15  2  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
M  CHG  2   2  -1   3   1
M  END
> <PUBCHEM_COMPOUND_CID>
6433396

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
224

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzgAAGAAAAAAAAAAAAAAAAAAAAAAAsWLFgAAAAAAAAAAAAHAIAAAAACAPBAEQBAAMAAACAACBCAACAAAAAAAAIAAAIAACAAAAAAQAAAAAIAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[(E)-3-chloroallyl]-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane;chloride

> <PUBCHEM_IUPAC_CAS_NAME>
1-[(E)-3-chloroprop-2-enyl]-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane;chloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[(<I>E</I>)-3-chloroprop-2-enyl]-3,5,7-triaza-1-azoniatricyclo[3.3.1.1<SUP>3,7</SUP>]decane;chloride

> <PUBCHEM_IUPAC_NAME>
1-[(E)-3-chloroprop-2-enyl]-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane;chloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[(E)-3-chloranylprop-2-enyl]-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane;chloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[(E)-3-chloroallyl]-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane;chloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H16ClN4.ClH/c10-2-1-3-14-7-11-4-12(8-14)6-13(5-11)9-14;/h1-2H,3-9H2;1H/q+1;/p-1/b2-1+;

> <PUBCHEM_IUPAC_INCHIKEY>
UKHVLWKBNNSRRR-TYYBGVCCSA-M

> <PUBCHEM_EXACT_MASS>
250.0752019

> <PUBCHEM_MOLECULAR_FORMULA>
C9H16Cl2N4

> <PUBCHEM_MOLECULAR_WEIGHT>
251.15

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1N2CN3CN1C[N+](C2)(C3)CC=CCl.[Cl-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1N2CN3CN1C[N+](C2)(C3)C/C=C/Cl.[Cl-]

> <PUBCHEM_CACTVS_TPSA>
9.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
250.0752019

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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

$$$$