93565
  -OEChem-02040815552D

 31 29  0     0  0  0  0  0  0999 V2000
    3.1350    0.8660    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    5.6350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    4.1350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    0.3660    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.0010    1.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6350    1.7321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6350    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    5.1350    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.2690    5.6350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    4.6350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9030    6.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9030    4.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    5.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    5.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    5.6350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    6.1100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8705    6.1100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    5.1719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    4.0981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4399    6.3110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5930    6.5380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3660    5.6910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3660    3.9590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2130    3.7321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    4.5790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5335    4.6601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7365    4.6601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0431    5.0981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2700    5.9450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4231    6.1719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1  7  2  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 14  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 15  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
M  CHG  2   4  -1   8   1
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
93565

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
211

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBiOAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAAAAAAAADhgAYCCAMABAAIAACQCAAAAAAAAAAAAAAIAAACAAAAAAADAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-acetoxyethyl-trimethyl-ammonium perchlorate

> <PUBCHEM_IUPAC_CAS_NAME>
2-acetoxyethyl-trimethylammonium perchlorate

> <PUBCHEM_IUPAC_NAME>
2-acetyloxyethyl-trimethylazanium perchlorate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-acetyloxyethyl-trimethyl-azanium perchlorate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-acetoxyethyl-trimethyl-ammonium perchlorate

> <PUBCHEM_NIST_INCHI>
InChI=1/C7H16NO2.ClHO4/c1-7(9)10-6-5-8(2,3)4;2-1(3,4)5/h5-6H2,1-4H3;(H,2,3,4,5)/q+1;/p-1/fC7H16NO2.ClO4/qm;-1

> <PUBCHEM_EXACT_MASS>
245.066615

> <PUBCHEM_MOLECULAR_FORMULA>
C7H16ClNO6

> <PUBCHEM_MOLECULAR_WEIGHT>
245.65804

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)OCC[N+](C)(C)C.[O-]Cl(=O)(=O)=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)OCC[N+](C)(C)C.[O-]Cl(=O)(=O)=O

> <PUBCHEM_CACTVS_TPSA>
101

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
245.066615

> <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>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_SUBSTANCE_ID>
24890651

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
Sigma-Aldrich

> <PUBCHEM_EXT_DATASOURCE_REGID>
A2394_SIGMA

> <PUBCHEM_SUBSTANCE_SYNONYM>
A2394_SIGMA
ACh
Acetylcholine perchlorate

> <PUBCHEM_XREF_EXT_ID>
A2394_SIGMA

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.sigmaaldrich.com?cm_mmc=PubChem-_-public%20database-_-products-_-products

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.sigmaaldrich.com/catalog/search/ProductDetail/SIGMA/A2394?cm_mmc=PubChem-_-public%20database-_-products-_-products

> <PUBCHEM_CID_ASSOCIATIONS>
93565  1
187  2
24247  2

$$$$