9334
 OpenBabel05082101102D

 22 20  0  0  0  0  0  0  0  0999 V2000
    5.1962    1.9030    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9030    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0981    4.3779    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0981    2.2690    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.5981    1.4030    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.4641    1.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    0.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0981    0.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3301    1.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    1.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8626    2.3779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0656    2.3779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3335    0.4280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1306    0.4280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5611    0.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4081    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6350    0.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9316    0.9280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7287    0.9280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2646    1.8779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4675    1.8779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0981    4.3779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3 22  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  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 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
M  CHG  2   4  -1   5   1
M  END
>  <PUBCHEM_COMPOUND_CID>
9334

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
73.4

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiIAAGAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHAIEAAAAAAPBAEQCAAMQAAAAAAAAAAAAAAAAAAAgAAAIAAAAAAAAAABAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-chloro-N-(2-chloroethyl)-N-methyl-ethanamine oxide;hydrochloride

>  <PUBCHEM_IUPAC_CAS_NAME>
2-chloro-N-(2-chloroethyl)-N-methylethanamine oxide;hydrochloride

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-chloro-<I>N</I>-(2-chloroethyl)-<I>N</I>-methylethanamine oxide;hydrochloride

>  <PUBCHEM_IUPAC_NAME>
2-chloro-N-(2-chloroethyl)-N-methylethanamine oxide;hydrochloride

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-chloranyl-N-(2-chloroethyl)-N-methyl-ethanamine oxide;hydrochloride

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-chloro-N-(2-chloroethyl)-N-methyl-ethanamine oxide;hydrochloride

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C5H11Cl2NO.ClH/c1-8(9,4-2-6)5-3-7;/h2-5H2,1H3;1H

>  <PUBCHEM_IUPAC_INCHIKEY>
SYNHCENRCUAUNM-UHFFFAOYSA-N

>  <PUBCHEM_EXACT_MASS>
206.998447

>  <PUBCHEM_MOLECULAR_FORMULA>
C5H12Cl3NO

>  <PUBCHEM_MOLECULAR_WEIGHT>
208.5

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C[N+](CCCl)(CCCl)[O-].Cl

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C[N+](CCCl)(CCCl)[O-].Cl

>  <PUBCHEM_CACTVS_TPSA>
18.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
206.998447

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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

$$$$
