208924
  -OEChem-05122423392D

 41 42  0     1  0  0  0  0  0999 V2000
    5.4641   -2.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -4.5000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.7320    3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.5000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.7320    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4641    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    3.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    4.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    2.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    2.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    4.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    4.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    3.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    2.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    4.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    3.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    2.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    3.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    0.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    1.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
 14  2  1  6  0  0  0
  2 37  1  0  0  0  0
  3  6  1  0  0  0  0
  3 15  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  6 16  2  3  0  0  0
  7 18  1  0  0  0  0
  7 21  2  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 15  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 38  1  0  0  0  0
 19 20  2  0  0  0  0
 19 39  1  0  0  0  0
 20 21  1  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
M  CHG  2   4  -1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
208924

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
337

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzMAAEAAAAAAAAAAAAAAAAAAAAAAAsWAAAAAAAAAABgAAAHgIECAAADBbhmgY8gJMYEgCgAjBnRACCgCAxAiAo2CA4ZpoLMOLBkZGEIAhigADZyAYQAAAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(2R)-2-hydroxy-3-(1-piperidyl)propoxy]-1-oxido-pyridin-1-ium-3-carboximidoyl chloride

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(2R)-2-hydroxy-3-(1-piperidinyl)propoxy]-1-oxido-3-pyridin-1-iumcarboximidoyl chloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[(2<I>R</I>)-2-hydroxy-3-piperidin-1-ylpropoxy]-1-oxidopyridin-1-ium-3-carboximidoyl chloride

> <PUBCHEM_IUPAC_NAME>
N-[(2R)-2-hydroxy-3-piperidin-1-ylpropoxy]-1-oxidopyridin-1-ium-3-carboximidoyl chloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-oxidanidyl-N-[(2R)-2-oxidanyl-3-piperidin-1-yl-propoxy]pyridin-1-ium-3-carboximidoyl chloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[(2R)-2-hydroxy-3-piperidino-propoxy]-1-oxido-pyridin-1-ium-3-carboximidoyl chloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H20ClN3O3/c15-14(12-5-4-8-18(20)9-12)16-21-11-13(19)10-17-6-2-1-3-7-17/h4-5,8-9,13,19H,1-3,6-7,10-11H2/t13-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
SGEIEGAXKLMUIZ-CYBMUJFWSA-N

> <PUBCHEM_XLOGP3_AA>
1.2

> <PUBCHEM_EXACT_MASS>
313.1193192

> <PUBCHEM_MOLECULAR_FORMULA>
C14H20ClN3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
313.78

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCN(CC1)CC(CON=C(C2=C[N+](=CC=C2)[O-])Cl)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCN(CC1)C[C@H](CON=C(C2=C[N+](=CC=C2)[O-])Cl)O

> <PUBCHEM_CACTVS_TPSA>
70.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
313.1193192

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
17  18  8
17  19  8
19  20  8
14  2  6
20  21  8
6  16  1
7  18  8
7  21  8

$$$$