29797
  -OEChem-05112418002D

 57 58  0     0  0  0  0  0  0999 V2000
    4.7346    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3405    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.8660    2.8405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4939    3.9745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4103    5.6452    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9887    7.9587    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.4103    4.0358    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    3.8405    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.9939    3.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9939    4.8405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9939    3.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9939    4.8405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4939    3.9745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4939    3.9745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9939    4.8405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9939    4.8405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7210    6.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6995    6.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0102    7.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    5.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    4.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    5.8405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9672    8.1649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7824    8.9372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    3.8405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    5.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    4.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4113    2.8964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1016    2.4979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1016    5.4511    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4113    5.0526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8863    2.4979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5765    2.8964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5765    5.0526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8863    5.4511    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9689    3.5760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9689    4.3730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9113    3.7624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6016    3.3639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5765    5.0526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8863    5.4511    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7004    7.2154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1072    6.6831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7200    6.1823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3133    6.7146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9896    8.3722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3963    7.8399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1165    7.3520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    6.4605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0950    7.5583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5738    8.2928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8393    8.7716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3891    9.0651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6546    9.5439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1758    8.8094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    3.2205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1951    5.6505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  8  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 14  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 20  1  0  0  0  0
  6 19  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  6 48  1  0  0  0  0
  7 16  2  0  0  0  0
  7 21  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 13  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 15  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 16  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 17 18  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 19  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  2  0  0  0  0
 22 49  1  0  0  0  0
 23 50  1  0  0  0  0
 23 51  1  0  0  0  0
 23 52  1  0  0  0  0
 24 53  1  0  0  0  0
 24 54  1  0  0  0  0
 24 55  1  0  0  0  0
 25 27  2  0  0  0  0
 25 56  1  0  0  0  0
 26 27  1  0  0  0  0
 26 57  1  0  0  0  0
M  CHG  4   1  -1   2  -1   6   1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
29797

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
450

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAEAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAFgB8AAAHAAUAAAACAjBFwQz0LfcUAChASZiZwCCgC0hEqAp2KA4dJqIaKLA2dGUJAhokALIyCcQAAAAAACAAAQAACAAAQAACAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
dimethyl-[3-[5-nitro-2-[2-(1-piperidyl)ethyl]benzimidazol-1-yl]propyl]ammonium;chloride

> <PUBCHEM_IUPAC_CAS_NAME>
dimethyl-[3-[5-nitro-2-[2-(1-piperidinyl)ethyl]-1-benzimidazolyl]propyl]ammonium;chloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
dimethyl-[3-[5-nitro-2-(2-piperidin-1-ylethyl)benzimidazol-1-yl]propyl]azanium;chloride

> <PUBCHEM_IUPAC_NAME>
dimethyl-[3-[5-nitro-2-(2-piperidin-1-ylethyl)benzimidazol-1-yl]propyl]azanium;chloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
dimethyl-[3-[5-nitro-2-(2-piperidin-1-ylethyl)benzimidazol-1-yl]propyl]azanium;chloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
dimethyl-[3-[5-nitro-2-(2-piperidinoethyl)benzimidazol-1-yl]propyl]ammonium;chloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H29N5O2.ClH/c1-21(2)10-6-13-23-18-8-7-16(24(25)26)15-17(18)20-19(23)9-14-22-11-4-3-5-12-22;/h7-8,15H,3-6,9-14H2,1-2H3;1H

> <PUBCHEM_IUPAC_INCHIKEY>
MSRIQQFGPMCYML-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
395.2088029

> <PUBCHEM_MOLECULAR_FORMULA>
C19H30ClN5O2

> <PUBCHEM_MOLECULAR_WEIGHT>
395.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
C[NH+](C)CCCN1C2=C(C=C(C=C2)[N+](=O)[O-])N=C1CCN3CCCCC3.[Cl-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[NH+](C)CCCN1C2=C(C=C(C=C2)[N+](=O)[O-])N=C1CCN3CCCCC3.[Cl-]

> <PUBCHEM_CACTVS_TPSA>
71.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
395.2088029

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
20  21  8
20  22  8
21  25  8
22  26  8
25  27  8
26  27  8
5  16  8
5  20  8
7  16  8
7  21  8

$$$$