70678807
  -OEChem-04262417082D

 46 46  0     0  0  0  0  0  0999 V2000
    7.6836    4.3933    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    2.4750    6.4766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0730    8.9766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4766    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.2070    6.4766    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9750    2.3426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9750    0.6106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9749    2.3426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9749    0.6106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3410    1.9766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4749    1.4766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3410    0.9766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3410    2.9766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2070    3.4766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    3.4766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2070    4.4766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    4.4766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3410    4.9766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3410    5.9766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2070    7.4766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0730    7.9766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5576    2.5547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8673    2.9532    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8673    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5576    0.3985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0826    2.9532    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3923    2.5547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3923    0.3985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0826    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5530    1.3940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9516    2.0843    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0310    0.4397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8779    0.6666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6510    1.5135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7439    3.1666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9380    3.1666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7439    4.7866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9380    4.7866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7439    6.1666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9950    8.0592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5964    7.3689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2851    7.3940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6836    8.0843    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6100    9.2866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 19  2  0  0  0  0
  3 21  1  0  0  0  0
  3 46  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  5 41  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 11  1  0  0  0  0
  8 26  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 13  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 37  1  0  0  0  0
 15 17  2  0  0  0  0
 15 38  1  0  0  0  0
 16 18  2  0  0  0  0
 16 39  1  0  0  0  0
 17 18  1  0  0  0  0
 17 40  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
M  CHG  2   1  -1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
70678807

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
306

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAEAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABAAAAHgAQCAAADADhmAYyAIPAAgCIAiFSEACCAAAkAAAIiIEIBMgKMDKAlRGEIQhglgCYiYcYiACOQAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(2-hydroxyethyl)-4-[(1-methylpiperidin-1-ium-1-yl)methyl]benzamide;chloride

> <PUBCHEM_IUPAC_CAS_NAME>
N-(2-hydroxyethyl)-4-[(1-methyl-1-piperidin-1-iumyl)methyl]benzamide;chloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(2-hydroxyethyl)-4-[(1-methylpiperidin-1-ium-1-yl)methyl]benzamide;chloride

> <PUBCHEM_IUPAC_NAME>
N-(2-hydroxyethyl)-4-[(1-methylpiperidin-1-ium-1-yl)methyl]benzamide;chloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(2-hydroxyethyl)-4-[(1-methylpiperidin-1-ium-1-yl)methyl]benzamide;chloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(2-hydroxyethyl)-4-[(1-methylpiperidin-1-ium-1-yl)methyl]benzamide;chloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H24N2O2.ClH/c1-18(10-3-2-4-11-18)13-14-5-7-15(8-6-14)16(20)17-9-12-19;/h5-8,19H,2-4,9-13H2,1H3;1H

> <PUBCHEM_IUPAC_INCHIKEY>
QLFUBTRNYDJFMQ-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
312.1604557

> <PUBCHEM_MOLECULAR_FORMULA>
C16H25ClN2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
312.83

> <PUBCHEM_OPENEYE_CAN_SMILES>
C[N+]1(CCCCC1)CC2=CC=C(C=C2)C(=O)NCCO.[Cl-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[N+]1(CCCCC1)CC2=CC=C(C=C2)C(=O)NCCO.[Cl-]

> <PUBCHEM_CACTVS_TPSA>
49.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
312.1604557

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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

> <PUBCHEM_BONDANNOTATIONS>
13  14  8
13  15  8
14  16  8
15  17  8
16  18  8
17  18  8

$$$$