39988
  -OEChem-04242402122D

 44 44  0     1  0  0  0  0  0999 V2000
    8.3531    5.1200    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    5.7331    9.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    9.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    4.1200    0.0000 N   0  3  3  0  0  0  0  0  0  0  0  0
    3.1350    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    5.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7690    3.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    6.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    7.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    5.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    7.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    6.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    7.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    8.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331   10.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9590    4.6569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3471    4.0374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7456    4.7277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909    4.2026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7924    3.5123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9230    6.2026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5244    5.5123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2320    2.9440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    2.7170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3059    3.5640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    7.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    5.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2700    5.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2700    7.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3531   10.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331   10.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1131   10.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 21  1  0  0  0  0
  2 22  1  0  0  0  0
  3 21  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 23  1  0  0  0  0
  5  7  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  9  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 10  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 33  1  0  0  0  0
 12 17  1  0  0  0  0
 12 34  1  0  0  0  0
 13 18  2  0  0  0  0
 13 35  1  0  0  0  0
 14 16  2  0  0  0  0
 14 36  1  0  0  0  0
 15 19  2  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 37  1  0  0  0  0
 17 20  2  0  0  0  0
 17 38  1  0  0  0  0
 18 20  1  0  0  0  0
 18 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 41  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
M  CHG  2   1  -1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
39988

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
312

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAEAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgAQAAAADADBmAYyCIPABACIAiDSCACCAAAkAAAIiIEIDMgIJjKAtRmEMQhk0AGIqYeYyOCOAAACAAAAAAAAAAQAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
benzyl-[2-(3-methoxycarbonylphenyl)ethyl]-methyl-ammonium;chloride

> <PUBCHEM_IUPAC_CAS_NAME>
2-(3-methoxycarbonylphenyl)ethyl-methyl-(phenylmethyl)ammonium;chloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
benzyl-[2-(3-methoxycarbonylphenyl)ethyl]-methylazanium;chloride

> <PUBCHEM_IUPAC_NAME>
benzyl-[2-(3-methoxycarbonylphenyl)ethyl]-methylazanium;chloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(3-methoxycarbonylphenyl)ethyl-methyl-(phenylmethyl)azanium;chloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
benzyl-[2-(3-carbomethoxyphenyl)ethyl]-methyl-ammonium;chloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H21NO2.ClH/c1-19(14-16-7-4-3-5-8-16)12-11-15-9-6-10-17(13-15)18(20)21-2;/h3-10,13H,11-12,14H2,1-2H3;1H

> <PUBCHEM_IUPAC_INCHIKEY>
HLBBSWSJLPLPRU-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
319.1339066

> <PUBCHEM_MOLECULAR_FORMULA>
C18H22ClNO2

> <PUBCHEM_MOLECULAR_WEIGHT>
319.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
C[NH+](CCC1=CC(=CC=C1)C(=O)OC)CC2=CC=CC=C2.[Cl-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[NH+](CCC1=CC(=CC=C1)C(=O)OC)CC2=CC=CC=C2.[Cl-]

> <PUBCHEM_CACTVS_TPSA>
30.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
319.1339066

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
10  11  8
10  14  8
11  15  8
12  17  8
13  18  8
14  16  8
15  19  8
16  19  8
17  20  8
18  20  8
9  12  8
9  13  8

$$$$