51063433
  -OEChem-05072415412D

 44 45  0     0  0  0  0  0  0999 V2000
    4.2096    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    5.2988    5.6327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8150    9.4108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1722    7.7159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2988    3.9007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    7.3035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    5.6940    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.7988    6.4988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    6.9988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    5.9988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7988    6.4988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5259    8.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    7.4988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5259    4.7435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    5.4988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    6.9988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    5.9988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5044    8.4602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2988    5.6327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7988    4.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7988    6.4988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7988    4.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7988    6.4988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2988    5.6327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7988    3.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3814    6.7108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6912    7.1093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5053    8.8737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9120    8.3414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    8.1188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9366    4.5509    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7185    4.1542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1152    4.9361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    4.8788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.3088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4888    7.0357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1088    4.2298    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4010    9.8722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1088    7.0357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9188    5.6327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    2.7247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1088    2.4977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3358    3.3447    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 11  1  0  0  0  0
  2 19  1  0  0  0  0
  3 18  1  0  0  0  0
  3 39  1  0  0  0  0
  4 18  2  0  0  0  0
  5 20  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
 10 15  2  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 18  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 16  1  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 17  1  0  0  0  0
 15 34  1  0  0  0  0
 16 17  2  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 37  1  0  0  0  0
 22 24  1  0  0  0  0
 22 38  1  0  0  0  0
 23 24  2  0  0  0  0
 23 40  1  0  0  0  0
 24 41  1  0  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
 25 44  1  0  0  0  0
M  CHG  2   1  -1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
51063433

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
433

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAEAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgAACAAACAzhlwYz3rcMFgCoASbybASCiC0hMqAJ2CC+/JiPbqLEubuXOCrswBPa6CeQQAAAAAAAAAAAQCAAAAAAAACAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[2-[(2-methoxyphenoxy)methyl]-3-methyl-benzimidazol-3-ium-1-yl]acetic acid;chloride

> <PUBCHEM_IUPAC_CAS_NAME>
2-[2-[(2-methoxyphenoxy)methyl]-3-methyl-1-benzimidazol-3-iumyl]acetic acid;chloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[2-[(2-methoxyphenoxy)methyl]-3-methylbenzimidazol-3-ium-1-yl]acetic acid;chloride

> <PUBCHEM_IUPAC_NAME>
2-[2-[(2-methoxyphenoxy)methyl]-3-methylbenzimidazol-3-ium-1-yl]acetic acid;chloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[2-[(2-methoxyphenoxy)methyl]-3-methyl-benzimidazol-3-ium-1-yl]ethanoic acid;chloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[2-[(2-methoxyphenoxy)methyl]-3-methyl-benzimidazol-3-ium-1-yl]acetic acid;chloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H18N2O4.ClH/c1-19-13-7-3-4-8-14(13)20(11-18(21)22)17(19)12-24-16-10-6-5-9-15(16)23-2;/h3-10H,11-12H2,1-2H3;1H

> <PUBCHEM_IUPAC_INCHIKEY>
KOKBAFRRDMQLRZ-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
362.1033348

> <PUBCHEM_MOLECULAR_FORMULA>
C18H19ClN2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
362.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
C[N+]1=C(N(C2=CC=CC=C21)CC(=O)O)COC3=CC=CC=C3OC.[Cl-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[N+]1=C(N(C2=CC=CC=C21)CC(=O)O)COC3=CC=CC=C3OC.[Cl-]

> <PUBCHEM_CACTVS_TPSA>
64.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
362.1033348

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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  15  8
13  16  8
15  17  8
16  17  8
19  20  8
19  21  8
20  22  8
21  23  8
22  24  8
23  24  8
6  8  8
6  9  8
7  10  8
7  8  8
9  10  8
9  13  8

$$$$