19727
 OpenBabel05082101102D

 39 38  0  0  0  0  0  0  0  0999 V2000
    2.5000    3.3100    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4235    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    5.0981    4.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    4.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641    7.3100    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.2320    0.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641    6.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641    8.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9641    7.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    5.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301    8.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4641    6.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320    4.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3441    7.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1762    5.7274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5747    6.4177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7520    8.8926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3535    8.2023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5467    7.5220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8564    7.9206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8860    6.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4875    5.7023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1401    8.2731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3671    9.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5201    9.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9272    6.1340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7741    5.9070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0010    6.7540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8291    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6951    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  3 10  1  0  0  0  0
  3 13  1  0  0  0  0
  4 13  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 20  1  0  0  0  0
  6 19  1  0  0  0  0
  6 38  1  0  0  0  0
  6 39  1  0  0  0  0
  7 10  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 11  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 12  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 35  1  0  0  0  0
 17 19  2  0  0  0  0
 17 36  1  0  0  0  0
 18 19  1  0  0  0  0
 18 37  1  0  0  0  0
M  CHG  2   2  -1   5   1
M  END
>  <PUBCHEM_COMPOUND_CID>
19727

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
259

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzMAAGAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgIQAAAADArhmCYyyIPABACIAiTSSACCAAAkBwAIiIEIbsgKJjKBt5mDMQBk0AGY7YeY2SGeCAAAAAIBAAAQAAAABAIAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(4-amino-2-chloro-benzoyl)oxyethyl-diethyl-ammonium;chloride

>  <PUBCHEM_IUPAC_CAS_NAME>
2-[(4-amino-2-chlorophenyl)-oxomethoxy]ethyl-diethylammonium;chloride

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-(4-amino-2-chlorobenzoyl)oxyethyl-diethylazanium;chloride

>  <PUBCHEM_IUPAC_NAME>
2-(4-amino-2-chlorobenzoyl)oxyethyl-diethylazanium;chloride

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(4-azanyl-2-chloranyl-phenyl)carbonyloxyethyl-diethyl-azanium;chloride

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(4-amino-2-chloro-benzoyl)oxyethyl-diethyl-ammonium;chloride

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H19ClN2O2.ClH/c1-3-16(4-2)7-8-18-13(17)11-6-5-10(15)9-12(11)14;/h5-6,9H,3-4,7-8,15H2,1-2H3;1H

>  <PUBCHEM_IUPAC_INCHIKEY>
SZKQYDBPUCZLRX-UHFFFAOYSA-N

>  <PUBCHEM_EXACT_MASS>
306.090183

>  <PUBCHEM_MOLECULAR_FORMULA>
C13H20Cl2N2O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
307.21

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC[NH+](CC)CCOC(=O)C1=C(C=C(C=C1)N)Cl.[Cl-]

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC[NH+](CC)CCOC(=O)C1=C(C=C(C=C1)N)Cl.[Cl-]

>  <PUBCHEM_CACTVS_TPSA>
56.8

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
306.090183

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
19

>  <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>
14  15  8
14  16  8
15  17  8
16  18  8
17  19  8
18  19  8

$$$$
