19518
 OpenBabel05082101102D

 67 68  0  0  0  0  0  0  0  0999 V2000
    8.8070    3.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    6.9300    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.5369    6.9300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8070    5.6200    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.0749    3.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6730    6.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3070    6.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3070    4.7540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9409    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6730    7.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3070    6.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3070    4.7540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9409    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5390    7.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8070    7.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0749    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5390    8.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8070    8.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6730    9.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9409    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2089    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9409    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2089    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8070    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3429    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0749    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    5.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    4.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    4.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    3.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    3.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    3.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    6.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8850    5.5374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2836    6.2277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8896    6.6981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1993    7.0966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7244    4.5419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4146    4.1434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7289    5.7026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3304    5.0123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3070    7.1060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6870    6.4860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3070    5.8660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3070    4.1340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9270    4.7540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3070    5.3740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0759    7.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    7.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    3.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0759    8.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    8.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6730    9.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4779    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1170    2.0831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3439    2.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4970    3.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6529    3.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    2.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0329    2.0831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0749    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    5.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 33  1  0  0  0  0
  3 33  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 13  1  0  0  0  0
  5 16  1  0  0  0  0
  5 50  1  0  0  0  0
  6 10  1  0  0  0  0
  6 34  1  0  0  0  0
  6 35  1  0  0  0  0
  7 11  1  0  0  0  0
  7 36  1  0  0  0  0
  7 37  1  0  0  0  0
  8 12  1  0  0  0  0
  8 38  1  0  0  0  0
  8 39  1  0  0  0  0
  9 13  1  0  0  0  0
  9 40  1  0  0  0  0
  9 41  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 42  1  0  0  0  0
 11 43  1  0  0  0  0
 11 44  1  0  0  0  0
 12 45  1  0  0  0  0
 12 46  1  0  0  0  0
 12 47  1  0  0  0  0
 14 17  1  0  0  0  0
 14 48  1  0  0  0  0
 15 18  2  0  0  0  0
 15 49  1  0  0  0  0
 16 20  2  0  0  0  0
 16 21  1  0  0  0  0
 17 19  2  0  0  0  0
 17 51  1  0  0  0  0
 18 19  1  0  0  0  0
 18 52  1  0  0  0  0
 19 53  1  0  0  0  0
 20 22  1  0  0  0  0
 20 24  1  0  0  0  0
 21 23  2  0  0  0  0
 21 25  1  0  0  0  0
 22 26  2  0  0  0  0
 22 54  1  0  0  0  0
 23 26  1  0  0  0  0
 23 55  1  0  0  0  0
 24 56  1  0  0  0  0
 24 57  1  0  0  0  0
 24 58  1  0  0  0  0
 25 59  1  0  0  0  0
 25 60  1  0  0  0  0
 25 61  1  0  0  0  0
 26 62  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 27 33  1  0  0  0  0
 28 30  1  0  0  0  0
 28 63  1  0  0  0  0
 29 31  2  0  0  0  0
 29 64  1  0  0  0  0
 30 32  2  0  0  0  0
 30 65  1  0  0  0  0
 31 32  1  0  0  0  0
 31 66  1  0  0  0  0
 32 67  1  0  0  0  0
M  CHG  2   2  -1   4   1
M  END
>  <PUBCHEM_COMPOUND_CID>
19518

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
473

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7MAAAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAAABUAAAHgAQAAAADAjBmAQyyIPAAACIAiXSWACCAAAlAAAIiAGITMgIZjLAlbGUMQhk1AHIyYeYyGCOAAACAAACAAAAAAQAAAQAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
benzyl-[2-(2,6-dimethylanilino)-2-oxo-ethyl]-diethyl-ammonium;benzoate

>  <PUBCHEM_IUPAC_CAS_NAME>
[2-(2,6-dimethylanilino)-2-oxoethyl]-diethyl-(phenylmethyl)ammonium;benzoate

>  <PUBCHEM_IUPAC_NAME_MARKUP>
benzyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-diethylazanium;benzoate

>  <PUBCHEM_IUPAC_NAME>
benzyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-diethylazanium;benzoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[2-[(2,6-dimethylphenyl)amino]-2-oxidanylidene-ethyl]-diethyl-(phenylmethyl)azanium;benzoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
benzyl-[2-(2,6-dimethylanilino)-2-keto-ethyl]-diethyl-ammonium;benzoate

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H28N2O.C7H6O2/c1-5-23(6-2,15-19-13-8-7-9-14-19)16-20(24)22-21-17(3)11-10-12-18(21)4;8-7(9)6-4-2-1-3-5-6/h7-14H,5-6,15-16H2,1-4H3;1-5H,(H,8,9)

>  <PUBCHEM_IUPAC_INCHIKEY>
VWTINHYPRWEBQY-UHFFFAOYSA-N

>  <PUBCHEM_EXACT_MASS>
446.256943

>  <PUBCHEM_MOLECULAR_FORMULA>
C28H34N2O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
446.6

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC[N+](CC)(CC1=CC=CC=C1)CC(=O)NC2=C(C=CC=C2C)C.C1=CC=C(C=C1)C(=O)[O-]

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC[N+](CC)(CC1=CC=CC=C1)CC(=O)NC2=C(C=CC=C2C)C.C1=CC=C(C=C1)C(=O)[O-]

>  <PUBCHEM_CACTVS_TPSA>
69.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
446.256943

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
33

>  <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  14  8
10  15  8
14  17  8
15  18  8
16  20  8
16  21  8
17  19  8
18  19  8
20  22  8
21  23  8
22  26  8
23  26  8
27  28  8
27  29  8
28  30  8
29  31  8
30  32  8
31  32  8

$$$$
