15488
 OpenBabel05082101102D

 53 54  0  0  0  0  0  0  0  0999 V2000
    5.4641   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.7500    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641    1.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641   -0.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9641    1.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9641   -0.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    0.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    1.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5467    1.8281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8564    2.2266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3815   -0.3281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0718   -0.7266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    0.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    0.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9641    2.2360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3441    1.6160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9641    0.9960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9641   -0.7360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5841   -0.1160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9641    0.5040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741   -2.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -1.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3 11  1  0  0  0  0
  3 14  1  0  0  0  0
  3 41  1  0  0  0  0
  4  8  1  0  0  0  0
  4 25  1  0  0  0  0
  4 26  1  0  0  0  0
  5  9  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 10  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7 11  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 12 15  1  0  0  0  0
 12 39  1  0  0  0  0
 13 16  2  0  0  0  0
 13 40  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 15 17  2  0  0  0  0
 15 42  1  0  0  0  0
 16 17  1  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 20  1  0  0  0  0
 18 22  1  0  0  0  0
 19 21  2  0  0  0  0
 19 23  1  0  0  0  0
 20 24  2  0  0  0  0
 20 45  1  0  0  0  0
 21 24  1  0  0  0  0
 21 46  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 23 50  1  0  0  0  0
 23 51  1  0  0  0  0
 23 52  1  0  0  0  0
 24 53  1  0  0  0  0
M  CHG  1   2   1
M  END
>  <PUBCHEM_COMPOUND_CID>
15488

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
375

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgAQAAAADAjBmAQywIPAAACIAiVSUACCAAAhAAAIiACIRIgIYCLAkbGUIAhglADIyAcQgEAOAAACAAACAAAAAAQAAAQAAAAAAAAAAA==

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

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

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

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

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

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

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H28N2O/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/h7-14H,5-6,15-16H2,1-4H3/p+1

>  <PUBCHEM_IUPAC_INCHIKEY>
ZFQMTVNLDNXRNQ-UHFFFAOYSA-O

>  <PUBCHEM_XLOGP3_AA>
4.1

>  <PUBCHEM_EXACT_MASS>
325.227989

>  <PUBCHEM_MOLECULAR_FORMULA>
C21H29N2O+

>  <PUBCHEM_MOLECULAR_WEIGHT>
325.5

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

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

>  <PUBCHEM_CACTVS_TPSA>
29.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
325.227989

>  <PUBCHEM_TOTAL_CHARGE>
1

>  <PUBCHEM_HEAVY_ATOM_COUNT>
24

>  <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>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
12  15  8
13  16  8
14  18  8
14  19  8
15  17  8
16  17  8
18  20  8
19  21  8
20  24  8
21  24  8
8  12  8
8  13  8

$$$$
