12450
 OpenBabel05082101102D

 62 64  0  0  0  0  0  0  0  0999 V2000
    8.0622    3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8501    4.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4516    3.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297    2.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267    2.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -2.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -3.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -3.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -2.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2382    3.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6182    5.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1042    2.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4842    3.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120   -4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520   -4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441   -4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841   -4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2  7  2  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3 12  1  0  0  0  0
  4 13  2  0  0  0  0
  4 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  2  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 22  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 23  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 24  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 25  2  0  0  0  0
 12 26  1  0  0  0  0
 13 17  1  0  0  0  0
 13 38  1  0  0  0  0
 14 18  2  0  0  0  0
 14 39  1  0  0  0  0
 15 19  2  0  0  0  0
 15 40  1  0  0  0  0
 16 20  2  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
 23 54  1  0  0  0  0
 24 55  1  0  0  0  0
 24 56  1  0  0  0  0
 24 57  1  0  0  0  0
 25 27  1  0  0  0  0
 25 58  1  0  0  0  0
 26 28  2  0  0  0  0
 26 59  1  0  0  0  0
 27 29  2  0  0  0  0
 27 60  1  0  0  0  0
 28 29  1  0  0  0  0
 28 61  1  0  0  0  0
 29 62  1  0  0  0  0
M  CHG  1   2   1
M  END
>  <PUBCHEM_COMPOUND_CID>
12450

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
566

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7AAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAAABQAAAHAAAAAAADAjBGAQywIMAAACgAyRiRACCAAAhAgAIiAAYZJgIICLAkZGEIAhggADIyAcQgMAOCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
[4-[[4-(diethylamino)phenyl]-phenyl-methylene]cyclohexa-2,5-dien-1-ylidene]-diethyl-ammonium

>  <PUBCHEM_IUPAC_CAS_NAME>
[4-[[4-(diethylamino)phenyl]-phenylmethylidene]-1-cyclohexa-2,5-dienylidene]-diethylammonium

>  <PUBCHEM_IUPAC_NAME_MARKUP>
[4-[[4-(diethylamino)phenyl]-phenylmethylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium

>  <PUBCHEM_IUPAC_NAME>
[4-[[4-(diethylamino)phenyl]-phenylmethylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[4-[[4-(diethylamino)phenyl]-phenyl-methylidene]cyclohexa-2,5-dien-1-ylidene]-diethyl-azanium

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[4-[[4-(diethylamino)phenyl]-phenyl-methylene]cyclohexa-2,5-dien-1-ylidene]-diethyl-ammonium

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H33N2/c1-5-28(6-2)25-18-14-23(15-19-25)27(22-12-10-9-11-13-22)24-16-20-26(21-17-24)29(7-3)8-4/h9-21H,5-8H2,1-4H3/q+1

>  <PUBCHEM_IUPAC_INCHIKEY>
HXCILVUBKWANLN-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
6.1

>  <PUBCHEM_EXACT_MASS>
385.264374

>  <PUBCHEM_MOLECULAR_FORMULA>
C27H33N2+

>  <PUBCHEM_MOLECULAR_WEIGHT>
385.6

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCN(CC)C1=CC=C(C=C1)C(=C2C=CC(=[N+](CC)CC)C=C2)C3=CC=CC=C3

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCN(CC)C1=CC=C(C=C1)C(=C2C=CC(=[N+](CC)CC)C=C2)C3=CC=CC=C3

>  <PUBCHEM_CACTVS_TPSA>
6.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
385.264374

>  <PUBCHEM_TOTAL_CHARGE>
1

>  <PUBCHEM_HEAVY_ATOM_COUNT>
29

>  <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  25  8
12  26  8
13  17  8
14  18  8
25  27  8
26  28  8
27  29  8
28  29  8
4  13  8
4  14  8
6  17  8
6  18  8

$$$$
