12449
 OpenBabel05082101102D

 68 69  0  0  0  0  0  0  0  0999 V2000
   11.7341    5.0785    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.6002    5.5785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681    4.5785    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   11.2341    5.9445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2341    4.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    8.1200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    2.1200    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.1350    6.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    6.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    7.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    3.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    9.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    7.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    1.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    1.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    6.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    7.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    6.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    8.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    6.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    9.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3312    8.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    7.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    6.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    8.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    6.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    7.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3871    9.7026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9885    9.0123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0666    7.1450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8637    7.1450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0569    2.2026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6584    1.5123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6116    1.5123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2131    2.2026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    7.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    5.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    4.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5380    4.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    8.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2700    6.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5380    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7751    9.0831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0021    9.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1551   10.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6412    7.5831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8681    8.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0212    8.6569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6490    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8890    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3810    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6210    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    7.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    5.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    8.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1371    5.2685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  2 68  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 12  2  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 17  1  0  0  0  0
  9 18  2  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  2  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 27  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 28  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 29  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 30  2  0  0  0  0
 17 31  1  0  0  0  0
 18 22  1  0  0  0  0
 18 43  1  0  0  0  0
 19 23  2  0  0  0  0
 19 44  1  0  0  0  0
 20 24  2  0  0  0  0
 20 45  1  0  0  0  0
 21 25  2  0  0  0  0
 21 46  1  0  0  0  0
 22 47  1  0  0  0  0
 23 48  1  0  0  0  0
 24 49  1  0  0  0  0
 25 50  1  0  0  0  0
 26 51  1  0  0  0  0
 26 52  1  0  0  0  0
 26 53  1  0  0  0  0
 27 54  1  0  0  0  0
 27 55  1  0  0  0  0
 27 56  1  0  0  0  0
 28 57  1  0  0  0  0
 28 58  1  0  0  0  0
 28 59  1  0  0  0  0
 29 60  1  0  0  0  0
 29 61  1  0  0  0  0
 29 62  1  0  0  0  0
 30 32  1  0  0  0  0
 30 63  1  0  0  0  0
 31 33  2  0  0  0  0
 31 64  1  0  0  0  0
 32 34  2  0  0  0  0
 32 65  1  0  0  0  0
 33 34  1  0  0  0  0
 33 66  1  0  0  0  0
 34 67  1  0  0  0  0
M  CHG  2   3  -1   7   1
M  END
>  <PUBCHEM_COMPOUND_CID>
12449

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
642

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7OABAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAAABQAAAHAAACAAADAjBGAQywIMAAICgAyRiRDCCAAAhAgAIiAAYZJgIICLAkZGEIAhggADIyAcQgMAOCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H33N2.H2O4S/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;1-5(2,3)4/h9-21H,5-8H2,1-4H3;(H2,1,2,3,4)/q+1;/p-1

>  <PUBCHEM_IUPAC_INCHIKEY>
NNBFNNNWANBMTI-UHFFFAOYSA-M

>  <PUBCHEM_EXACT_MASS>
482.223929

>  <PUBCHEM_MOLECULAR_FORMULA>
C27H34N2O4S

>  <PUBCHEM_MOLECULAR_WEIGHT>
482.6

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

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

>  <PUBCHEM_CACTVS_TPSA>
92.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
482.223929

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
34

>  <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>
11  22  8
11  23  8
17  30  8
17  31  8
18  22  8
19  23  8
30  32  8
31  33  8
32  34  8
33  34  8
9  18  8
9  19  8

$$$$
