6912924
  -OEChem-05132419422D

 62 65  0     0  0  0  0  0  0999 V2000
    4.6783    1.1536    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.3568   -1.5476    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    2.7630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7506   -0.7428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    1.9583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -0.6398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9598   -1.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0938   -2.2146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4883    3.3494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3709    3.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7284   -0.5332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8534    0.2519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    1.9583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    0.2263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    0.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3783   -1.7538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.9583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8258   -2.2146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    1.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.9583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0938   -3.2146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8258   -3.2146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9598   -3.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211   -0.5412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0676   -2.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8519    2.8472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9905    3.7130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1248    3.8516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9609    3.9052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1803    4.3046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7809    3.5241    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8583   -1.1394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3346   -0.4033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5984    0.0730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4701    0.1881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9172    0.8686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2367    0.3156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5719    2.4952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6419    0.2263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3715   -0.2848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5359    0.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3577   -1.1341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7644   -1.6664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.5783    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3628   -1.9046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3819    1.0923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.3383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5568   -3.5246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.7683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3628   -3.5246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.1483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9598   -4.3346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8596   -0.1272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9070   -1.0027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7826   -0.9553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4783   -2.5117    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8750   -3.2936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6569   -2.8969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1  9  1  0  0  0  0
  1 17  1  0  0  0  0
  2  6  1  0  0  0  0
  2 10  1  0  0  0  0
  2 18  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  2  0  0  0  0
  7  9  1  0  0  0  0
  7 19  2  0  0  0  0
  8 10  1  0  0  0  0
  8 20  2  0  0  0  0
  9 22  2  0  0  0  0
 10 23  2  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 21  2  0  0  0  0
 15 42  1  0  0  0  0
 16 21  1  0  0  0  0
 16 43  1  0  0  0  0
 17 28  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 29  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 24  1  0  0  0  0
 19 48  1  0  0  0  0
 20 25  1  0  0  0  0
 20 49  1  0  0  0  0
 21 50  1  0  0  0  0
 22 26  1  0  0  0  0
 22 51  1  0  0  0  0
 23 27  1  0  0  0  0
 23 52  1  0  0  0  0
 24 26  2  0  0  0  0
 24 53  1  0  0  0  0
 25 27  2  0  0  0  0
 25 54  1  0  0  0  0
 26 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
M  CHG  1   1   1
M  END
> <PUBCHEM_COMPOUND_CID>
6912924

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
650

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7AAAAAAAAAAAAAAAAAAAAAWIAAAAwYAAAAAAAAFgBQAAAHAAAAAAADgjBGAQywIMAAACgAyRiRACCAAAhAgAIiAA4ZJgIICLAkZGEIAhggADIyAcQgMAPgAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-ethyl-2-[(Z,3E)-3-(1-ethyl-3,3-dimethyl-indolin-2-ylidene)prop-1-enyl]-3,3-dimethyl-indol-1-ium

> <PUBCHEM_IUPAC_CAS_NAME>
(2E)-1-ethyl-2-[(Z)-3-(1-ethyl-3,3-dimethyl-2-indol-1-iumyl)prop-2-enylidene]-3,3-dimethylindole

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>E</I>)-1-ethyl-2-[(<I>Z</I>)-3-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole

> <PUBCHEM_IUPAC_NAME>
(2E)-1-ethyl-2-[(Z)-3-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2E)-1-ethyl-2-[(Z)-3-(1-ethyl-3,3-dimethyl-indol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethyl-indole

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-ethyl-2-[(Z,3E)-3-(1-ethyl-3,3-dimethyl-indolin-2-ylidene)prop-1-enyl]-3,3-dimethyl-indol-1-ium

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

> <PUBCHEM_IUPAC_INCHIKEY>
PUIDNHIQNRMZGS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6.3

> <PUBCHEM_EXACT_MASS>
385.264374061

> <PUBCHEM_MOLECULAR_FORMULA>
C27H33N2+

> <PUBCHEM_MOLECULAR_WEIGHT>
385.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN1C2=CC=CC=C2C(C1=CC=CC3=[N+](C4=CC=CC=C4C3(C)C)CC)(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN\1C2=CC=CC=C2C(/C1=C\C=C/C3=[N+](C4=CC=CC=C4C3(C)C)CC)(C)C

> <PUBCHEM_CACTVS_TPSA>
6.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
385.264374061

> <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>
2

> <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>
10  23  8
19  24  8
20  25  8
22  26  8
23  27  8
24  26  8
25  27  8
7  19  8
7  9  8
8  10  8
8  20  8
9  22  8

$$$$