69115304
  -OEChem-04272400422D

 69 70  0     1  0  0  0  0  0999 V2000
    0.8660    6.3457    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.8457    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.3660    7.2117    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.7320    6.8457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3660    5.4797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9445    1.5398    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.9445    8.8842    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.9445    3.1493    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.9445   10.4936    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.5281    2.3446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5281    9.6889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9982    2.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9982   10.1889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7545    3.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7545   11.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9982    1.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9982    9.1889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6371    4.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6371   11.4452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5281    2.3446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5281    9.6889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1322    3.3446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1322   10.6889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6517    4.7304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6517   12.0747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1322    1.3446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1322    8.6889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2551    0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2551    7.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2662    2.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2662   10.1889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2662    1.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2662    9.1889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0253    3.1780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3508    3.9056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0253   10.5223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3508   11.2499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2271    4.2915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4465    4.6909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0471    3.9103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2271   11.6358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4465   12.0352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0471   11.2546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5281    1.7246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1481    2.3446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5281    2.9646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5281    9.0689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1481    9.6889    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5281   10.3089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1322    3.9646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1322   11.3089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2684    4.7941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5880    5.3471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0350    4.6666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2684   12.1385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5880   12.6914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0350   12.0110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1322    0.7246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1322    8.0689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6658    0.3967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4477    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8445    0.7819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6658    7.7410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4477    7.3443    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8445    8.1263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7293    3.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7293   10.4989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7293    1.5346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7293    8.8789    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
  6 10  2  0  0  0  0
  6 16  1  0  0  0  0
  6 28  1  0  0  0  0
  7 11  2  0  0  0  0
  7 17  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 14  1  0  0  0  0
  8 18  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 15  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 16  1  0  0  0  0
 12 22  2  0  0  0  0
 13 17  1  0  0  0  0
 13 23  2  0  0  0  0
 14 24  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 25  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 26  2  0  0  0  0
 17 27  2  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 30  1  0  0  0  0
 22 50  1  0  0  0  0
 23 31  1  0  0  0  0
 23 51  1  0  0  0  0
 24 52  1  0  0  0  0
 24 53  1  0  0  0  0
 24 54  1  0  0  0  0
 25 55  1  0  0  0  0
 25 56  1  0  0  0  0
 25 57  1  0  0  0  0
 26 32  1  0  0  0  0
 26 58  1  0  0  0  0
 27 33  1  0  0  0  0
 27 59  1  0  0  0  0
 28 60  1  0  0  0  0
 28 61  1  0  0  0  0
 28 62  1  0  0  0  0
 29 63  1  0  0  0  0
 29 64  1  0  0  0  0
 29 65  1  0  0  0  0
 30 32  2  0  0  0  0
 30 66  1  0  0  0  0
 31 33  2  0  0  0  0
 31 67  1  0  0  0  0
 32 68  1  0  0  0  0
 33 69  1  0  0  0  0
M  CHG  4   2  -1   3  -1   6   1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
69115304

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
329

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7OABAAAAAAAAAAAAAAAAAAQIAAAAwYAAAAAAAAEABQAAAHAAAAAAADgiBGAQywIMAAACgAyRiRDCCAAAhAgAIiAA4ZIgIICLAkZGEIAhggABIyAcQgMAPgAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-ethyl-1,2,3-trimethyl-indol-1-ium;sulfate

> <PUBCHEM_IUPAC_CAS_NAME>
3-ethyl-1,2,3-trimethylindol-1-ium;sulfate

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-ethyl-1,2,3-trimethylindol-1-ium;sulfate

> <PUBCHEM_IUPAC_NAME>
3-ethyl-1,2,3-trimethylindol-1-ium;sulfate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-ethyl-1,2,3-trimethyl-indol-1-ium;sulfate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-ethyl-1,2,3-trimethyl-indol-1-ium;sulfate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/2C13H18N.H2O4S/c2*1-5-13(3)10(2)14(4)12-9-7-6-8-11(12)13;1-5(2,3)4/h2*6-9H,5H2,1-4H3;(H2,1,2,3,4)/q2*+1;/p-2

> <PUBCHEM_IUPAC_INCHIKEY>
KONOINJBZRRODZ-UHFFFAOYSA-L

> <PUBCHEM_EXACT_MASS>
472.23957881

> <PUBCHEM_MOLECULAR_FORMULA>
C26H36N2O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
472.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1(C(=[N+](C2=CC=CC=C21)C)C)C.CCC1(C(=[N+](C2=CC=CC=C21)C)C)C.[O-]S(=O)(=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1(C(=[N+](C2=CC=CC=C21)C)C)C.CCC1(C(=[N+](C2=CC=CC=C21)C)C)C.[O-]S(=O)(=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
94.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
472.23957881

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
3

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  16  8
12  22  8
13  17  8
13  23  8
16  26  8
17  27  8
22  30  8
23  31  8
26  32  8
27  33  8
30  32  8
31  33  8
8  18  3
9  19  3

$$$$