3083591
  -OEChem-04282423172D

 34 35  0     0  0  0  0  0  0999 V2000
    2.0000   -0.2342    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.1441    1.6778    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.5443   -2.0390    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8335    0.7272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8550    0.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4548    2.6283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0946    1.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1936    1.9884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -0.4295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.7342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279   -1.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.7342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8540    0.1076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4473    0.6399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8344    1.1407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2411    0.6084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0441    2.4357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6474    3.2176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8655    2.8209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9020    0.7778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6840    1.1745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2873    1.9564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3862    2.5778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6043    2.1810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.3991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7479   -1.2342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7369   -2.6283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.3858    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.8542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.0442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 31  1  0  0  0  0
  4  5  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  9  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 30  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 32  1  0  0  0  0
 14 16  2  0  0  0  0
 14 33  1  0  0  0  0
 15 16  1  0  0  0  0
 16 34  1  0  0  0  0
M  CHG  2   1  -1   2   1
M  END
> <PUBCHEM_COMPOUND_CID>
3083591

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
237

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzIAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHgAQAAAADAzBngQ+xvPJkACgAzRnRACCgCAxIiAI2aA+bJgIJuLAkZOEMAhk0BHIyAew0PIOgEABAAACAAAAgAIAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[2-(trimethylammonio)ethyl]-1H-indol-5-olate

> <PUBCHEM_IUPAC_CAS_NAME>
3-[2-(trimethylammonio)ethyl]-1H-indol-5-olate

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[2-(trimethylazaniumyl)ethyl]-1<I>H</I>-indol-5-olate

> <PUBCHEM_IUPAC_NAME>
3-[2-(trimethylazaniumyl)ethyl]-1H-indol-5-olate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[2-(trimethylazaniumyl)ethyl]-1H-indol-5-olate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[2-(trimethylammonio)ethyl]-1H-indol-5-olate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H18N2O/c1-15(2,3)7-6-10-9-14-13-5-4-11(16)8-12(10)13/h4-5,8-9,14H,6-7H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
HIYGARYIJIZXGW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
1.9

> <PUBCHEM_EXACT_MASS>
218.141913202

> <PUBCHEM_MOLECULAR_FORMULA>
C13H18N2O

> <PUBCHEM_MOLECULAR_WEIGHT>
218.29

> <PUBCHEM_OPENEYE_CAN_SMILES>
C[N+](C)(C)CCC1=CNC2=C1C=C(C=C2)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[N+](C)(C)CCC1=CNC2=C1C=C(C=C2)[O-]

> <PUBCHEM_CACTVS_TPSA>
38.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
218.141913202

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
10  12  8
10  13  8
12  14  8
13  15  8
14  16  8
15  16  8
3  11  8
3  12  8
9  10  8
9  11  8

$$$$
