5316905
  -OEChem-04232422302D

 31 32  0     0  0  0  0  0  0999 V2000
    6.5888    2.6283    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.2781    1.6778    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.6783   -2.0390    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    0.7272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    0.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.4295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2286    1.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3276    1.9884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -1.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9880    0.1076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5812    0.6399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9684    1.1407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3751    0.6084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0360    0.7778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8179    1.1745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4212    1.9564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5202    2.5778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7383    2.1810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.3991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819   -1.2342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709   -2.6283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.3858    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.8542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.4242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.0442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 27  1  0  0  0  0
  4  5  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  2  0  0  0  0
  7 10  1  0  0  0  0
  7 12  2  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 13  2  0  0  0  0
 11 26  1  0  0  0  0
 12 14  1  0  0  0  0
 12 28  1  0  0  0  0
 13 15  1  0  0  0  0
 13 29  1  0  0  0  0
 14 15  2  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
M  CHG  2   1  -1   2   1
M  END
> <PUBCHEM_COMPOUND_CID>
5316905

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
218

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzIAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHAAUAAAADAjBHgQ+wPPZkACgAzRnRACCgCAxAiAo2aA4ZJgIIOLAkZGEIAhgkADIyAcQgMAOgAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(1H-indol-3-yl)-N,N-dimethyl-ethanamine oxide

> <PUBCHEM_IUPAC_CAS_NAME>
2-(1H-indol-3-yl)-N,N-dimethylethanamine oxide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(1<I>H</I>-indol-3-yl)-<I>N</I>,<I>N</I>-dimethylethanamine oxide

> <PUBCHEM_IUPAC_NAME>
2-(1H-indol-3-yl)-N,N-dimethylethanamine oxide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(1H-indol-3-yl)-N,N-dimethyl-ethanamine oxide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(1H-indol-3-yl)-N,N-dimethyl-ethanamine oxide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H16N2O/c1-14(2,15)8-7-10-9-13-12-6-4-3-5-11(10)12/h3-6,9,13H,7-8H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
FSRSWKRQDYWUFG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2

> <PUBCHEM_EXACT_MASS>
204.126263138

> <PUBCHEM_MOLECULAR_FORMULA>
C12H16N2O

> <PUBCHEM_MOLECULAR_WEIGHT>
204.27

> <PUBCHEM_OPENEYE_CAN_SMILES>
C[N+](C)(CCC1=CNC2=CC=CC=C21)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[N+](C)(CCC1=CNC2=CC=CC=C21)[O-]

> <PUBCHEM_CACTVS_TPSA>
33.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
204.126263138

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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  13  8
12  14  8
13  15  8
14  15  8
3  10  8
3  11  8
6  11  8
6  7  8
7  10  8
7  12  8

$$$$