6890
  -OEChem-05101616132D

 27 28  0     0  0  0  0  0  0999 V2000
    5.9674    1.2025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -1.5637    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    0.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -0.7590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781    2.1530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6353    0.4582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9684    1.6159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3751    1.0836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819   -0.7590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709   -2.1530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.8610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.3790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1738    0.0441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0494   -0.0033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8674    1.9604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4707    2.7424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6888    2.3456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0968    0.8723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.0510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.5690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  9  2  0  0  0  0
  7 16  1  0  0  0  0
  8 12  1  0  0  0  0
  8 18  1  0  0  0  0
  9 13  1  0  0  0  0
  9 19  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 25  1  0  0  0  0
 12 13  2  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6890

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
168

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzAAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHAAQAAAADAjBHgQ+wPPJkACgAzRnRACCgCAxAiAI2aA4ZJgIIOLA0ZGEIAhgkADIyAcQgMAOgAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(1H-indol-3-yl)-N,N-dimethyl-methanamine

> <PUBCHEM_IUPAC_CAS_NAME>
1-(1H-indol-3-yl)-N,N-dimethylmethanamine

> <PUBCHEM_IUPAC_NAME>
1-(1H-indol-3-yl)-N,N-dimethylmethanamine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(1H-indol-3-yl)-N,N-dimethyl-methanamine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1H-indol-3-ylmethyl(dimethyl)amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H14N2/c1-13(2)8-9-7-12-11-6-4-3-5-10(9)11/h3-7,12H,8H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
OCDGBSUVYYVKQZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
1.8

> <PUBCHEM_EXACT_MASS>
174.115698

> <PUBCHEM_MOLECULAR_FORMULA>
C11H14N2

> <PUBCHEM_MOLECULAR_WEIGHT>
174.24226

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C)CC1=CNC2=CC=CC=C21

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C)CC1=CNC2=CC=CC=C21

> <PUBCHEM_CACTVS_TPSA>
19

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
174.115698

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
7

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  13  8
2  6  8
2  7  8
3  4  8
3  7  8
4  6  8
4  8  8
6  9  8
8  12  8
9  13  8

$$$$
