6089
  -OEChem-05082415082D

 30 31  0     0  0  0  0  0  0999 V2000
    6.2781    1.7809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -1.9358    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    0.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    0.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -1.1311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.1311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2566    1.9871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6103    2.5252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9684    1.2438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3751    0.7115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9880    0.2107    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5812    0.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819   -1.1311    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709   -2.5252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.4889    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.7511    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3845    1.3804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8633    2.1150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1288    2.5938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0717    2.9392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    2.9866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1488    2.1111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.3211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.9411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 20  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  2  0  0  0  0
  8 19  1  0  0  0  0
  9 13  1  0  0  0  0
  9 21  1  0  0  0  0
 10 14  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 14  2  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6089

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
179

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzAAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHAAQAAAADAjBHgQ+wPPJkACgAzRnRACCgCAxAiAI2aA4ZJgIIOLAkZGEIAhgkADIyAcQgMAOgAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(1H-indol-3-yl)ethyl-dimethyl-amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H16N2/c1-14(2)8-7-10-9-13-12-6-4-3-5-11(10)12/h3-6,9,13H,7-8H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
DMULVCHRPCFFGV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2.5

> <PUBCHEM_EXACT_MASS>
188.131348519

> <PUBCHEM_MOLECULAR_FORMULA>
C12H16N2

> <PUBCHEM_MOLECULAR_WEIGHT>
188.27

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C)CCC1=CNC2=CC=CC=C21

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C)CCC1=CNC2=CC=CC=C21

> <PUBCHEM_CACTVS_TPSA>
19

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
188.131348519

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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  14  8
13  14  8
2  7  8
2  8  8
4  6  8
4  8  8
6  7  8
6  9  8
7  10  8
9  13  8

$$$$