33561
  -OEChem-05042413492D

 39 40  0     0  0  0  0  0  0999 V2000
    6.2781    1.3056    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -2.4111    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    0.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    0.3551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -1.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2566    1.5118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6103    2.0499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -1.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5673    2.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9209    3.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9684    0.7685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3751    0.2362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9880   -0.2646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5812    0.2677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2772    0.8922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8704    1.4245    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0633    2.3419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2277    1.5620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709   -3.0004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -2.2264    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8819   -1.6064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -0.9864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.2264    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1566    2.2697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7599    3.0517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9780    2.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5102    2.8078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1135    3.5898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3316    3.1930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.7964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.4164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 26  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 15  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 16  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 17  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 17  2  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
33561

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
225

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzAAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHAAQAAAADAjBHgQywPPJkACgAyRiRACCgCAhAiAImSA4ZJgIIOLAkZGEIAhgkADIyAcQgMAOgAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
N,N-diethyl-2-(2-methyl-1H-indol-3-yl)ethanamine

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

> <PUBCHEM_IUPAC_NAME>
N,N-diethyl-2-(2-methyl-1H-indol-3-yl)ethanamine

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
diethyl-[2-(2-methyl-1H-indol-3-yl)ethyl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H22N2/c1-4-17(5-2)11-10-13-12(3)16-15-9-7-6-8-14(13)15/h6-9,16H,4-5,10-11H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
VVUATPWGKMGHGM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
230.178298710

> <PUBCHEM_MOLECULAR_FORMULA>
C15H22N2

> <PUBCHEM_MOLECULAR_WEIGHT>
230.35

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN(CC)CCC1=C(NC2=CC=CC=C21)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN(CC)CCC1=C(NC2=CC=CC=C21)C

> <PUBCHEM_CACTVS_TPSA>
19

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
230.178298710

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
11  16  8
13  17  8
16  17  8
2  7  8
2  8  8
4  6  8
4  7  8
6  11  8
6  8  8
8  13  8

$$$$