47747
  -OEChem-05122420052D

 33 34  0     0  0  0  0  0  0999 V2000
    4.6783   -1.6329    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781    2.0838    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    0.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.3281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.3282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    1.1333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -0.8281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.8282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.8282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2566    2.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6103    2.8282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9684    1.5468    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3751    1.0145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9880    0.5137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5812    1.0460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819   -0.8281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709   -2.2222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.7919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.6382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.0181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -2.8282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.4482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -2.8282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3845    1.6834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8633    2.4179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1288    2.8967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0717    3.2422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    3.2896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1488    2.4141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  1 21  1  0  0  0  0
  2  7  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  2  0  0  0  0
  4  7  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 10  2  0  0  0  0
  6  9  2  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 10 22  1  0  0  0  0
 11 12  2  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
47747

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
203

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzAAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHAAQAAAADAjBHgQ+wPPJkACgAzRnRACCgCAxACAI2aAoRJgIIOLAkZGEIAhggADIyAcQgMAOgAACAAACAAAAAAQAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N,N-dimethyl-2-(7-methyl-1H-indol-3-yl)ethanamine

> <PUBCHEM_IUPAC_CAS_NAME>
N,N-dimethyl-2-(7-methyl-1H-indol-3-yl)ethanamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>,<I>N</I>-dimethyl-2-(7-methyl-1<I>H</I>-indol-3-yl)ethanamine

> <PUBCHEM_IUPAC_NAME>
N,N-dimethyl-2-(7-methyl-1H-indol-3-yl)ethanamine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N,N-dimethyl-2-(7-methyl-1H-indol-3-yl)ethanamine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
dimethyl-[2-(7-methyl-1H-indol-3-yl)ethyl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H18N2/c1-10-5-4-6-12-11(7-8-15(2)3)9-14-13(10)12/h4-6,9,14H,7-8H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
PQSFTUCFMWBITK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
202.146998583

> <PUBCHEM_MOLECULAR_FORMULA>
C13H18N2

> <PUBCHEM_MOLECULAR_WEIGHT>
202.30

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C2C(=CC=C1)C(=CN2)CCN(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C2C(=CC=C1)C(=CN2)CCN(C)C

> <PUBCHEM_CACTVS_TPSA>
19

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
202.146998583

> <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>
1  6  8
1  8  8
10  12  8
11  12  8
3  5  8
3  8  8
5  10  8
5  6  8
6  9  8
9  11  8

$$$$