21180
  -OEChem-04242402442D

 34 35  0     0  0  0  0  0  0999 V2000
    2.8660   -0.1311    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103   -1.9358    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0102    1.7809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103   -0.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7210    0.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6995    0.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9939   -1.1311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.1311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.1311    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
    8.9887    1.9871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3423    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
    6.7004    1.2438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1072    0.7115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7201    0.2107    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3133    0.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6139   -1.1311    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6029   -2.5252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.4889    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.7511    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.9411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1165    1.3804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5953    2.1150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8608    2.5938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8038    2.9392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9282    2.9866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8808    2.1111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.0942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.9411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.1680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 16  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 22  1  0  0  0  0
  3  7  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  2  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 11  1  0  0  0  0
  9 21  1  0  0  0  0
 10 12  2  0  0  0  0
 10 23  1  0  0  0  0
 11 13  2  0  0  0  0
 11 24  1  0  0  0  0
 12 13  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21180

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
220

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzAABAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHAQQAAAADAjBXgS+wfPJkAigAzRnRACCgCAxCjAI2bg4ZJgIIOLgkZGEIAhgkADIyAcQgMAOgAQAgAACAAAACAEAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N,N-dimethyl-2-(5-methylsulfanyl-1H-indol-3-yl)ethanamine

> <PUBCHEM_IUPAC_CAS_NAME>
N,N-dimethyl-2-[5-(methylthio)-1H-indol-3-yl]ethanamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>,<I>N</I>-dimethyl-2-(5-methylsulfanyl-1<I>H</I>-indol-3-yl)ethanamine

> <PUBCHEM_IUPAC_NAME>
N,N-dimethyl-2-(5-methylsulfanyl-1H-indol-3-yl)ethanamine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N,N-dimethyl-2-(5-methylsulfanyl-1H-indol-3-yl)ethanamine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
dimethyl-[2-[5-(methylthio)-1H-indol-3-yl]ethyl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H18N2S/c1-15(2)7-6-10-9-14-13-5-4-11(16-3)8-12(10)13/h4-5,8-9,14H,6-7H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
YOGJZQGRTVMCPY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2.1

> <PUBCHEM_EXACT_MASS>
234.11906976

> <PUBCHEM_MOLECULAR_FORMULA>
C13H18N2S

> <PUBCHEM_MOLECULAR_WEIGHT>
234.36

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C)CCC1=CNC2=C1C=C(C=C2)SC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C)CCC1=CNC2=C1C=C(C=C2)SC

> <PUBCHEM_CACTVS_TPSA>
44.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
234.11906976

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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  12  8
11  13  8
12  13  8
2  8  8
2  9  8
4  6  8
4  9  8
6  10  8
6  8  8
8  11  8

$$$$