28806639
  -OEChem-05082402212D

 30 31  0     1  0  0  0  0  0999 V2000
    4.6783   -1.7944    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781    1.9223    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    0.7656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.4897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    0.9718    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7320   -1.4897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -0.9897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6353    0.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.9897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9684    1.3852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3751    0.8529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5534    1.4332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819   -0.9897    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709   -2.3838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1738   -0.1866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0494   -0.2340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0968    0.6415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.6097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.1797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.7997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    1.0103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.6303    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    1.0103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8848    2.0502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8640    2.3838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  1 19  1  0  0  0  0
  6  2  1  1  0  0  0
  2 29  1  0  0  0  0
  2 30  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  2  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6 10  1  0  0  0  0
  6 17  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 14  1  0  0  0  0
  9 18  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 13  1  0  0  0  0
 11 23  1  0  0  0  0
 12 13  2  0  0  0  0
 12 24  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
M  END
> <PUBCHEM_COMPOUND_CID>
28806639

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
193

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzAAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHAAQAAAADCjBHgQ+wPLJkACgAzRnRACCgCAxAiAI2aA4ZJgIIOLAkZGEIAhgkADIyAcQgMAOgAAAQAASAAAAAACAACQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-1-(4-methyl-1H-indol-3-yl)propan-2-amine

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-1-(4-methyl-1H-indol-3-yl)-2-propanamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-1-(4-methyl-1<I>H</I>-indol-3-yl)propan-2-amine

> <PUBCHEM_IUPAC_NAME>
(2S)-1-(4-methyl-1H-indol-3-yl)propan-2-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-1-(4-methyl-1H-indol-3-yl)propan-2-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(1S)-1-methyl-2-(4-methyl-1H-indol-3-yl)ethyl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H16N2/c1-8-4-3-5-11-12(8)10(7-14-11)6-9(2)13/h3-5,7,9,14H,6,13H2,1-2H3/t9-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
KEOYEGHPRBDSKD-VIFPVBQESA-N

> <PUBCHEM_XLOGP3_AA>
2.2

> <PUBCHEM_EXACT_MASS>
188.131348519

> <PUBCHEM_MOLECULAR_FORMULA>
C12H16N2

> <PUBCHEM_MOLECULAR_WEIGHT>
188.27

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C2C(=CC=C1)NC=C2CC(C)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C2C(=CC=C1)NC=C2C[C@H](C)N

> <PUBCHEM_CACTVS_TPSA>
41.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
188.131348519

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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  7  8
1  9  8
11  13  8
12  13  8
6  2  5
3  5  8
3  9  8
5  7  8
5  8  8
7  11  8
8  12  8

$$$$