1150
  -OEChem-05302104132D

 24 25  0     0  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
    3.7320   -0.4897    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   -1.4897    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
    5.9674    0.9718    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
    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
    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
    5.8819   -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
    5.9880    0.3521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5812    0.8844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6303    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
    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  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1 16  1  0  0  0  0
  2  8  1  0  0  0  0
  2 23  1  0  0  0  0
  2 24  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  2  0  0  0  0
  4  6  1  0  0  0  0
  4  9  2  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 10  2  0  0  0  0
  7 15  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 11  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  2  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1150

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
147

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzAAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHAAQAAAADAjBHgQ8wPLJkACgAzRnRACCgCAxAiAI2aA4ZJgIIOLAkZGEIAhgkADIyAcQgMAOgAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
2-(1H-indol-3-yl)ethanamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(1<I>H</I>-indol-3-yl)ethanamine

> <PUBCHEM_IUPAC_NAME>
2-(1H-indol-3-yl)ethanamine

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(1H-indol-3-yl)ethylamine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2

> <PUBCHEM_IUPAC_INCHIKEY>
APJYDQYYACXCRM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
1.6

> <PUBCHEM_EXACT_MASS>
160.100048391

> <PUBCHEM_MOLECULAR_FORMULA>
C10H12N2

> <PUBCHEM_MOLECULAR_WEIGHT>
160.22

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

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

> <PUBCHEM_CACTVS_TPSA>
41.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
160.100048391

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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  7  8
10  12  8
11  12  8
3  4  8
3  7  8
4  6  8
4  9  8
6  10  8
9  11  8

$$$$
