384622
  -OEChem-06192423152D

 30 31  0     0  0  0  0  0  0999 V2000
    7.9244    0.8304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -2.3483    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781    1.3684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5243    2.9376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    0.2117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    0.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -1.5436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2566    1.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5673    2.5252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5458    2.7314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9684    0.8314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3751    0.2990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9880   -0.2017    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5812    0.3306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819   -1.5436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709   -2.9376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0764    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.1636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8640    1.8299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.7336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.3536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5467    3.1448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9534    2.6125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  2 23  1  0  0  0  0
  3  9  1  0  0  0  0
  3 15  1  0  0  0  0
  3 26  1  0  0  0  0
  4 17  3  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  2  0  0  0  0
  6  9  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  2  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 13  1  0  0  0  0
 11 24  1  0  0  0  0
 12 14  1  0  0  0  0
 12 25  1  0  0  0  0
 13 14  2  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
384622

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
320

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzIAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHgAQAAAADAjBngQ8wPLJkAC4BzV3VACCgCAxAiAI2aE4ZJgIoOLAkZGEIAhglgDIyAcQgMAOgAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-cyano-N-[2-(1H-indol-3-yl)ethyl]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-cyano-N-[2-(1H-indol-3-yl)ethyl]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-cyano-<I>N</I>-[2-(1<I>H</I>-indol-3-yl)ethyl]acetamide

> <PUBCHEM_IUPAC_NAME>
2-cyano-N-[2-(1H-indol-3-yl)ethyl]acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-cyano-N-[2-(1H-indol-3-yl)ethyl]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-cyano-N-[2-(1H-indol-3-yl)ethyl]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H13N3O/c14-7-5-13(17)15-8-6-10-9-16-12-4-2-1-3-11(10)12/h1-4,9,16H,5-6,8H2,(H,15,17)

> <PUBCHEM_IUPAC_INCHIKEY>
JKKUAODPKMDWHF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
1.7

> <PUBCHEM_EXACT_MASS>
227.105862047

> <PUBCHEM_MOLECULAR_FORMULA>
C13H13N3O

> <PUBCHEM_MOLECULAR_WEIGHT>
227.26

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C(=CN2)CCNC(=O)CC#N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C(=CN2)CCNC(=O)CC#N

> <PUBCHEM_CACTVS_TPSA>
68.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
227.105862047

> <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  13  8
12  14  8
13  14  8
2  10  8
2  8  8
5  10  8
5  7  8
7  11  8
7  8  8
8  12  8

$$$$
