351795
  -OEChem-05050814402D

 20 21  0     0  0  0  0  0  0999 V2000
    4.6783   -1.1915    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9459    1.7809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    0.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -0.8868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -0.3868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    1.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.3868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    1.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819   -0.3868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709   -1.7809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.2332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9684    1.9881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3751    1.4558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.4232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.1968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1 14  1  0  0  0  0
  2 12  3  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  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 13  1  0  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  8 12  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 11  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  2  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
351795

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
203

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzAAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHAAQAAAADAjBHgQ8wPLJkACwBzRnRACCgCAxAiAI2aA4ZJgIoOLAkZGEIAhgkADIyA8QgMAOgAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_NIST_INCHI>
InChI=1/C10H8N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5H2

> <PUBCHEM_CACTVS_XLOGP>
1.6

> <PUBCHEM_EXACT_MASS>
156.068748

> <PUBCHEM_MOLECULAR_FORMULA>
C10H8N2

> <PUBCHEM_MOLECULAR_WEIGHT>
156.18392

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

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

> <PUBCHEM_CACTVS_TPSA>
39.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
156.068748

> <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_SUBSTANCE_ID>
5857

> <PUBCHEM_SUBSTANCE_VERSION>
5

> <PUBCHEM_EXT_DATASOURCE_NAME>
KEGG

> <PUBCHEM_EXT_DATASOURCE_REGID>
C02938

> <PUBCHEM_SUBSTANCE_COMMENT>
CAS: 771-51-7
ChEBI: 17566
3DMET: B00518
Is a reactant or product of enzyme EC 3.2.1.147
Is a reactant or product of enzyme EC 3.5.5.1
Is a reactant or product of enzyme EC 4.2.1.84
Is a reactant or product of enzyme EC 4.99.1.6

> <PUBCHEM_SUBSTANCE_SYNONYM>
(Indol-3-yl)acetonitrile
3-Indoleacetonitrile
771-51-7
C02938
Indol-3-ylacetonitrile
Indole-3-acetonitrile

> <PUBCHEM_GENERIC_REGISTRY_NAME>
771-51-7

> <PUBCHEM_XREF_EXT_ID>
C02938

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.genome.jp/kegg/kegg2.html

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.genome.jp/dbget-bin/www_bget?cpd+C02938

> <PUBCHEM_CID_ASSOCIATIONS>
351795  1

> <PUBCHEM_BONDANNOTATIONS>
1  5  8
1  6  8
10  11  8
3  4  8
3  5  8
3  7  8
4  6  8
5  9  8
7  10  8
9  11  8

$$$$