397
  -OEChem-01271016352D

 23 24  0     0  0  0  0  0  0999 V2000
    6.6353    0.2275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
    3.7321   -0.4897    0.0000 C   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
    3.7321   -1.4897    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
    5.2619   -0.9897    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
    5.9674    0.9718    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
    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 13  2  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2 17  1  0  0  0  0
  3 13  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  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  8  2  0  0  0  0
  6 10  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 11  1  0  0  0  0
  9 18  1  0  0  0  0
 10 12  1  0  0  0  0
 10 19  1  0  0  0  0
 11 12  2  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
397

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
205

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzIAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHgAQAAAADAjBngQ8wPLJkACoAzV3VACCgCAxAiAI2aE4ZJgIIPLAlZGEIAhgkADIyAccicCegAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_NIST_INCHI>
InChI=1S/C10H10N2O/c11-10(13)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H2,11,13)

> <PUBCHEM_NIST_INCHIKEY>
ZOAMBXDOGPRZLP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
0.8

> <PUBCHEM_EXACT_MASS>
174.079313

> <PUBCHEM_MOLECULAR_FORMULA>
C10H10N2O

> <PUBCHEM_MOLECULAR_WEIGHT>
174.1992

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

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

> <PUBCHEM_CACTVS_TPSA>
58.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
174.079313

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
2

> <PUBCHEM_SUBSTANCE_ID>
24697986

> <PUBCHEM_SUBSTANCE_VERSION>
6

> <PUBCHEM_EXT_DATASOURCE_NAME>
MMDB

> <PUBCHEM_EXT_DATASOURCE_REGID>
45706.5

> <PUBCHEM_MMDB_MOLECULE_NAME>
TSR

> <PUBCHEM_SUBSTANCE_COMMENT>
PDB Accession Code 2OIZ
Crystal Structure Of The Tryptamine-Derived (Indol-3- Acetamide)-Ttq Adduct Of Aromatic Amine Dehydrogenase
Oxidoreductase
Crystal Structure Of The Tryptamine-Derived (Indol-3- Acetamide)-Ttq Adduct Of Aromatic Amine Dehydrogenase Oxidoreductase, Tryptophan Tryptophyl Quinone, H-Tunneling Mol_id: 1; Molecule: Aromatic Amine Dehydrogenase, Small Subunit; Chain: D, H; Fragment: (Residues: 48-182); Ec: 1.4.99.4; Mol_id: 2; Molecule: Aromatic Amine Dehydrogenase, Large Subunit; Chain: A, B; Fragment: (Residues: 73-433); Ec: 1.4.99.4

> <PUBCHEM_SUBSTANCE_SYNONYM>
TSR

> <PUBCHEM_XREF_EXT_ID>
45706.5

> <PUBCHEM_NCBI_MMDB_ID>
45706

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.ncbi.nlm.nih.gov/Structure/MMDB/mmdb.shtml

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.ncbi.nlm.nih.gov/Structure/mmdb/mmdbsrv.cgi?uid=45706

> <PUBCHEM_CID_ASSOCIATIONS>
397  1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  12  8
11  12  8
2  6  8
2  8  8
4  5  8
4  6  8
4  9  8
5  8  8
6  10  8
9  11  8

$$$$