803
  -OEChem-10210915402D

 24 25  0     0  0  0  0  0  0999 V2000
    6.6353    0.0604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2566    1.9615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6103    2.4996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -1.9615    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.3520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -0.6567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -1.6567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    0.5985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -1.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    0.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781    1.7553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9684    1.2182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3751    0.6859    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819   -1.1567    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709   -2.5508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.4633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.7767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.3467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.9667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4492    2.5508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 15  1  0  0  0  0
  2 24  1  0  0  0  0
  3 15  2  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  8 14  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 12  1  0  0  0  0
 10 20  1  0  0  0  0
 11 13  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  2  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
803

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
277

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHgAQCAAADAzBngQ8yPLJkgCoA7T3TAKCgCAxAiAI2aF4ZJgIIPLAlZGEYAhkkADIyAec2fKegAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(1H-indol-3-yl)-2-oxo-propanoic acid

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

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(1H-indol-3-yl)-2-oxo-propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(1H-indol-3-yl)-2-keto-propionic acid

> <PUBCHEM_NIST_INCHI>
InChI=1S/C11H9NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H,14,15)

> <PUBCHEM_NIST_INCHIKEY>
RSTKLPZEZYGQPY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
1.3

> <PUBCHEM_EXACT_MASS>
203.058243

> <PUBCHEM_MOLECULAR_FORMULA>
C11H9NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
203.19406

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

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

> <PUBCHEM_CACTVS_TPSA>
70.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
203.058243

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
4

> <PUBCHEM_SUBSTANCE_ID>
11109879

> <PUBCHEM_SUBSTANCE_VERSION>
6

> <PUBCHEM_EXT_DATASOURCE_NAME>
MMDB

> <PUBCHEM_EXT_DATASOURCE_REGID>
38473.5

> <PUBCHEM_MMDB_MOLECULE_NAME>
3IO

> <PUBCHEM_SUBSTANCE_COMMENT>
PDB Accession Code 1XET
Crystal Structure Of Stilbene Synthase From Pinus Sylvestris, Complexed With Methylmalonyl Coa
Transferase
Crystal Structure Of Stilbene Synthase From Pinus Sylvestris, Complexed With Methylmalonyl Coa Transferase Mol_id: 1; Molecule: Dihydropinosylvin Synthase; Chain: A, B, C, D; Synonym: Stilbene Synthase, Sts, Pinosylvin-Forming Stilbene Synthase; Ec: 2.3.1.-; Engineered: Yes

> <PUBCHEM_SUBSTANCE_SYNONYM>
3IO

> <PUBCHEM_XREF_EXT_ID>
38473.5

> <PUBCHEM_NCBI_MMDB_ID>
38473

> <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=38473

> <PUBCHEM_CID_ASSOCIATIONS>
803  1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  12  8
11  13  8
12  13  8
4  7  8
4  9  8
5  6  8
5  9  8
6  10  8
6  7  8
7  11  8

$$$$