1826
  -OEChem-01170811352D

 23 24  0     0  0  0  0  0  0999 V2000
    2.5369    0.1771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6811    2.0891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0382    0.3943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0812   -1.6276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0812   -0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6648   -0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3919    0.9324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3704    1.1386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2848   -0.8229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3713    1.5520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7781    1.0197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2738   -2.2170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.7971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.4429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.6329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2877    2.2170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 22  1  0  0  0  0
  2 14  1  0  0  0  0
  2 23  1  0  0  0  0
  3 14  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 15  1  0  0  0  0
  9 14  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 13  2  0  0  0  0
 11 20  1  0  0  0  0
 12 13  1  0  0  0  0
 13 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
1826

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
231

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHgAQCAAADAzBngQ8zvLJkgCoAzT3TACCgCAxIiAI2aE+bJgIJvLClZOEcAhk0BHI2Ae82fOegEABAAACAAAAgAIAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(5-hydroxy-1H-indol-3-yl)acetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-(5-hydroxy-1H-indol-3-yl)acetic acid

> <PUBCHEM_IUPAC_NAME>
2-(5-hydroxy-1H-indol-3-yl)acetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(5-hydroxy-1H-indol-3-yl)ethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(5-hydroxy-1H-indol-3-yl)acetic acid

> <PUBCHEM_NIST_INCHI>
InChI=1/C10H9NO3/c12-7-1-2-9-8(4-7)6(5-11-9)3-10(13)14/h1-2,4-5,11-12H,3H2,(H,13,14)/f/h13H

> <PUBCHEM_CACTVS_XLOGP>
1.1

> <PUBCHEM_EXACT_MASS>
191.058243

> <PUBCHEM_MOLECULAR_FORMULA>
C10H9NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
191.18336

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC2=C(C=C1O)C(=CN2)CC(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC2=C(C=C1O)C(=CN2)CC(=O)O

> <PUBCHEM_CACTVS_TPSA>
73.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
191.058243

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
8

> <PUBCHEM_SUBSTANCE_ID>
24278130

> <PUBCHEM_SUBSTANCE_VERSION>
1

> <PUBCHEM_EXT_DATASOURCE_NAME>
Sigma-Aldrich

> <PUBCHEM_EXT_DATASOURCE_REGID>
H8876_SIGMA

> <PUBCHEM_SUBSTANCE_SYNONYM>
5-HIAA
5-Hydroxyindole-3-acetic acid
H8876_SIGMA

> <PUBCHEM_XREF_EXT_ID>
H8876_SIGMA

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.sigmaaldrich.com

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.sigmaaldrich.com/catalog/search/ProductDetail/SIGMA/H8876

> <PUBCHEM_CID_ASSOCIATIONS>
1826  1

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

$$$$