802
 OpenBabel05082101102D

 22 23  0  0  0  0  0  0  0  0999 V2000
    6.2781    2.0891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6353    0.3943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -1.6276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    0.9324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    1.1386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9684    1.5520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3751    1.0197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819   -0.8229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709   -2.2170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.7971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.4429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.0129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.6329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8848    2.2170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 22  1  0  0  0  0
  2 13  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 17  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  2  0  0  0  0
  5  8  1  0  0  0  0
  6 10  2  0  0  0  0
  7 16  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  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_CID>
802

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
205

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHgAQCAAADAjBngQ8yPLJkgCoAzT3TACCgCAxAiAI2aE4ZJgIIPLAlZGEYAhk0AHIyAe82eOegAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

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

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

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-(1<I>H</I>-indol-3-yl)acetic acid

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

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

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

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)

>  <PUBCHEM_IUPAC_INCHIKEY>
SEOVTRFCIGRIMH-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
1.4

>  <PUBCHEM_EXACT_MASS>
175.063329

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H9NO2

>  <PUBCHEM_MOLECULAR_WEIGHT>
175.18

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

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

>  <PUBCHEM_CACTVS_TPSA>
53.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
175.063329

>  <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>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
10  12  8
11  12  8
3  6  8
3  7  8
4  5  8
4  6  8
4  9  8
5  7  8
6  10  8
9  11  8

$$$$
