69867
  -OEChem-05302104182D

 19 20  0     0  0  0  0  0  0999 V2000
    5.9674    1.3831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211    1.9212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -1.3831    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.2264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -0.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    1.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709   -1.9724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819   -0.5784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.1984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.2316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.3884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1600    1.9724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 19  1  0  0  0  0
  2 12  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6  7  2  0  0  0  0
  6 12  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  2  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69867

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
193

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYByMAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHgAQCAAADAjBngQ8yPLJkgCoAzT3TACCgCA1AiAI2aE4bNgIJvrAlZGEcYhm0AHI2ce8yOCOgAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1H-indole-3-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
1H-indole-3-carboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
1<I>H</I>-indole-3-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
1H-indole-3-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1H-indole-3-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1H-indole-3-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12)

> <PUBCHEM_IUPAC_INCHIKEY>
KMAKOBLIOCQGJP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2

> <PUBCHEM_EXACT_MASS>
161.047678466

> <PUBCHEM_MOLECULAR_FORMULA>
C9H7NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
161.16

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

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

> <PUBCHEM_CACTVS_TPSA>
53.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
161.047678466

> <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_COORDINATE_TYPE>
1
5
255

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

$$$$
