100413
  -OEChem-05042401272D

 22 23  0     0  0  0  0  0  0999 V2000
    2.8660    1.1771    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    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   -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 10  1  0  0  0  0
  2 14  1  0  0  0  0
  2 22  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 17  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 11 19  1  0  0  0  0
 12 13  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
100413

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
234

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMAAEAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHgIQCAAADArBniQ8yPLJkgCoAzT3TACCgCAxByAI2aE4ZpgIIPLBl5GEYAhk0AHIyAe82eOegAAAAAIDAAAAAAAABAYAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(4-chloro-1H-indol-3-yl)acetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-(4-chloro-1H-indol-3-yl)acetic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(4-chloro-1<I>H</I>-indol-3-yl)acetic acid

> <PUBCHEM_IUPAC_NAME>
2-(4-chloro-1H-indol-3-yl)acetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(4-chloranyl-1H-indol-3-yl)ethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(4-chloro-1H-indol-3-yl)acetic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H8ClNO2/c11-7-2-1-3-8-10(7)6(5-12-8)4-9(13)14/h1-3,5,12H,4H2,(H,13,14)

> <PUBCHEM_IUPAC_INCHIKEY>
WNCFBCKZRJDRKZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.1

> <PUBCHEM_EXACT_MASS>
209.0243562

> <PUBCHEM_MOLECULAR_FORMULA>
C10H8ClNO2

> <PUBCHEM_MOLECULAR_WEIGHT>
209.63

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

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

> <PUBCHEM_CACTVS_TPSA>
53.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
209.0243562

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <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

$$$$