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Compound 116
  CheckMol                        TMF02:r0:m0
MF=C10H9NO2 MW=175.19
 13 14  0  3  0               999 V2000
    0.0000   -0.0000   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0119   -1.4959   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3296   -2.2438   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822   -2.2438   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5762   -1.4840   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    3.9415   -2.0894   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.7187    0.0237   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    4.9387   -0.9616   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    4.3926   -3.5141   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    4.1789    0.3443   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
    6.3989   -1.2584   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    5.8528   -3.8109   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    6.8501   -2.6830   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6 01  0  1  0  0
  5  7 02  0  1  0  0
  6  8 02  0  2  0  0
  6  9 01  0  1  0  0
  7 10 01  0  1  0  0
  8 11 01  0  1  0  0
  9 12 02  0  1  0  0
 11 13 02  0  1  0  0
  8 10 01  0  1  0  0
 12 13 01  0  1  0  0
M  END

Indole-3-acetic acid

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Chemical Name - Indole-3-acetic acid
Mol Weight - 175.186
Smiles - OC(Cc1c[nH]c2c1cccc2)=O

Property Name	Property Value
Mol Name	Indole-3-acetic acid
Molweight	175.186
Monoisotopic Mass	175.063329
Clogp	1.1822
Clogs	-2.119
H Acceptors	3
H Donors	2
Total Surface Area	135.29
Relative Psa	0.29662
Polar Surface Area	53.09
Druglikeness	0.29202
Mutagenic	high
Tumorigenic	high
Reproductive Effective	high
Irritant	none
Shape Index	0.61538
Molecular Flexibility	0.43194
Molecular Complexity	0.67407
Fragments	1
Non H Atoms	13
Non Ch Atoms	3
Electronegative Atoms	3
Rotatable Bonds	2
Rings Closures	2
Small Rings	2
Aromatic Rings	2
Aromatic Atoms	9
Sp3 Atoms	2
Aromatic Nitrogens	1
Acidic Oxygens	1
Smiles	OC(Cc1c[nH]c2c1cccc2)=O
InChIKey	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)
InChI	SEOVTRFCIGRIMH-UHFFFAOYSA-N

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Indole-3-acetic acid