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Compound 80
  CheckMol                        TMF02:r0:m0
MF=C9H9NO MW=147.18
 11 12  0  3  0               999 V2000
    0.0000   -0.0000   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3159    0.7637   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6317    0.0235   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.7962   -1.4568   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -4.0181    0.6462   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -4.2765   -1.7623   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -1.8093   -2.5612   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -5.0285   -0.4582   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
   -4.7465   -3.1722   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.2793   -3.9711   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.7596   -4.2765   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4 01  0  1  0  0
  3  5 02  0  1  0  0
  4  6 02  0  2  0  0
  4  7 01  0  1  0  0
  5  8 01  0  1  0  0
  6  9 01  0  1  0  0
  7 10 02  0  1  0  0
  9 11 02  0  1  0  0
  6  8 01  0  1  0  0
 10 11 01  0  1  0  0
M  END

Indole-3-carbinol

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Chemical Name - Indole-3-carbinol
Mol Weight - 147.176
Smiles - OCc1c[nH]c2c1cccc2

Property Name	Property Value
Mol Name	Indole-3-carbinol
Molweight	147.176
Monoisotopic Mass	147.068414
Clogp	1.1017
Clogs	-2.025
H Acceptors	2
H Donors	2
Total Surface Area	117.54
Relative Psa	0.23047
Polar Surface Area	36.02
Druglikeness	-0.54911
Mutagenic	high
Tumorigenic	high
Reproductive Effective	high
Irritant	none
Shape Index	0.63636
Molecular Flexibility	0.18625
Molecular Complexity	0.70568
Fragments	1
Non H Atoms	11
Non Ch Atoms	2
Electronegative Atoms	2
Rotatable Bonds	1
Rings Closures	2
Small Rings	2
Aromatic Rings	2
Aromatic Atoms	9
Sp3 Atoms	2
Aromatic Nitrogens	1
Smiles	OCc1c[nH]c2c1cccc2
InChIKey	InChI=1S/C9H9NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-5,10-11H,6H2
InChI	IVYPNXXAYMYVSP-UHFFFAOYSA-N

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Indole-3-carbinol