Compound 86
  CheckMol                        TMF02:r0:m0
MF=C12H11N5 MW=225.25
 17 19  0  4  0               999 V2000
    0.0000   -0.0000   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
   -0.0118    1.5076   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -1.3073   -0.7420   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    1.2720    2.2731   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3191    2.2731   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.6147    0.0236   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
    2.5558    1.5311   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6371    3.7454   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
   -2.6265    1.5311   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    3.8396    2.2967   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.1329    3.9102   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.7454    2.5440   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
    5.1234    1.5665   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    3.8278    3.8042   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    6.4072    2.3320   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    5.1116    4.5698   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    6.3954    3.8396   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
  1  2 02  0  1  0  0
  1  3 01  0  1  0  0
  2  4  1  0  0  0  0
  2  5 01  0  1  0  0
  3  6 02  0  1  0  0
  4  7  1  0  0  0  0
  5  8 01  0  1  0  0
  5  9 02  0  2  0  0
  7 10  1  0  0  0  0
  8 11 01  0  1  0  0
  9 12 01  0  1  0  0
 10 13 02  0  1  0  0
 10 14 01  0  1  0  0
 13 15 01  0  1  0  0
 14 16 02  0  1  0  0
 15 17 02  0  1  0  0
  6  9 01  0  1  0  0
 11 12 02  0  1  0  0
 16 17 01  0  1  0  0
M  END

2D Structure

N 6-Benzyl Adenine

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Chemical Name - N 6-Benzyl Adenine
Mol Weight - 225.254
Smiles - C(c1ccccc1)Nc1ncnc2c1[nH]cn2

Property Name	Property Value
Mol Name	N 6-Benzyl Adenine
Molweight	225.254
Monoisotopic Mass	225.101445
Clogp	1.3954
Clogs	-3.576
H Acceptors	5
H Donors	2
Total Surface Area	178.69
Relative Psa	0.3266
Polar Surface Area	66.49
Druglikeness	0.66583
Mutagenic	high
Tumorigenic	high
Reproductive Effective	low
Irritant	high
Shape Index	0.58824
Molecular Flexibility	0.43255
Molecular Complexity	0.70492
Fragments	1
Non H Atoms	17
Non Ch Atoms	5
Electronegative Atoms	5
Rotatable Bonds	3
Rings Closures	3
Small Rings	3
Aromatic Rings	3
Aromatic Atoms	15
Sp3 Atoms	1
Symmetric Atoms	2
Aromatic Nitrogens	4
Basic Nitrogens	1
Smiles	C(c1ccccc1)Nc1ncnc2c1[nH]cn2
InChIKey	InChI=1S/C12H11N5/c1-2-4-9(5-3-1)6-13-11-10-12(15-7-14-10)17-8-16-11/h1-5,7-8H,6H2,(H2,13,14,15,16,17)
InChI	NWBJYWHLCVSVIJ-UHFFFAOYSA-N

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1 — N 6-Benzyl Adenine | 2 — N 6-Benzyl Adenine