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Compound 104
  CheckMol                        TMF02:r0:m0
MF=C5H7N5O4S MW=233.20
 15 15  0  3  0               999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1546   -0.9543   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3902   -0.4948   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4138    0.5184   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2710    1.4844   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4090   -1.9793   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
   -7.1630   -0.6715   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -4.9246   -1.9675   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -8.6710   -0.6598   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4326    0.6362   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -4.1824   -0.6598   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
   -6.9038    2.0735   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
   -4.9481    0.6480   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -5.7021    2.9689   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -4.5004    2.0853   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7 02  0  1  0  0
  6  8 01  0  1  0  0
  7  9  1  0  0  0  0
  7 10 01  0  1  0  0
  8 11 02  0  1  0  0
 10 12 01  0  1  0  0
 10 13 02  0  2  0  0
 12 14 01  0  1  0  0
 13 15 01  0  1  0  0
 11 13 01  0  1  0  0
 14 15 02  0  1  0  0
M  END

Adenine Sulphate

₹ 0.00 0.00

Chemical Name - Adenine Sulphate
Mol Weight - 135.13
Smiles - Nc1ncnc2c1[nH]cn2.OS(O)(=O)=O

Property Name	Property Value
Mol Name	Adenine Sulphate
Molweight	135.13
Monoisotopic Mass	135.054495
Clogp	-0.347
Clogs	-2.269
H Acceptors	5
H Donors	2
Total Surface Area	102.23
Relative Psa	0.60814
Polar Surface Area	80.48
Druglikeness	-4.5815
Mutagenic	high
Tumorigenic	high
Reproductive Effective	high
Irritant	high
Nasty Functions	1
Shape Index	0.5
Molecular Complexity	0.78637
Fragments	2
Non H Atoms	10
Non Ch Atoms	5
Electronegative Atoms	5
Rings Closures	2
Small Rings	2
Aromatic Rings	2
Aromatic Atoms	9
Aromatic Nitrogens	4
Basic Nitrogens	1
Smiles	Nc1ncnc2c1[nH]cn2.OS(O)(=O)=O
InChIKey	InChI=1S/C5H5N5.H2O4S/c6-4-3-5(9-1-7-3)10-2-8-4;1-5(2,3)4/h1-2H,(H3,6,7,8,9,10);(H2,1,2,3,4)
InChI	JCVRUTWJRIKTOS-UHFFFAOYSA-N

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Adenine Sulphate