Compound 42
  CheckMol                        TMF02:r0:m0
MF=C9H7N7O2S MW=277.26
 19 21  0  4  0               999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2961   -1.4569   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    1.1016    1.0187   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    1.7175   -1.9070   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
   -0.8291   -2.4519   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.5585    0.7225   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
    0.9357    2.5230   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.0136   -3.3640   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.3335   -2.2861   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
   -0.5330   -3.9088   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    3.2929    2.0373   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    3.1626   -0.6396   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3790    3.2929   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2979    3.1508   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
    0.8884   -4.3589   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
   -2.9612   -3.6482   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -1.8478   -4.6432   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
   -1.6938    2.5467   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3909    4.8090   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4 02  0  1  0  0
  2  5 01  0  1  0  0
  3  6 01  0  1  0  0
  3  7 02  0  1  0  0
  4  8 01  0  1  0  0
  5  9 01  0  1  0  0
  5 10 02  0  2  0  0
  6 11 01  0  1  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14 01  0  1  0  0
  8 15 02  0  1  0  0
  9 16 01  0  1  0  0
 10 17 01  0  1  0  0
 13 18  2  0  0  0  0
 13 19  1  0  0  0  0
 10 15 01  0  1  0  0
 11 14 02  0  1  0  0
 16 17 02  0  1  0  0
M  CHG  1  13   1
M  CHG  1  19  -1
M  END

2D Structure

Azathioprine

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Chemical Name - Azathioprine
Mol Weight - 277.268
Smiles - Cn(cn1)c(Sc2ncnc3c2[nH]cn3)c1[N+]([O-])=O

Property Name	Property Value
Mol Name	Azathioprine
Molweight	277.268
Monoisotopic Mass	277.038193
Clogp	-0.6232
Clogs	-2.443
H Acceptors	9
H Donors	1
Total Surface Area	194.85
Relative Psa	0.57814
Polar Surface Area	143.4
Druglikeness	-2.744
Mutagenic	high
Tumorigenic	high
Reproductive Effective	high
Irritant	none
Shape Index	0.47368
Molecular Flexibility	0.39972
Molecular Complexity	0.81387
Fragments	1
Non H Atoms	19
Non Ch Atoms	10
Electronegative Atoms	10
Rotatable Bonds	3
Rings Closures	3
Small Rings	3
Aromatic Rings	3
Aromatic Atoms	14
Sp3 Atoms	3
Aromatic Nitrogens	6
Basic Nitrogens	2
Acidic Oxygens	1
Smiles	Cn(cn1)c(Sc2ncnc3c2[nH]cn3)c1[N+]([O-])=O
InChIKey	InChI=1S/C9H7N7O2S/c1-15-4-14-7(16(17)18)9(15)19-8-5-6(11-2-10-5)12-3-13-8/h2-4H,1H3,(H,10,11,12,13)
InChI	LMEKQMALGUDUQG-UHFFFAOYSA-N

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1 — Azathioprine | 2 — Azathioprine