
 CHEMBL1085535

 29 33  0  0  0  0  0  0  0  0999 V2000
    1.6977    0.6389   -0.9389 C   0  0  0  0  0
    0.2934    0.1217   -0.9833 C   0  0  0  0  0
    1.3509   -0.6493   -0.2274 C   0  0  0  0  0
    1.3471   -0.7496    1.3007 C   0  0  0  0  0
    2.5681   -0.5701    2.1532 C   0  0  0  0  0
    1.8885   -1.9563    2.0563 C   0  0  0  0  0
    2.9975   -2.8177    1.5144 C   0  0  0  0  0
    4.1153   -2.0843    1.2271 C   0  0  0  0  0
    3.9860   -0.6442    1.5470 C   0  0  0  0  0
    5.0704   -3.0207    0.8119 C   0  0  0  0  0
    4.5713   -4.2763    0.8849 N   0  0  0  0  0
    3.3177   -4.1172    1.3792 N   0  0  0  0  0
    6.4374   -2.6848    0.3952 C   0  0  0  0  0
    6.9523   -1.4418    0.3276 N   0  0  0  0  0
    8.1879   -1.7333   -0.1073 N   0  0  0  0  0
    8.4592   -3.0284   -0.2986 N   0  0  0  0  0
    7.3350   -3.6555    0.0217 N   0  0  0  0  0
    2.2986    0.5688   -1.8375 H   0  0  0  0  0
    1.8980    1.5174   -0.3375 H   0  0  0  0  0
   -0.0663   -0.2957   -1.9173 H   0  0  0  0  0
   -0.4606    0.6583   -0.4187 H   0  0  0  0  0
    1.6952   -1.5549   -0.7306 H   0  0  0  0  0
    0.4400   -0.3268    1.7395 H   0  0  0  0  0
    2.5045   -0.0169    3.0780 H   0  0  0  0  0
    1.2142   -2.3748    2.7887 H   0  0  0  0  0
    4.7252   -0.3385    2.2936 H   0  0  0  0  0
    4.0757   -0.0106    0.6611 H   0  0  0  0  0
    2.7586   -4.9434    1.5668 H   0  0  0  0  0
    8.8833   -1.0140   -0.2834 H   0  0  0  0  0
  1  3  1  0  0  0
  1  2  1  0  0  0
  1 18  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2 20  1  0  0  0
  2 21  1  0  0  0
  3  4  1  0  0  0
  3 22  1  0  0  0
  4  5  1  0  0  0
  4  6  1  0  0  0
  4 23  1  0  0  0
  5  6  1  0  0  0
  5  9  1  0  0  0
  5 24  1  0  0  0
  6  7  1  0  0  0
  6 25  1  0  0  0
  7 12  1  0  0  0
  7  8  2  0  0  0
  8 10  1  0  0  0
  8  9  1  0  0  0
  9 26  1  0  0  0
  9 27  1  0  0  0
 10 11  2  0  0  0
 10 13  1  0  0  0
 11 12  1  0  0  0
 12 28  1  0  0  0
 13 14  2  0  0  0
 13 17  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 15 29  1  0  0  0
 16 17  2  0  0  0
M  END

>  <Chemical Name>
CHEMBL1085535

>  <PubChem CID>
46889340

>  <Formula>
C11H12N6

>  <Molecular Weight>
228.259000

>  <IUPAC Name>


>  <XlogP>
1.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CC1C2C3C2C4=C(C3)C(=NN4)C5=NNN=N5

>  <Isomeric SMILES>
C1CC1[C@@H]2[C@@H]3[C@H]2C4=C(C3)C(=NN4)C5=NNN=N5

>  <InChI Std. ID>
InChI=1S/C11H12N6/c1-2-4(1)7-5-3-6-9(8(5)7)12-13-10(6)11-14-16-17-15-11/h4-5,7-8H,1-3H2,(H,12,13)(H,14,15,16,17)/t5-,7-,8-/m1/s1

>  <InChI Key>
BUTFUADABNFVEZ-LPBLVHEISA-N

