
 CHEMBL1208988

 25 27  0  0  0  0  0  0  0  0999 V2000
    1.2258   -1.2652   -0.1129 C   0  0  0  0  0
    2.1108    0.0222   -0.3639 C   0  0  0  0  0
    1.2637    1.2802    0.0830 C   0  0  0  0  0
   -0.0716    0.6744    0.1934 C   0  0  0  0  0
   -0.1139   -0.6816    0.0917 C   0  0  0  0  0
   -1.4644   -1.0407    0.2340 C   0  0  0  0  0
   -2.2115    0.0805    0.4045 N   0  0  0  0  0
   -1.3321    1.1095    0.3796 N   0  0  0  0  0
   -2.0206   -2.3955    0.2107 C   0  0  0  0  0
   -1.3680   -3.4165    0.0291 O   0  0  0  0  0
   -3.3573   -2.4831    0.4145 O   0  0  0  0  0
    2.5360    0.1313   -1.7491 N   0  0  0  0  0
    1.7770    0.1806   -2.8815 C   0  0  0  0  0
    2.7004    0.3027   -3.8907 C   0  0  0  0  0
    3.9566    0.3310   -3.3574 N   0  0  0  0  0
    3.8454    0.2291   -2.0398 N   0  0  0  0  0
    1.5556   -1.7713    0.8009 H   0  0  0  0  0
    1.2546   -1.9735   -0.9461 H   0  0  0  0  0
    3.0272   -0.0400    0.2373 H   0  0  0  0  0
    1.3018    2.1036   -0.6355 H   0  0  0  0  0
    1.6030    1.6327    1.0626 H   0  0  0  0  0
   -1.6865    2.0546    0.4968 H   0  0  0  0  0
   -3.5360   -3.4420    0.3716 H   0  0  0  0  0
    0.6985    0.1261   -2.8771 H   0  0  0  0  0
    2.5347    0.3729   -4.9559 H   0  0  0  0  0
  1  2  1  0  0  0
  1  5  1  0  0  0
  1 17  1  0  0  0
  1 18  1  0  0  0
  2  3  1  0  0  0
  2 12  1  0  0  0
  2 19  1  0  0  0
  3  4  1  0  0  0
  3 20  1  0  0  0
  3 21  1  0  0  0
  4  5  2  0  0  0
  4  8  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6  9  1  0  0  0
  7  8  1  0  0  0
  8 22  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 23  1  0  0  0
 12 13  1  0  0  0
 12 16  1  0  0  0
 13 14  2  0  0  0
 13 24  1  0  0  0
 14 15  1  0  0  0
 14 25  1  0  0  0
 15 16  2  0  0  0
M  END

>  <Chemical Name>
CHEMBL1208988

>  <PubChem CID>
12003692

>  <Formula>
C9H9N5O2

>  <Molecular Weight>
219.204000

>  <IUPAC Name>
5-(triazol-1-yl)-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxylic acid

>  <XlogP>
-0.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1C(CC2=C1C(=NN2)C(=O)O)N3C=CN=N3

>  <Isomeric SMILES>
C1C(CC2=C1C(=NN2)C(=O)O)N3C=CN=N3

>  <InChI Std. ID>
InChI=1S/C9H9N5O2/c15-9(16)8-6-3-5(4-7(6)11-12-8)14-2-1-10-13-14/h1-2,5H,3-4H2,(H,11,12)(H,15,16)

>  <InChI Key>
VIPYEGQUVMYKDY-UHFFFAOYSA-N

