
 CHEMBL393083

 23 24  0  0  0  0  0  0  0  0999 V2000
    1.7378    0.1062    1.5157 C   0  0  0  0  0
    2.1545    0.3586   -0.2265 S   0  0  0  0  0
    3.3353    1.7192   -0.0488 C   0  0  0  0  0
    2.7161    3.0333    0.5666 C   0  0  0  0  0
    3.3200    4.2518   -0.2307 C   0  0  0  0  0
    3.7831    3.5992   -1.4654 C   0  0  0  0  0
    3.7775    2.2434   -1.3494 C   0  0  0  0  0
    4.1960    1.7344   -2.5234 N   0  0  0  0  0
    4.5054    2.7123   -3.4090 N   0  0  0  0  0
    4.2394    3.8783   -2.7639 C   0  0  0  0  0
    4.4182    5.2004   -3.3668 C   0  0  0  0  0
    4.1919    6.2661   -2.8042 O   0  0  0  0  0
    4.8711    5.2062   -4.6442 O   0  0  0  0  0
    1.0892   -0.7694    1.6043 H   0  0  0  0  0
    1.2011    0.9711    1.9135 H   0  0  0  0  0
    2.6415   -0.0711    2.1045 H   0  0  0  0  0
    4.2010    1.3950    0.5394 H   0  0  0  0  0
    1.6252    3.0515    0.4408 H   0  0  0  0  0
    2.9246    3.1168    1.6386 H   0  0  0  0  0
    4.1590    4.6885    0.3199 H   0  0  0  0  0
    2.5605    5.0177   -0.4091 H   0  0  0  0  0
    4.2909    0.7636   -2.8082 H   0  0  0  0  0
    4.9213    6.1554   -4.8650 H   0  0  0  0  0
  1  2  1  0  0  0
  1 14  1  0  0  0
  1 15  1  0  0  0
  1 16  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3  7  1  0  0  0
  3 17  1  0  0  0
  4  5  1  0  0  0
  4 18  1  0  0  0
  4 19  1  0  0  0
  5  6  1  0  0  0
  5 20  1  0  0  0
  5 21  1  0  0  0
  6 10  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 22  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 23  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL393083

>  <PubChem CID>
44441319

>  <Formula>
C8H10N2O2S

>  <Molecular Weight>
198.240000

>  <IUPAC Name>
6-methylsulfanyl-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxylic acid

>  <XlogP>
1.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CSC1CCC2=C1NN=C2C(=O)O

>  <Isomeric SMILES>
CSC1CCC2=C1NN=C2C(=O)O

>  <InChI Std. ID>
InChI=1S/C8H10N2O2S/c1-13-5-3-2-4-6(5)9-10-7(4)8(11)12/h5H,2-3H2,1H3,(H,9,10)(H,11,12)

>  <InChI Key>
AEBPLXAFDITOQL-UHFFFAOYSA-N

