
 CHEMBL502716

 31 34  0  0  0  0  0  0  0  0999 V2000
    1.3226   -1.2589    0.0526 C   0  0  0  0  0
    2.2094    0.0510   -0.1163 C   0  0  0  0  0
    1.2731    1.2913    0.2117 C   0  0  0  0  0
   -0.0485    0.6497    0.1703 C   0  0  0  0  0
   -0.0452   -0.7093    0.0833 C   0  0  0  0  0
   -1.3924   -1.0838    0.0466 C   0  0  0  0  0
   -2.1871    0.0095    0.1007 N   0  0  0  0  0
   -1.3325    1.0579    0.1775 N   0  0  0  0  0
   -1.8755   -2.4679   -0.0424 C   0  0  0  0  0
   -1.0983   -3.5671   -0.0793 N   0  0  0  0  0
   -2.0486   -4.5114   -0.1548 N   0  0  0  0  0
   -3.3142   -4.0803   -0.1680 N   0  0  0  0  0
   -3.2167   -2.7590   -0.0951 N   0  0  0  0  0
    2.8308    0.1546   -1.5012 C   0  0  0  0  0
    4.2271    0.2105   -1.6340 C   0  0  0  0  0
    4.8139    0.3092   -2.8972 C   0  0  0  0  0
    4.0247    0.3545   -4.0429 C   0  0  0  0  0
    2.6373    0.2992   -3.9254 C   0  0  0  0  0
    2.0448    0.1994   -2.6643 C   0  0  0  0  0
    6.5280    0.3761   -3.0384 Cl  0  0  0  0  0
    1.5530   -1.7395    1.0101 H   0  0  0  0  0
    1.4740   -1.9808   -0.7553 H   0  0  0  0  0
    3.0193    0.0195    0.6249 H   0  0  0  0  0
    1.3768    2.1113   -0.5043 H   0  0  0  0  0
    1.4833    1.6609    1.2213 H   0  0  0  0  0
   -1.7167    1.9967    0.2262 H   0  0  0  0  0
   -1.8253   -5.5017   -0.1995 H   0  0  0  0  0
    4.8643    0.1765   -0.7534 H   0  0  0  0  0
    4.4813    0.4314   -5.0257 H   0  0  0  0  0
    2.0139    0.3324   -4.8159 H   0  0  0  0  0
    0.9586    0.1555   -2.6026 H   0  0  0  0  0
  1  2  1  0  0  0
  1  5  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  2  3  1  0  0  0
  2 14  1  0  0  0
  2 23  1  0  0  0
  3  4  1  0  0  0
  3 24  1  0  0  0
  3 25  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 26  1  0  0  0
  9 10  2  0  0  0
  9 13  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 27  1  0  0  0
 12 13  2  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 16 17  2  0  0  0
 16 20  1  0  0  0
 17 18  1  0  0  0
 17 29  1  0  0  0
 18 19  2  0  0  0
 18 30  1  0  0  0
 19 31  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL502716

>  <PubChem CID>
12002522

>  <Formula>
C13H11ClN6

>  <Molecular Weight>
286.723000

>  <IUPAC Name>
5-(3-chlorophenyl)-3-(2H-tetrazol-5-yl)-1,4,5,6-tetrahydrocyclopenta[c]pyrazole

>  <XlogP>
2.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1C(CC2=C1C(=NN2)C3=NNN=N3)C4=CC(=CC=C4)Cl

>  <Isomeric SMILES>
C1C(CC2=C1C(=NN2)C3=NNN=N3)C4=CC(=CC=C4)Cl

>  <InChI Std. ID>
InChI=1S/C13H11ClN6/c14-9-3-1-2-7(4-9)8-5-10-11(6-8)15-16-12(10)13-17-19-20-18-13/h1-4,8H,5-6H2,(H,15,16)(H,17,18,19,20)

>  <InChI Key>
FDSMQUMEVKUVPA-UHFFFAOYSA-N

