
 CHEMBL559204

 34 36  0  0  0  0  0  0  0  0999 V2000
    2.4299   -1.5184    3.5090 C   0  0  0  0  0
    2.4291   -0.2133    3.0730 C   0  0  0  0  0
    2.5546   -0.1047    1.3724 S   0  0  0  0  0
    2.6021   -1.8123    1.1990 C   0  0  0  0  0
    2.5304   -2.4410    2.4284 C   0  0  0  0  0
    2.7219   -2.4134   -0.1801 C   0  0  0  0  0
    2.2389   -3.7879   -0.3254 N   0  0  0  0  0
    0.7935   -3.9467   -0.5205 C   0  0  0  0  0
    0.2419   -3.4109   -1.8202 C   0  0  0  0  0
    0.6701   -3.8115   -3.0734 C   0  0  0  0  0
   -0.1426   -3.0045   -4.3413 S   0  0  0  0  0
   -1.0896   -2.1086   -3.2365 C   0  0  0  0  0
   -0.7881   -2.4178   -1.9287 C   0  0  0  0  0
    3.0254   -4.8763   -0.1160 C   0  0  0  0  0
    2.6170   -6.1436   -0.2282 N   0  0  0  0  0
    3.6977   -6.8813    0.0569 N   0  0  0  0  0
    4.8035   -6.1487    0.3703 C   0  0  0  0  0
    4.3934   -4.8359    0.2593 C   0  0  0  0  0
    6.0496   -6.7415    0.7200 C   0  0  0  0  0
    6.3019   -7.9336    0.7840 O   0  0  0  0  0
    6.9841   -5.8112    0.9955 O   0  0  0  0  0
    2.3606   -1.7993    4.5527 H   0  0  0  0  0
    2.3625    0.6850    3.6714 H   0  0  0  0  0
    2.5452   -3.5183    2.5473 H   0  0  0  0  0
    3.7681   -2.3366   -0.5038 H   0  0  0  0  0
    2.1791   -1.7726   -0.8875 H   0  0  0  0  0
    0.2780   -3.4487    0.3121 H   0  0  0  0  0
    0.4774   -4.9957   -0.4498 H   0  0  0  0  0
    1.4362   -4.5430   -3.2966 H   0  0  0  0  0
   -1.8203   -1.3983   -3.5980 H   0  0  0  0  0
   -1.2817   -1.9513   -1.0842 H   0  0  0  0  0
    3.6186   -7.8928    0.0267 H   0  0  0  0  0
    5.0155   -3.9717    0.4418 H   0  0  0  0  0
    7.7793   -6.3361    1.2189 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  2  0  0  0
  1 22  1  0  0  0
  2  3  1  0  0  0
  2 23  1  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4  6  1  0  0  0
  5 24  1  0  0  0
  6  7  1  0  0  0
  6 25  1  0  0  0
  6 26  1  0  0  0
  7 14  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 27  1  0  0  0
  8 28  1  0  0  0
  9 10  2  0  0  0
  9 13  1  0  0  0
 10 11  1  0  0  0
 10 29  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 30  1  0  0  0
 13 31  1  0  0  0
 14 15  2  0  0  0
 14 18  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 32  1  0  0  0
 17 18  2  0  0  0
 17 19  1  0  0  0
 18 33  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 34  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL559204

>  <PubChem CID>
45269912

>  <Formula>
C14H13N3O2S2

>  <Molecular Weight>
319.397000

>  <IUPAC Name>
3-[thiophen-2-ylmethyl(thiophen-3-ylmethyl)amino]-1H-pyrazole-5-carboxylic acid

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1=CSC(=C1)CN(CC2=CSC=C2)C3=NNC(=C3)C(=O)O

>  <Isomeric SMILES>
C1=CSC(=C1)CN(CC2=CSC=C2)C3=NNC(=C3)C(=O)O

>  <InChI Std. ID>
InChI=1S/C14H13N3O2S2/c18-14(19)12-6-13(16-15-12)17(7-10-3-5-20-9-10)8-11-2-1-4-21-11/h1-6,9H,7-8H2,(H,15,16)(H,18,19)

>  <InChI Key>
AHGROBOIZXOOSW-UHFFFAOYSA-N

