
 CHEMBL564914

 37 39  0  0  0  0  0  0  0  0999 V2000
    1.9688    0.9344   -4.8424 C   0  0  0  0  0
    1.9321   -0.3861   -4.4059 C   0  0  0  0  0
    2.2681   -0.6954   -3.0866 C   0  0  0  0  0
    2.6485    0.3086   -2.1814 C   0  0  0  0  0
    2.6753    1.6363   -2.6382 C   0  0  0  0  0
    2.3434    1.9451   -3.9603 C   0  0  0  0  0
    2.9373    0.0159   -0.7186 C   0  0  0  0  0
    3.5651   -1.2825   -0.5006 N   0  0  0  0  0
    2.6872   -2.3855   -0.1048 C   0  0  0  0  0
    2.4867   -2.6004    1.3731 C   0  0  0  0  0
    3.2399   -3.4654    2.1463 C   0  0  0  0  0
    2.7231   -3.5237    3.7740 S   0  0  0  0  0
    1.4902   -2.3781    3.4796 C   0  0  0  0  0
    1.4750   -1.9624    2.1667 C   0  0  0  0  0
    4.8948   -1.5025   -0.6812 C   0  0  0  0  0
    5.4878   -2.6975   -0.5868 N   0  0  0  0  0
    6.7786   -2.4586   -0.8545 N   0  0  0  0  0
    7.0661   -1.1505   -1.1044 C   0  0  0  0  0
    5.8518   -0.5045   -1.0025 C   0  0  0  0  0
    8.3627   -0.6386   -1.4013 C   0  0  0  0  0
    8.6891    0.5174   -1.6084 O   0  0  0  0  0
    9.2771   -1.6322   -1.4355 O   0  0  0  0  0
    1.7055    1.1743   -5.8689 H   0  0  0  0  0
    1.6411   -1.1796   -5.0893 H   0  0  0  0  0
    2.2356   -1.7366   -2.7787 H   0  0  0  0  0
    2.9535    2.4445   -1.9652 H   0  0  0  0  0
    2.3724    2.9767   -4.3012 H   0  0  0  0  0
    1.9836    0.0773   -0.1787 H   0  0  0  0  0
    3.5602    0.8117   -0.2903 H   0  0  0  0  0
    3.0186   -3.3282   -0.5621 H   0  0  0  0  0
    1.6912   -2.2254   -0.5415 H   0  0  0  0  0
    4.0728   -4.0744    1.8192 H   0  0  0  0  0
    0.8353   -2.0659    4.2812 H   0  0  0  0  0
    0.7630   -1.2402    1.7862 H   0  0  0  0  0
    7.4312   -3.2355   -0.8520 H   0  0  0  0  0
    5.6956    0.5546   -1.1470 H   0  0  0  0  0
   10.1059   -1.1530   -1.6498 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 23  1  0  0  0
  2  3  1  0  0  0
  2 24  1  0  0  0
  3  4  2  0  0  0
  3 25  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 26  1  0  0  0
  6 27  1  0  0  0
  7  8  1  0  0  0
  7 28  1  0  0  0
  7 29  1  0  0  0
  8 15  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 30  1  0  0  0
  9 31  1  0  0  0
 10 11  2  0  0  0
 10 14  1  0  0  0
 11 12  1  0  0  0
 11 32  1  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 13 33  1  0  0  0
 14 34  1  0  0  0
 15 16  2  0  0  0
 15 19  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 17 35  1  0  0  0
 18 19  2  0  0  0
 18 20  1  0  0  0
 19 36  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 37  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL564914

>  <PubChem CID>
11961288

>  <Formula>
C16H15N3O2S

>  <Molecular Weight>
313.375000

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

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

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

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

>  <InChI Std. ID>
InChI=1S/C16H15N3O2S/c20-16(21)14-8-15(18-17-14)19(10-13-6-7-22-11-13)9-12-4-2-1-3-5-12/h1-8,11H,9-10H2,(H,17,18)(H,20,21)

>  <InChI Key>
JTKZTOCSVOLUPY-UHFFFAOYSA-N

