
 CHEMBL562675

 34 36  0  0  0  0  0  0  0  0999 V2000
    1.9458   -1.3233    4.2263 C   0  0  0  0  0
    0.7489   -0.6978    3.9596 C   0  0  0  0  0
    0.3869   -0.6874    2.2874 S   0  0  0  0  0
    1.8392   -1.5116    1.9030 C   0  0  0  0  0
    2.5701   -1.8009    3.0396 C   0  0  0  0  0
    2.2056   -1.8021    0.4720 C   0  0  0  0  0
    1.7785   -3.1060   -0.0462 N   0  0  0  0  0
    0.5980   -3.1145   -0.9123 C   0  0  0  0  0
   -0.5413   -4.0058   -0.4851 C   0  0  0  0  0
   -1.0006   -4.2725    0.7905 C   0  0  0  0  0
   -2.1350   -5.1347    0.7920 C   0  0  0  0  0
   -2.5022   -5.5053   -0.4818 C   0  0  0  0  0
   -1.4888   -4.8095   -1.6692 S   0  0  0  0  0
    2.6394   -4.1579    0.0283 C   0  0  0  0  0
    3.7273   -4.1916    0.8054 N   0  0  0  0  0
    4.2812   -5.3872    0.5680 N   0  0  0  0  0
    3.6381   -6.1199   -0.3849 C   0  0  0  0  0
    2.5410   -5.3558   -0.7265 C   0  0  0  0  0
    4.1182   -7.3823   -0.8359 C   0  0  0  0  0
    5.1006   -7.9807   -0.4292 O   0  0  0  0  0
    3.3595   -7.8754   -1.8337 O   0  0  0  0  0
    2.3553   -1.4337    5.2227 H   0  0  0  0  0
    0.0679   -0.2445    4.6665 H   0  0  0  0  0
    3.5179   -2.3267    3.0095 H   0  0  0  0  0
    3.2938   -1.6871    0.3631 H   0  0  0  0  0
    1.8087   -0.9995   -0.1653 H   0  0  0  0  0
    0.9135   -3.3551   -1.9366 H   0  0  0  0  0
    0.1738   -2.1033   -0.9815 H   0  0  0  0  0
   -0.5399   -3.8620    1.6820 H   0  0  0  0  0
   -2.6542   -5.4651    1.6830 H   0  0  0  0  0
   -3.3199   -6.1497   -0.7743 H   0  0  0  0  0
    5.1241   -5.6420    1.0728 H   0  0  0  0  0
    1.7919   -5.6299   -1.4557 H   0  0  0  0  0
    3.7968   -8.7184   -2.0670 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  2  0  0  0
 11 30  1  0  0  0
 12 13  1  0  0  0
 12 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>
CHEMBL562675

>  <PubChem CID>
45269046

>  <Formula>
C14H13N3O2S2

>  <Molecular Weight>
319.397000

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

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1=CSC(=C1)CN(CC2=CC=CS2)C3=NNC(=C3)C(=O)O

>  <Isomeric SMILES>
C1=CSC(=C1)CN(CC2=CC=CS2)C3=NNC(=C3)C(=O)O

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

>  <InChI Key>
CRPAOVLVWKPDPW-UHFFFAOYSA-N

