
 CHEMBL550153

 34 36  0  0  0  0  0  0  0  0999 V2000
    1.3106   -1.6993    4.2774 C   0  0  0  0  0
    0.5456   -0.7055    3.7139 C   0  0  0  0  0
    0.7638   -0.6352    2.3748 O   0  0  0  0  0
    1.6898   -1.5937    2.0716 C   0  0  0  0  0
    2.0481   -2.2759    3.2171 C   0  0  0  0  0
    2.1259   -1.6906    0.6443 C   0  0  0  0  0
    1.9014   -2.9965    0.0150 N   0  0  0  0  0
    0.7055   -3.1237   -0.8129 C   0  0  0  0  0
    0.8687   -2.7897   -2.2789 C   0  0  0  0  0
    0.6559   -1.5374   -2.8290 C   0  0  0  0  0
    0.9279   -1.4913   -4.5168 S   0  0  0  0  0
    1.3384   -3.1476   -4.5495 C   0  0  0  0  0
    1.2625   -3.7210   -3.2998 C   0  0  0  0  0
    2.8617   -3.9543    0.0900 C   0  0  0  0  0
    4.0422   -3.8025    0.6997 N   0  0  0  0  0
    4.6807   -4.9639    0.5054 N   0  0  0  0  0
    3.9570   -5.8861   -0.1898 C   0  0  0  0  0
    2.7557   -5.2609   -0.4484 C   0  0  0  0  0
    4.4546   -7.1776   -0.5146 C   0  0  0  0  0
    5.5432   -7.6407   -0.2203 O   0  0  0  0  0
    3.5649   -7.8882   -1.2367 O   0  0  0  0  0
    1.3371   -1.9706    5.3232 H   0  0  0  0  0
   -0.1652    0.0063    4.1096 H   0  0  0  0  0
    2.7643   -3.0849    3.2660 H   0  0  0  0  0
    3.1827   -1.3997    0.5807 H   0  0  0  0  0
    1.6003   -0.9149    0.0715 H   0  0  0  0  0
   -0.0854   -2.4784   -0.4042 H   0  0  0  0  0
    0.2843   -4.1338   -0.7247 H   0  0  0  0  0
    0.3526   -0.6345   -2.3168 H   0  0  0  0  0
    1.6167   -3.6236   -5.4799 H   0  0  0  0  0
    1.4892   -4.7654   -3.1277 H   0  0  0  0  0
    5.6214   -5.0691    0.8726 H   0  0  0  0  0
    1.9255   -5.7062   -0.9743 H   0  0  0  0  0
    4.0231   -8.7367   -1.4004 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>
CHEMBL550153

>  <PubChem CID>
45272461

>  <Formula>
C14H13N3O3S

>  <Molecular Weight>
303.336000

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

>  <XlogP>
2.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

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

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

>  <InChI Std. ID>
InChI=1S/C14H13N3O3S/c18-14(19)12-6-13(16-15-12)17(7-10-3-5-21-9-10)8-11-2-1-4-20-11/h1-6,9H,7-8H2,(H,15,16)(H,18,19)

>  <InChI Key>
GARCZYVSFNZCAR-UHFFFAOYSA-N

