
 CHEMBL237036

 39 41  0  0  0  0  0  0  0  0999 V2000
   -1.2618   -1.1572   -1.5132 C   0  0  0  0  0
   -1.8935    0.0470   -1.7969 C   0  0  0  0  0
   -1.3328    1.2561   -1.3720 C   0  0  0  0  0
   -0.1315    1.2866   -0.6516 C   0  0  0  0  0
    0.5053    0.0556   -0.3633 C   0  0  0  0  0
   -0.0653   -1.1552   -0.7998 C   0  0  0  0  0
    1.7733    0.0265    0.4148 C   0  0  0  0  0
    2.4361    1.0045    0.7213 O   0  0  0  0  0
    2.1290   -1.2087    0.8098 O   0  0  0  0  0
    0.4540    2.5059   -0.2147 N   0  0  0  0  0
   -0.0674    3.7839   -0.3100 C   0  0  0  0  0
   -1.1602    4.0890   -0.7728 O   0  0  0  0  0
    0.8727    4.8306    0.2601 C   0  0  0  0  0
    0.2900    6.2381    0.1110 C   0  0  0  0  0
    1.1661    7.2758    0.7367 C   0  0  0  0  0
    1.0019    7.9517    1.9315 C   0  0  0  0  0
    2.0313    8.8025    2.2873 N   0  0  0  0  0
    2.9327    8.7997    1.3254 C   0  0  0  0  0
    2.6041    7.8208   -0.0303 S   0  0  0  0  0
    4.1343    9.5111    1.4105 N   0  0  0  0  0
    4.6137   10.2020    2.5087 C   0  0  0  0  0
    5.8403   10.6803    2.1460 C   0  0  0  0  0
    6.0298   10.2881    0.8173 C   0  0  0  0  0
    5.0039    9.5637    0.3600 N   0  0  0  0  0
    6.6706   11.3734    2.9351 O   0  0  0  0  0
   -1.7001   -2.0950   -1.8455 H   0  0  0  0  0
   -2.8284    0.0556   -2.3533 H   0  0  0  0  0
   -1.8666    2.1645   -1.6329 H   0  0  0  0  0
    0.4161   -2.1069   -0.5863 H   0  0  0  0  0
    2.9468   -1.0780    1.3333 H   0  0  0  0  0
    1.3603    2.4106    0.2487 H   0  0  0  0  0
    1.8327    4.7551   -0.2648 H   0  0  0  0  0
    1.0472    4.6003    1.3184 H   0  0  0  0  0
   -0.6992    6.2773    0.5854 H   0  0  0  0  0
    0.1293    6.4716   -0.9490 H   0  0  0  0  0
    0.1556    7.8400    2.5998 H   0  0  0  0  0
    4.0371   10.2435    3.4211 H   0  0  0  0  0
    6.8725   10.4860    0.1681 H   0  0  0  0  0
    6.2976   11.4582    3.8299 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  2 27  1  0  0  0
  3  4  2  0  0  0
  3 28  1  0  0  0
  4  5  1  0  0  0
  4 10  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  6 29  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 30  1  0  0  0
 10 11  1  0  0  0
 10 31  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  1  0  0  0
 13 32  1  0  0  0
 13 33  1  0  0  0
 14 15  1  0  0  0
 14 34  1  0  0  0
 14 35  1  0  0  0
 15 16  2  0  0  0
 15 19  1  0  0  0
 16 17  1  0  0  0
 16 36  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 18 20  1  0  0  0
 20 21  1  0  0  0
 20 24  1  0  0  0
 21 22  2  0  0  0
 21 37  1  0  0  0
 22 23  1  0  0  0
 22 25  1  0  0  0
 23 24  2  0  0  0
 23 38  1  0  0  0
 25 39  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL237036

>  <PubChem CID>
24741312

>  <Formula>
C16H14N4O4S

>  <Molecular Weight>
358.372000

>  <IUPAC Name>
2-[3-[2-(4-hydroxypyrazol-1-yl)-1,3-thiazol-5-yl]propanoylamino]benzoic acid

>  <XlogP>
2.1

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1=CC=C(C(=C1)C(=O)O)NC(=O)CCC2=CN=C(S2)N3C=C(C=N3)O

>  <Isomeric SMILES>
C1=CC=C(C(=C1)C(=O)O)NC(=O)CCC2=CN=C(S2)N3C=C(C=N3)O

>  <InChI Std. ID>
InChI=1S/C16H14N4O4S/c21-10-7-18-20(9-10)16-17-8-11(25-16)5-6-14(22)19-13-4-2-1-3-12(13)15(23)24/h1-4,7-9,21H,5-6H2,(H,19,22)(H,23,24)

>  <InChI Key>
CBQCLKNVINQXIV-UHFFFAOYSA-N

