
 CHEMBL3127165

 34 37  0  0  0  0  0  0  0  0999 V2000
   -2.3946   -0.5627    0.0355 C   0  0  0  0  0
   -2.3226    0.8257    0.0321 C   0  0  0  0  0
   -1.0879    1.4789    0.0334 C   0  0  0  0  0
    0.0789    0.6923    0.0273 C   0  0  0  0  0
    0.0328   -0.7012    0.0100 C   0  0  0  0  0
   -1.2285   -1.3362    0.0303 C   0  0  0  0  0
    1.3973   -1.1231   -0.0115 C   0  0  0  0  0
    2.2263   -0.0711    0.0270 N   0  0  0  0  0
    1.4258    1.0258    0.0493 N   0  0  0  0  0
    2.0071    2.3049    0.1062 C   0  0  0  0  0
    1.3120    3.4229    0.1430 N   0  0  0  0  0
    2.1774    4.5177    0.2098 C   0  0  0  0  0
    3.5198    4.1769    0.2195 C   0  0  0  0  0
    3.7064    2.4746    0.1433 S   0  0  0  0  0
    1.7001    5.8960    0.2658 C   0  0  0  0  0
    2.4112    6.8894    0.3270 O   0  0  0  0  0
    0.3534    6.0287    0.2459 O   0  0  0  0  0
    1.9434   -2.4837   -0.0529 C   0  0  0  0  0
    1.3002   -3.5078   -0.7566 C   0  0  0  0  0
    1.8434   -4.7896   -0.7688 C   0  0  0  0  0
    3.0294   -5.0789   -0.1053 C   0  0  0  0  0
    3.6918   -4.0654    0.5811 C   0  0  0  0  0
    3.1513   -2.7757    0.6056 C   0  0  0  0  0
    1.2109   -5.7628   -1.4378 F   0  0  0  0  0
   -3.3654   -1.0531    0.0460 H   0  0  0  0  0
   -3.2379    1.4139    0.0368 H   0  0  0  0  0
   -1.0426    2.5650    0.0433 H   0  0  0  0  0
   -1.3106   -2.4190    0.0504 H   0  0  0  0  0
    4.3761    4.8359    0.2670 H   0  0  0  0  0
    0.2153    6.9958    0.2891 H   0  0  0  0  0
    0.3902   -3.3308   -1.3193 H   0  0  0  0  0
    3.4321   -6.0861   -0.1350 H   0  0  0  0  0
    4.6275   -4.2720    1.0947 H   0  0  0  0  0
    3.6823   -1.9909    1.1432 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 25  1  0  0  0
  2  3  1  0  0  0
  2 26  1  0  0  0
  3  4  2  0  0  0
  3 27  1  0  0  0
  4  9  1  0  0  0
  4  5  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  6 28  1  0  0  0
  7  8  2  0  0  0
  7 18  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 14  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 15  1  0  0  0
 13 14  1  0  0  0
 13 29  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 30  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 31  1  0  0  0
 20 21  2  0  0  0
 20 24  1  0  0  0
 21 22  1  0  0  0
 21 32  1  0  0  0
 22 23  2  0  0  0
 22 33  1  0  0  0
 23 34  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3127165

>  <PubChem CID>
44611364

>  <Formula>
C17H10FN3O2S

>  <Molecular Weight>
339.344000

>  <IUPAC Name>
2-[3-(3-fluorophenyl)indazol-1-yl]-1,3-thiazole-4-carboxylic acid

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1=CC=C2C(=C1)C(=NN2C3=NC(=CS3)C(=O)O)C4=CC(=CC=C4)F

>  <Isomeric SMILES>
C1=CC=C2C(=C1)C(=NN2C3=NC(=CS3)C(=O)O)C4=CC(=CC=C4)F

>  <InChI Std. ID>
InChI=1S/C17H10FN3O2S/c18-11-5-3-4-10(8-11)15-12-6-1-2-7-14(12)21(20-15)17-19-13(9-24-17)16(22)23/h1-9H,(H,22,23)

>  <InChI Key>
BPWAIGXBRGNTNX-UHFFFAOYSA-N

