
 CHEMBL2392141

 35 37  0  0  0  0  0  0  0  0999 V2000
    0.0456    1.5010    1.6292 C   0  0  0  0  0
   -0.6982    0.4486    2.1617 C   0  0  0  0  0
   -0.4146   -0.8586    1.7776 C   0  0  0  0  0
    0.6106   -1.1022    0.8654 C   0  0  0  0  0
    1.4221   -0.0662    0.3720 C   0  0  0  0  0
    1.1001    1.2426    0.7458 C   0  0  0  0  0
    2.4689   -0.2420   -0.5556 N   0  0  0  0  0
    3.3936   -1.1232   -0.3789 C   0  0  0  0  0
    4.3285   -1.3310   -1.3437 N   0  0  0  0  0
    5.0080   -2.5158   -1.2956 C   0  0  0  0  0
    5.7364   -2.9480   -2.1784 O   0  0  0  0  0
    4.5979   -3.2610   -0.0756 C   0  0  0  0  0
    4.7375   -4.5890    0.0330 C   0  0  0  0  0
    4.0296   -5.3857    1.0386 C   0  0  0  0  0
    4.6459   -5.7667    2.2321 C   0  0  0  0  0
    3.9208   -6.4790    3.1939 C   0  0  0  0  0
    2.5753   -6.8043    2.9713 C   0  0  0  0  0
    1.9610   -6.4293    1.7729 C   0  0  0  0  0
    2.6874   -5.7258    0.8108 C   0  0  0  0  0
    1.8394   -7.5377    4.0270 C   0  0  0  0  0
    2.3306   -8.0435    5.0182 O   0  0  0  0  0
    0.5127   -7.5741    3.8070 O   0  0  0  0  0
    3.6860   -2.2142    0.9456 S   0  0  0  0  0
    0.7908   -2.3669    0.4515 F   0  0  0  0  0
   -0.1974    2.5271    1.8953 H   0  0  0  0  0
   -1.5090    0.6484    2.8576 H   0  0  0  0  0
   -0.9912   -1.6911    2.1679 H   0  0  0  0  0
    1.6663    2.0721    0.3293 H   0  0  0  0  0
    4.3210   -0.7845   -2.1893 H   0  0  0  0  0
    5.2692   -5.1549   -0.7277 H   0  0  0  0  0
    5.6814   -5.5012    2.4303 H   0  0  0  0  0
    4.4046   -6.7665    4.1253 H   0  0  0  0  0
    0.9185   -6.6703    1.5797 H   0  0  0  0  0
    2.1898   -5.4250   -0.1097 H   0  0  0  0  0
    0.1582   -8.0514    4.5861 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  5  1  0  0  0
  4 24  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  6 28  1  0  0  0
  7  8  2  0  0  0
  8 23  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 29  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 23  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 13 30  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 31  1  0  0  0
 16 17  2  0  0  0
 16 32  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  2  0  0  0
 18 33  1  0  0  0
 19 34  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 35  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2392141

>  <PubChem CID>
135468531

>  <Formula>
C17H11FN2O3S

>  <Molecular Weight>
342.344000

>  <IUPAC Name>
4-[(Z)-[2-(2-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1=CC=C(C(=C1)N=C2NC(=O)C(=CC3=CC=C(C=C3)C(=O)O)S2)F

>  <Isomeric SMILES>
C1=CC=C(C(=C1)N=C2NC(=O)/C(=C/C3=CC=C(C=C3)C(=O)O)/S2)F

>  <InChI Std. ID>
InChI=1S/C17H11FN2O3S/c18-12-3-1-2-4-13(12)19-17-20-15(21)14(24-17)9-10-5-7-11(8-6-10)16(22)23/h1-9H,(H,22,23)(H,19,20,21)/b14-9-

>  <InChI Key>
SYCKPHBALHXMIR-ZROIWOOFSA-N

