
 CHEMBL3423095

 35 38  0  0  0  0  0  0  0  0999 V2000
    0.5253    0.8614   -1.0390 C   0  0  0  0  0
   -0.3040   -0.3938   -1.0144 C   0  0  0  0  0
    1.0342   -0.3417   -0.2861 C   0  0  0  0  0
    0.9886   -0.4363    1.1996 C   0  0  0  0  0
    0.5429    0.5015    1.8605 O   0  0  0  0  0
    1.3361   -1.5976    1.8387 N   0  0  0  0  0
    1.9424   -2.6833    1.2780 C   0  0  0  0  0
    2.4063   -2.8226    0.0680 N   0  0  0  0  0
    2.9888   -4.0680   -0.0700 C   0  0  0  0  0
    3.6243   -4.5560   -1.2286 C   0  0  0  0  0
    4.1666   -5.8439   -1.2306 C   0  0  0  0  0
    4.0734   -6.6485   -0.0986 C   0  0  0  0  0
    3.4496   -6.1859    1.0652 C   0  0  0  0  0
    2.9209   -4.8848    1.0613 C   0  0  0  0  0
    2.1335   -4.0134    2.3265 S   0  0  0  0  0
   -0.4525   -1.2970   -2.2124 C   0  0  0  0  0
   -0.7600   -0.8003   -3.4871 C   0  0  0  0  0
   -0.9446   -1.6656   -4.5634 C   0  0  0  0  0
   -0.8364   -3.0411   -4.4077 C   0  0  0  0  0
   -0.5365   -3.5604   -3.1536 C   0  0  0  0  0
   -0.3502   -2.6942   -2.0722 C   0  0  0  0  0
   -1.2418   -1.1624   -5.7690 F   0  0  0  0  0
    1.0478    1.1318   -1.9499 H   0  0  0  0  0
    0.1808    1.7156   -0.4663 H   0  0  0  0  0
   -1.1977   -0.3299   -0.3931 H   0  0  0  0  0
    1.9102   -0.7725   -0.7563 H   0  0  0  0  0
    1.1448   -1.6262    2.8285 H   0  0  0  0  0
    3.6917   -3.9228   -2.1083 H   0  0  0  0  0
    4.6633   -6.2143   -2.1249 H   0  0  0  0  0
    4.4969   -7.6507   -0.1183 H   0  0  0  0  0
    3.3848   -6.8155    1.9468 H   0  0  0  0  0
   -0.8684    0.2680   -3.6499 H   0  0  0  0  0
   -0.9920   -3.6950   -5.2590 H   0  0  0  0  0
   -0.4526   -4.6342   -3.0091 H   0  0  0  0  0
   -0.1266   -3.1174   -1.0947 H   0  0  0  0  0
  1  3  1  0  0  0
  1  2  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2  3  1  0  0  0
  2 16  1  0  0  0
  2 25  1  0  0  0
  3  4  1  0  0  0
  3 26  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  1  0  0  0
  6 27  1  0  0  0
  7 15  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  9 14  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 28  1  0  0  0
 11 12  2  0  0  0
 11 29  1  0  0  0
 12 13  1  0  0  0
 12 30  1  0  0  0
 13 14  2  0  0  0
 13 31  1  0  0  0
 14 15  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 18 19  2  0  0  0
 18 22  1  0  0  0
 19 20  1  0  0  0
 19 33  1  0  0  0
 20 21  2  0  0  0
 20 34  1  0  0  0
 21 35  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3423095

>  <PubChem CID>
118736166

>  <Formula>
C17H13FN2OS

>  <Molecular Weight>
312.362000

>  <IUPAC Name>
(1S,2S)-N-(1,3-benzothiazol-2-yl)-2-(3-fluorophenyl)cyclopropane-1-carboxamide

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1C(C1C(=O)NC2=NC3=CC=CC=C3S2)C4=CC(=CC=C4)F

>  <Isomeric SMILES>
C1[C@@H]([C@H]1C(=O)NC2=NC3=CC=CC=C3S2)C4=CC(=CC=C4)F

>  <InChI Std. ID>
InChI=1S/C17H13FN2OS/c18-11-5-3-4-10(8-11)12-9-13(12)16(21)20-17-19-14-6-1-2-7-15(14)22-17/h1-8,12-13H,9H2,(H,19,20,21)/t12-,13+/m1/s1

>  <InChI Key>
BFDUVPUOBMFVEJ-OLZOCXBDSA-N

