
 CHEMBL2158244

 30 32  0  0  0  0  0  0  0  0999 V2000
   -1.1554    0.7342   -1.8763 C   0  0  0  0  0
    0.1391    1.2461   -1.9987 C   0  0  0  0  0
    1.0167    1.1538   -0.9261 C   0  0  0  0  0
    0.6256    0.5629    0.2682 C   0  0  0  0  0
   -0.6688    0.0510    0.3939 C   0  0  0  0  0
   -1.5705    0.1236   -0.6811 C   0  0  0  0  0
   -2.9660   -0.4412   -0.5553 C   0  0  0  0  0
   -4.1497    0.7928    0.0809 S   0  0  0  0  0
   -5.6611   -0.1579    0.0048 C   0  0  0  0  0
   -5.8093   -1.3378    0.7457 C   0  0  0  0  0
   -7.0132   -2.0090    0.6375 C   0  0  0  0  0
   -8.0494   -1.5465   -0.1565 C   0  0  0  0  0
   -7.9414   -0.3800   -0.8831 C   0  0  0  0  0
   -6.7303    0.3200   -0.7916 C   0  0  0  0  0
   -9.1534   -2.4985   -0.0374 C   0  0  0  0  0
  -10.2204   -2.4178   -0.6103 O   0  0  0  0  0
   -8.7310   -3.4689    0.8203 N   0  0  0  0  0
   -7.4620   -3.2527    1.2625 C   0  0  0  0  0
   -6.7996   -3.9377    2.0142 O   0  0  0  0  0
    2.2590    1.6432   -1.0456 F   0  0  0  0  0
   -1.8375    0.8133   -2.7197 H   0  0  0  0  0
    0.4655    1.7152   -2.9206 H   0  0  0  0  0
    1.3278    0.5052    1.0938 H   0  0  0  0  0
   -0.9683   -0.4059    1.3350 H   0  0  0  0  0
   -2.9452   -1.3144    0.1054 H   0  0  0  0  0
   -3.3080   -0.7921   -1.5367 H   0  0  0  0  0
   -5.0267   -1.7195    1.3925 H   0  0  0  0  0
   -8.7614   -0.0204   -1.4964 H   0  0  0  0  0
   -6.6181    1.2496   -1.3495 H   0  0  0  0  0
   -9.2881   -4.2657    1.0837 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  1 21  1  0  0  0
  2  3  1  0  0  0
  2 22  1  0  0  0
  3  4  2  0  0  0
  3 20  1  0  0  0
  4  5  1  0  0  0
  4 23  1  0  0  0
  5  6  2  0  0  0
  5 24  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 25  1  0  0  0
  7 26  1  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 27  1  0  0  0
 11 18  1  0  0  0
 11 12  2  0  0  0
 12 15  1  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 13 28  1  0  0  0
 14 29  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 18  1  0  0  0
 17 30  1  0  0  0
 18 19  2  0  0  0
M  END

>  <Chemical Name>
CHEMBL2158244

>  <PubChem CID>
71451363

>  <Formula>
C15H10FNO2S

>  <Molecular Weight>
287.308000

>  <IUPAC Name>
5-[(4-fluorophenyl)methylsulfanyl]isoindole-1,3-dione

>  <XlogP>
2.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1=CC(=CC=C1CSC2=CC3=C(C=C2)C(=O)NC3=O)F

>  <Isomeric SMILES>
C1=CC(=CC=C1CSC2=CC3=C(C=C2)C(=O)NC3=O)F

>  <InChI Std. ID>
InChI=1S/C15H10FNO2S/c16-10-3-1-9(2-4-10)8-20-11-5-6-12-13(7-11)15(19)17-14(12)18/h1-7H,8H2,(H,17,18,19)

>  <InChI Key>
AOGCOHJURUZUAZ-UHFFFAOYSA-N

