
 CHEMBL1202939

 40 40  0  0  0  0  0  0  0  0999 V2000
    3.4385   -0.5733    2.7688 C   0  0  0  0  0
    3.6774   -0.1591    1.3754 N   0  0  0  0  0
    2.7134    0.8971    1.0117 C   0  0  0  0  0
    5.0821    0.2898    1.2318 C   0  0  0  0  0
    5.4666    0.6063   -0.2255 C   0  0  0  0  0
    6.9421    1.0368   -0.3106 C   0  0  0  0  0
    7.3367    1.3999   -1.6698 N   0  0  0  0  0
    8.3662    0.6706   -2.3759 C   0  0  0  0  0
    8.6476    1.5050   -3.9847 S   0  0  0  0  0
    7.3492    2.7461   -3.6785 C   0  0  0  0  0
    6.8190    2.4637   -2.3243 C   0  0  0  0  0
    5.9638    3.1789   -1.8234 O   0  0  0  0  0
    7.9535   -0.7627   -2.6155 C   0  0  0  0  0
    8.7333   -1.8158   -2.1074 C   0  0  0  0  0
    8.3610   -3.1432   -2.3404 C   0  0  0  0  0
    7.2107   -3.4298   -3.0809 C   0  0  0  0  0
    6.4283   -2.3888   -3.5874 C   0  0  0  0  0
    6.7949   -1.0598   -3.3568 C   0  0  0  0  0
    6.8547   -4.7180   -3.3086 F   0  0  0  0  0
   -0.2281    3.4803    2.3296 Cl  0  0  0  0  0
    4.1233   -1.4009    3.0502 H   0  0  0  0  0
    2.4011   -0.9577    2.8853 H   0  0  0  0  0
    3.5876    0.2756    3.4732 H   0  0  0  0  0
    2.7325    1.0860   -0.0794 H   0  0  0  0  0
    2.9201    1.8417    1.5616 H   0  0  0  0  0
    1.6744    0.5719    1.2387 H   0  0  0  0  0
    5.7580   -0.5230    1.5808 H   0  0  0  0  0
    5.2666    1.1860    1.8674 H   0  0  0  0  0
    5.3026   -0.2907   -0.8605 H   0  0  0  0  0
    4.8310    1.4283   -0.5988 H   0  0  0  0  0
    7.5701    0.1938    0.0543 H   0  0  0  0  0
    7.1249    1.9060    0.3585 H   0  0  0  0  0
    9.3068    0.7358   -1.7863 H   0  0  0  0  0
    7.7971    3.7623   -3.6886 H   0  0  0  0  0
    6.5327    2.6522   -4.4239 H   0  0  0  0  0
    9.6288   -1.6082   -1.5352 H   0  0  0  0  0
    8.9671   -3.9500   -1.9485 H   0  0  0  0  0
    5.5379   -2.6104   -4.1620 H   0  0  0  0  0
    6.1820   -0.2621   -3.7568 H   0  0  0  0  0
   -0.8584    2.5834    3.1607 H   0  0  0  0  0
  1  2  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 24  1  0  0  0
  3 25  1  0  0  0
  3 26  1  0  0  0
  4  5  1  0  0  0
  4 27  1  0  0  0
  4 28  1  0  0  0
  5  6  1  0  0  0
  5 29  1  0  0  0
  5 30  1  0  0  0
  6  7  1  0  0  0
  6 31  1  0  0  0
  6 32  1  0  0  0
  7 11  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 13  1  0  0  0
  8 33  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 34  1  0  0  0
 10 35  1  0  0  0
 11 12  2  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 36  1  0  0  0
 15 16  2  0  0  0
 15 37  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  2  0  0  0
 17 38  1  0  0  0
 18 39  1  0  0  0
 20 40  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1202939

>  <PubChem CID>
2872049

>  <Formula>
C14H20ClFN2OS

>  <Molecular Weight>
318.835000

>  <IUPAC Name>
3-[3-(dimethylamino)propyl]-2-(4-fluorophenyl)-1,3-thiazolidin-4-one;hydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CN(C)CCCN1C(SCC1=O)C2=CC=C(C=C2)F.Cl

>  <Isomeric SMILES>
CN(C)CCCN1C(SCC1=O)C2=CC=C(C=C2)F.Cl

>  <InChI Std. ID>
InChI=1S/C14H19FN2OS.ClH/c1-16(2)8-3-9-17-13(18)10-19-14(17)11-4-6-12(15)7-5-11;/h4-7,14H,3,8-10H2,1-2H3;1H

>  <InChI Key>
BMMXKEZIZIATHR-UHFFFAOYSA-N

