
 CHEMBL2420770

 36 38  0  0  0  0  0  0  0  0999 V2000
    0.5944    0.9724   -0.7867 C   0  0  0  0  0
   -0.9439    0.9413   -0.9556 C   0  0  0  0  0
   -1.4710   -0.3406   -1.4865 N   0  0  0  0  0
   -0.7540   -1.5681   -1.0585 C   0  0  0  0  0
    0.7688   -1.3780   -0.9057 C   0  0  0  0  0
    1.1851   -0.2046   -0.1126 N   0  0  0  0  0
    0.7392   -0.2727    1.2937 C   0  0  0  0  0
    1.3263   -1.4387    2.0444 C   0  0  0  0  0
    2.6552   -1.7199    2.2979 C   0  0  0  0  0
    2.8234   -2.9209    3.0463 C   0  0  0  0  0
    1.6185   -3.5157    3.3446 C   0  0  0  0  0
    0.2953   -2.6249    2.7344 S   0  0  0  0  0
   -2.8877   -0.4581   -1.5508 C   0  0  0  0  0
   -3.4976   -1.6943   -1.8563 C   0  0  0  0  0
   -4.8900   -1.8609   -1.9006 C   0  0  0  0  0
   -5.7326   -0.7839   -1.6641 C   0  0  0  0  0
   -5.1769    0.4605   -1.4019 C   0  0  0  0  0
   -3.7873    0.6176   -1.3571 C   0  0  0  0  0
   -3.3491    1.8597   -1.0932 F   0  0  0  0  0
    1.0529    1.0628   -1.7811 H   0  0  0  0  0
    0.8818    1.8880   -0.2543 H   0  0  0  0  0
   -1.1961    1.7526   -1.6492 H   0  0  0  0  0
   -1.3993    1.1594    0.0184 H   0  0  0  0  0
   -1.1732   -1.9305   -0.1124 H   0  0  0  0  0
   -0.8783   -2.3563   -1.8093 H   0  0  0  0  0
    1.2126   -2.2961   -0.5030 H   0  0  0  0  0
    1.2076   -1.2792   -1.9088 H   0  0  0  0  0
   -0.3532   -0.2836    1.3813 H   0  0  0  0  0
    1.0750    0.6379    1.8082 H   0  0  0  0  0
    3.4672   -1.0922    1.9494 H   0  0  0  0  0
    3.7800   -3.3281    3.3480 H   0  0  0  0  0
    1.4492   -4.4305    3.8951 H   0  0  0  0  0
   -2.9038   -2.5755   -2.0774 H   0  0  0  0  0
   -5.3082   -2.8394   -2.1251 H   0  0  0  0  0
   -6.8109   -0.9103   -1.6938 H   0  0  0  0  0
   -5.8123    1.3232   -1.2264 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 20  1  0  0  0
  1 21  1  0  0  0
  2  3  1  0  0  0
  2 22  1  0  0  0
  2 23  1  0  0  0
  3  4  1  0  0  0
  3 13  1  0  0  0
  4  5  1  0  0  0
  4 24  1  0  0  0
  4 25  1  0  0  0
  5  6  1  0  0  0
  5 26  1  0  0  0
  5 27  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 28  1  0  0  0
  7 29  1  0  0  0
  8  9  2  0  0  0
  8 12  1  0  0  0
  9 10  1  0  0  0
  9 30  1  0  0  0
 10 11  2  0  0  0
 10 31  1  0  0  0
 11 12  1  0  0  0
 11 32  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 33  1  0  0  0
 15 16  2  0  0  0
 15 34  1  0  0  0
 16 17  1  0  0  0
 16 35  1  0  0  0
 17 18  2  0  0  0
 17 36  1  0  0  0
 18 19  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2420770

>  <PubChem CID>
763194

>  <Formula>
C15H17FN2S

>  <Molecular Weight>
276.373000

>  <IUPAC Name>
1-(2-fluorophenyl)-4-(thiophen-2-ylmethyl)piperazine

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CN(CCN1CC2=CC=CS2)C3=CC=CC=C3F

>  <Isomeric SMILES>
C1CN(CCN1CC2=CC=CS2)C3=CC=CC=C3F

>  <InChI Std. ID>
InChI=1S/C15H17FN2S/c16-14-5-1-2-6-15(14)18-9-7-17(8-10-18)12-13-4-3-11-19-13/h1-6,11H,7-10,12H2

>  <InChI Key>
ABPMRHGOCCQDFC-UHFFFAOYSA-N

