
 [4-(4-Fluoro-benzyl)-piperazin-1-yl]-furan-2-yl-methanone

 46 47  0  0  0  0  0  0  0  0999 V2000
    1.3887    0.9214    0.4119 C   0  0  0  0  0
    0.4392    0.9219   -0.7982 C   0  0  0  0  0
    0.5119   -0.2799   -1.6431 N   0  0  0  0  0
    0.8601   -1.5446   -0.9806 C   0  0  0  0  0
    1.7954   -1.4088    0.2363 C   0  0  0  0  0
    1.4212   -0.3369    1.1810 N   0  0  0  0  0
    0.1446   -0.6529    1.8468 C   0  0  0  0  0
   -0.3308    0.4056    2.8197 C   0  0  0  0  0
    0.4147    0.7109    3.9688 C   0  0  0  0  0
   -0.0343    1.6862    4.8604 C   0  0  0  0  0
   -1.2251    2.3555    4.6039 C   0  0  0  0  0
   -1.9776    2.0701    3.4717 C   0  0  0  0  0
   -1.5331    1.0938    2.5805 C   0  0  0  0  0
   -1.6548    3.2917    5.4597 F   0  0  0  0  0
   -0.1728   -0.4069   -2.8715 C   0  0  0  0  0
   -0.2538   -1.5220   -3.3967 O   0  0  0  0  0
   -0.7418    0.7538   -3.5482 C   0  0  0  0  0
   -1.2263    0.8534   -4.8430 C   0  0  0  0  0
   -1.6291    2.1954   -5.0392 C   0  0  0  0  0
   -1.4011    2.8348   -3.8464 C   0  0  0  0  0
   -0.8768    1.9727   -2.9406 O   0  0  0  0  0
    2.4605    2.2541   -4.2130 C   0  0  0  0  0
    2.3319    1.7598   -5.3144 O   0  0  0  0  0
    2.2865    3.7654   -3.8757 C   0  0  0  0  0
    2.3132    4.2426   -2.7570 O   0  0  0  0  0
    2.1104    4.5244   -4.9667 O   0  0  0  0  0
    2.7824    1.5213   -3.1376 O   0  0  0  0  0
    2.4078    1.1148    0.0480 H   0  0  0  0  0
    1.1623    1.7766    1.0590 H   0  0  0  0  0
    0.7007    1.7967   -1.3967 H   0  0  0  0  0
   -0.6004    1.0256   -0.4685 H   0  0  0  0  0
   -0.0803   -2.0246   -0.6828 H   0  0  0  0  0
    1.3337   -2.2088   -1.7137 H   0  0  0  0  0
    1.8621   -2.3695    0.7606 H   0  0  0  0  0
    2.8124   -1.2050   -0.1252 H   0  0  0  0  0
    0.2637   -1.5826    2.4200 H   0  0  0  0  0
   -0.6556   -0.8502    1.1243 H   0  0  0  0  0
    1.3520    0.1930    4.1622 H   0  0  0  0  0
    0.5376    1.9291    5.7498 H   0  0  0  0  0
   -2.9036    2.6062    3.2907 H   0  0  0  0  0
   -2.1280    0.8752    1.6960 H   0  0  0  0  0
   -1.2537    0.0443   -5.5613 H   0  0  0  0  0
   -2.0329    2.6388   -5.9386 H   0  0  0  0  0
   -1.5461    3.8487   -3.4994 H   0  0  0  0  0
    2.0382    5.4364   -4.6199 H   0  0  0  0  0
    2.8173    0.6001   -3.4677 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  2 31  1  0  0  0
  3  4  1  0  0  0
  3 15  1  0  0  0
  4  5  1  0  0  0
  4 32  1  0  0  0
  4 33  1  0  0  0
  5  6  1  0  0  0
  5 34  1  0  0  0
  5 35  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 36  1  0  0  0
  7 37  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 38  1  0  0  0
 10 11  2  0  0  0
 10 39  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 12 13  2  0  0  0
 12 40  1  0  0  0
 13 41  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 18  2  0  0  0
 17 21  1  0  0  0
 18 19  1  0  0  0
 18 42  1  0  0  0
 19 20  2  0  0  0
 19 43  1  0  0  0
 20 21  1  0  0  0
 20 44  1  0  0  0
 22 27  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 45  1  0  0  0
 27 46  1  0  0  0
M  END

>  <Chemical Name>
[4-(4-Fluoro-benzyl)-piperazin-1-yl]-furan-2-yl-methanone

>  <PubChem CID>
17366413

>  <Formula>
C18H19FN2O6

>  <Molecular Weight>
378.356000

>  <IUPAC Name>
[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-(furan-2-yl)methanone;oxalic acid

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1CN(CCN1CC2=CC=C(C=C2)F)C(=O)C3=CC=CO3.C(=O)(C(=O)O)O

>  <Isomeric SMILES>
C1CN(CCN1CC2=CC=C(C=C2)F)C(=O)C3=CC=CO3.C(=O)(C(=O)O)O

>  <InChI Std. ID>
InChI=1S/C16H17FN2O2.C2H2O4/c17-14-5-3-13(4-6-14)12-18-7-9-19(10-8-18)16(20)15-2-1-11-21-15;3-1(4)2(5)6/h1-6,11H,7-10,12H2;(H,3,4)(H,5,6)

>  <InChI Key>
CMMTVCQQRPJHJD-UHFFFAOYSA-N

