
 CBDivE_014929

 43 45  0  0  0  0  0  0  0  0999 V2000
    4.4170    4.4235    4.7469 C   0  0  0  0  0
    4.8355    3.1569    4.2528 O   0  0  0  0  0
    4.6726    2.9569    2.9089 C   0  0  0  0  0
    3.7843    3.6456    2.0872 C   0  0  0  0  0
    3.7321    3.3596    0.7202 C   0  0  0  0  0
    4.5714    2.3880    0.1707 C   0  0  0  0  0
    5.4505    1.6693    0.9892 C   0  0  0  0  0
    5.4783    1.9550    2.3631 C   0  0  0  0  0
    6.3714    0.6216    0.4049 C   0  0  0  0  0
    7.5703    1.1845   -0.2417 N   0  0  0  0  0
    8.4892    1.8487    0.7056 C   0  0  0  0  0
    9.1407    0.9203    1.7535 C   0  0  0  0  0
    9.7749   -0.2820    1.1596 N   0  0  0  0  0
    9.0250   -0.9060    0.0402 C   0  0  0  0  0
    8.3555    0.1218   -0.9040 C   0  0  0  0  0
   10.4147   -1.1719    2.0524 C   0  0  0  0  0
   10.9074   -2.4227    1.6252 C   0  0  0  0  0
   11.5432   -3.3146    2.4992 C   0  0  0  0  0
   11.7183   -2.9653    3.8260 C   0  0  0  0  0
   11.2793   -1.7380    4.2886 C   0  0  0  0  0
   10.6441   -0.8528    3.4080 C   0  0  0  0  0
   12.3247   -3.8150    4.6645 F   0  0  0  0  0
    4.7894    4.5211    5.7707 H   0  0  0  0  0
    3.3255    4.4859    4.7804 H   0  0  0  0  0
    4.8428    5.2437    4.1593 H   0  0  0  0  0
    3.1150    4.4029    2.4795 H   0  0  0  0  0
    3.0392    3.8994    0.0784 H   0  0  0  0  0
    4.5375    2.1912   -0.8993 H   0  0  0  0  0
    6.1522    1.4111    3.0204 H   0  0  0  0  0
    5.7894    0.0680   -0.3454 H   0  0  0  0  0
    6.6170   -0.1151    1.1791 H   0  0  0  0  0
    7.9894    2.6811    1.2134 H   0  0  0  0  0
    9.2897    2.3234    0.1221 H   0  0  0  0  0
    9.8985    1.5217    2.2710 H   0  0  0  0  0
    8.3865    0.6149    2.4885 H   0  0  0  0  0
    9.6991   -1.4924   -0.5927 H   0  0  0  0  0
    8.2618   -1.5837    0.4423 H   0  0  0  0  0
    9.1408    0.6049   -1.5021 H   0  0  0  0  0
    7.7275   -0.4080   -1.6312 H   0  0  0  0  0
   10.8256   -2.7365    0.5904 H   0  0  0  0  0
   11.9060   -4.2729    2.1425 H   0  0  0  0  0
   11.4317   -1.4678    5.3281 H   0  0  0  0  0
   10.3279    0.0970    3.8278 H   0  0  0  0  0
  1  2  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 26  1  0  0  0
  5  6  2  0  0  0
  5 27  1  0  0  0
  6  7  1  0  0  0
  6 28  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  8 29  1  0  0  0
  9 10  1  0  0  0
  9 30  1  0  0  0
  9 31  1  0  0  0
 10 15  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 32  1  0  0  0
 11 33  1  0  0  0
 12 13  1  0  0  0
 12 34  1  0  0  0
 12 35  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 14 15  1  0  0  0
 14 36  1  0  0  0
 14 37  1  0  0  0
 15 38  1  0  0  0
 15 39  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 40  1  0  0  0
 18 19  2  0  0  0
 18 41  1  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 20 21  2  0  0  0
 20 42  1  0  0  0
 21 43  1  0  0  0
M  END

>  <Chemical Name>
CBDivE_014929

>  <PubChem CID>
763287

>  <Formula>
C18H21FN2O

>  <Molecular Weight>
300.377000

>  <IUPAC Name>
1-(4-fluorophenyl)-4-[(3-methoxyphenyl)methyl]piperazine

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
COC1=CC=CC(=C1)CN2CCN(CC2)C3=CC=C(C=C3)F

>  <Isomeric SMILES>
COC1=CC=CC(=C1)CN2CCN(CC2)C3=CC=C(C=C3)F

>  <InChI Std. ID>
InChI=1S/C18H21FN2O/c1-22-18-4-2-3-15(13-18)14-20-9-11-21(12-10-20)17-7-5-16(19)6-8-17/h2-8,13H,9-12,14H2,1H3

>  <InChI Key>
AQBOICQBLRHHOK-UHFFFAOYSA-N

