
 CHEMBL1688373

 51 53  0  0  0  0  0  0  0  0999 V2000
    8.6344    4.1410   -1.4137 C   0  0  0  0  0
    8.1325    3.1314   -0.5358 O   0  0  0  0  0
    6.7942    2.8960   -0.5896 C   0  0  0  0  0
    5.9816    3.5177   -1.2530 O   0  0  0  0  0
    6.4990    1.7485    0.3045 C   0  0  0  0  0
    7.3355    0.6213    0.0991 C   0  0  0  0  0
    7.1477   -0.5578    0.8063 C   0  0  0  0  0
    6.1148   -0.6269    1.7209 C   0  0  0  0  0
    5.2791    0.4802    1.9237 C   0  0  0  0  0
    5.4289    1.7128    1.2369 C   0  0  0  0  0
    4.5202    2.7768    1.4741 N   0  0  0  0  0
    5.1169    4.1051    1.7863 C   0  0  0  0  0
    4.0498    5.2276    1.7815 C   0  0  0  0  0
    2.9147    4.9017    2.6525 N   0  0  0  0  0
    2.3048    3.6100    2.3497 C   0  0  0  0  0
    3.3390    2.4749    2.3319 C   0  0  0  0  0
    2.2531    5.7797    3.4935 C   0  0  0  0  0
    1.2080    5.4718    4.0746 O   0  0  0  0  0
    2.8452    7.1791    3.7078 C   0  0  0  0  0
    2.6224    8.0911    2.6422 O   0  0  0  0  0
    1.2362    8.4337    2.5245 C   0  0  0  0  0
    1.0295    9.5536    1.5318 C   0  0  0  0  0
    1.9060    9.7622    0.4584 C   0  0  0  0  0
    1.6624   10.7737   -0.4734 C   0  0  0  0  0
    0.5336   11.5814   -0.3502 C   0  0  0  0  0
   -0.3536   11.3781    0.7041 C   0  0  0  0  0
   -0.1099   10.3678    1.6368 C   0  0  0  0  0
    8.7033    5.0867   -0.8708 H   0  0  0  0  0
    8.0270    4.2588   -2.3152 H   0  0  0  0  0
    9.6417    3.8429   -1.7220 H   0  0  0  0  0
    8.1344    0.6599   -0.6397 H   0  0  0  0  0
    7.7940   -1.4137    0.6343 H   0  0  0  0  0
    5.9424   -1.5427    2.2809 H   0  0  0  0  0
    4.4968    0.3357    2.6632 H   0  0  0  0  0
    5.8918    4.4022    1.0801 H   0  0  0  0  0
    5.5839    4.0571    2.7780 H   0  0  0  0  0
    4.5158    6.1725    2.0651 H   0  0  0  0  0
    3.6438    5.3564    0.7703 H   0  0  0  0  0
    1.5222    3.3657    3.0762 H   0  0  0  0  0
    1.8236    3.7017    1.3689 H   0  0  0  0  0
    3.6772    2.3050    3.3629 H   0  0  0  0  0
    2.8219    1.5769    1.9725 H   0  0  0  0  0
    3.9233    7.0920    3.8750 H   0  0  0  0  0
    2.4416    7.5895    4.6424 H   0  0  0  0  0
    0.8621    8.7536    3.5049 H   0  0  0  0  0
    0.6675    7.5610    2.1850 H   0  0  0  0  0
    2.7871    9.1348    0.3430 H   0  0  0  0  0
    2.3530   10.9268   -1.2983 H   0  0  0  0  0
    0.3433   12.3651   -1.0784 H   0  0  0  0  0
   -1.2383   12.0024    0.7979 H   0  0  0  0  0
   -0.8194   10.2169    2.4477 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 31  1  0  0  0
  7  8  2  0  0  0
  7 32  1  0  0  0
  8  9  1  0  0  0
  8 33  1  0  0  0
  9 10  2  0  0  0
  9 34  1  0  0  0
 10 11  1  0  0  0
 11 16  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 35  1  0  0  0
 12 36  1  0  0  0
 13 14  1  0  0  0
 13 37  1  0  0  0
 13 38  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  1  0  0  0
 15 39  1  0  0  0
 15 40  1  0  0  0
 16 41  1  0  0  0
 16 42  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 20  1  0  0  0
 19 43  1  0  0  0
 19 44  1  0  0  0
 20 21  1  0  0  0
 21 22  1  0  0  0
 21 45  1  0  0  0
 21 46  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 47  1  0  0  0
 24 25  2  0  0  0
 24 48  1  0  0  0
 25 26  1  0  0  0
 25 49  1  0  0  0
 26 27  2  0  0  0
 26 50  1  0  0  0
 27 51  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1688373

>  <PubChem CID>
53326442

>  <Formula>
C21H24N2O4

>  <Molecular Weight>
368.433000

>  <IUPAC Name>
methyl 2-[4-(2-phenylmethoxyacetyl)piperazin-1-yl]benzoate

>  <XlogP>
2.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
COC(=O)C1=CC=CC=C1N2CCN(CC2)C(=O)COCC3=CC=CC=C3

>  <Isomeric SMILES>
COC(=O)C1=CC=CC=C1N2CCN(CC2)C(=O)COCC3=CC=CC=C3

>  <InChI Std. ID>
InChI=1S/C21H24N2O4/c1-26-21(25)18-9-5-6-10-19(18)22-11-13-23(14-12-22)20(24)16-27-15-17-7-3-2-4-8-17/h2-10H,11-16H2,1H3

>  <InChI Key>
AXXDRLJMHXYFJW-UHFFFAOYSA-N

