
 CHEMBL132028

 70 72  0  0  0  0  0  0  0  0999 V2000
    1.8516   11.0554    6.5913 C   0  0  0  0  0
    0.5583   10.6380    6.1692 O   0  0  0  0  0
    0.5128    9.4204    5.5320 C   0  0  0  0  0
    1.4963    9.0808    4.5899 C   0  0  0  0  0
    1.4233    7.8863    3.8699 C   0  0  0  0  0
    0.3623    7.0211    4.1268 C   0  0  0  0  0
   -0.6553    7.3456    5.0394 C   0  0  0  0  0
   -0.5925    8.5650    5.7471 C   0  0  0  0  0
   -1.6592    8.8534    6.5590 O   0  0  0  0  0
   -1.4761    9.7382    7.6535 C   0  0  0  0  0
   -1.6069    6.3615    5.0849 O   0  0  0  0  0
   -2.6971    6.4874    5.9813 C   0  0  0  0  0
    2.4492    7.5539    2.8196 C   0  0  0  0  0
    1.8301    7.4127    1.4276 C   0  0  0  0  0
    2.9420    7.2466    0.4199 C   0  0  0  0  0
    3.3999    6.1182    0.2164 O   0  0  0  0  0
    3.4927    8.3759   -0.1764 N   0  0  0  0  0
    4.8585    8.2192   -0.6911 C   0  0  0  0  0
    5.2990    9.2821   -1.7096 C   0  0  0  0  0
    4.8683   10.6333   -1.3302 N   0  0  0  0  0
    3.4350   10.7093   -1.0433 C   0  0  0  0  0
    3.0620    9.7582    0.1000 C   0  0  0  0  0
    5.6747   11.6823   -0.8837 C   0  0  0  0  0
    5.2088   12.6038   -0.2104 O   0  0  0  0  0
    7.1297   11.7441   -1.2031 C   0  0  0  0  0
    7.6645   11.2459   -2.3905 C   0  0  0  0  0
    9.0416   11.3184   -2.6278 C   0  0  0  0  0
    9.8885   11.9784   -1.7069 C   0  0  0  0  0
    9.3348   12.5809   -0.5604 C   0  0  0  0  0
    7.9635   12.4372   -0.3110 C   0  0  0  0  0
   10.1566   13.3437    0.2274 O   0  0  0  0  0
    9.7046   13.6873    1.5317 C   0  0  0  0  0
   11.2132   11.9989   -2.0746 O   0  0  0  0  0
   12.1949   12.2170   -1.0715 C   0  0  0  0  0
    9.6571   10.7716   -3.7299 O   0  0  0  0  0
    8.8497   10.1060   -4.6880 C   0  0  0  0  0
    2.4110   11.4984    5.7621 H   0  0  0  0  0
    2.4167   10.2369    7.0527 H   0  0  0  0  0
    1.7188   11.8354    7.3505 H   0  0  0  0  0
    2.3114    9.7679    4.3782 H   0  0  0  0  0
    0.2954    6.0721    3.5937 H   0  0  0  0  0
   -0.5451    9.5408    8.1943 H   0  0  0  0  0
   -2.3006    9.5671    8.3527 H   0  0  0  0  0
   -1.5484   10.7781    7.3241 H   0  0  0  0  0
   -3.2971    5.5736    5.8963 H   0  0  0  0  0
   -3.3457    7.3229    5.7014 H   0  0  0  0  0
   -2.3579    6.5516    7.0196 H   0  0  0  0  0
    2.9565    6.6221    3.1037 H   0  0  0  0  0
    3.2332    8.3221    2.8064 H   0  0  0  0  0
    1.1718    8.2478    1.1859 H   0  0  0  0  0
    1.1967    6.5194    1.3716 H   0  0  0  0  0
    4.9832    7.2290   -1.1405 H   0  0  0  0  0
    5.5176    8.2632    0.1832 H   0  0  0  0  0
    6.3796    9.2021   -1.8109 H   0  0  0  0  0
    4.8461    9.0725   -2.6850 H   0  0  0  0  0
    3.1272   11.7305   -0.7986 H   0  0  0  0  0
    2.9062   10.4220   -1.9602 H   0  0  0  0  0
    3.5467   10.0672    1.0333 H   0  0  0  0  0
    1.9814    9.8014    0.2446 H   0  0  0  0  0
    6.9982   10.8179   -3.1291 H   0  0  0  0  0
    7.5042   12.8978    0.5585 H   0  0  0  0  0
   10.5316   14.1872    2.0474 H   0  0  0  0  0
    9.4440   12.7917    2.1068 H   0  0  0  0  0
    8.8665   14.3939    1.4925 H   0  0  0  0  0
   12.3403   13.2885   -0.9100 H   0  0  0  0  0
   13.1421   11.8127   -1.4410 H   0  0  0  0  0
   11.9660   11.6917   -0.1369 H   0  0  0  0  0
    8.1443   10.8012   -5.1546 H   0  0  0  0  0
    8.3284    9.2505   -4.2451 H   0  0  0  0  0
    9.5081    9.7220   -5.4733 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2  3  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 40  1  0  0  0
  5  6  2  0  0  0
  5 13  1  0  0  0
  6  7  1  0  0  0
  6 41  1  0  0  0
  7  8  2  0  0  0
  7 11  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
 10 42  1  0  0  0
 10 43  1  0  0  0
 10 44  1  0  0  0
 11 12  1  0  0  0
 12 45  1  0  0  0
 12 46  1  0  0  0
 12 47  1  0  0  0
 13 14  1  0  0  0
 13 48  1  0  0  0
 13 49  1  0  0  0
 14 15  1  0  0  0
 14 50  1  0  0  0
 14 51  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 22  1  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 18 52  1  0  0  0
 18 53  1  0  0  0
 19 20  1  0  0  0
 19 54  1  0  0  0
 19 55  1  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 21 22  1  0  0  0
 21 56  1  0  0  0
 21 57  1  0  0  0
 22 58  1  0  0  0
 22 59  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
 25 30  1  0  0  0
 25 26  2  0  0  0
 26 27  1  0  0  0
 26 60  1  0  0  0
 27 28  2  0  0  0
 27 35  1  0  0  0
 28 29  1  0  0  0
 28 33  1  0  0  0
 29 30  2  0  0  0
 29 31  1  0  0  0
 30 61  1  0  0  0
 31 32  1  0  0  0
 32 62  1  0  0  0
 32 63  1  0  0  0
 32 64  1  0  0  0
 33 34  1  0  0  0
 34 65  1  0  0  0
 34 66  1  0  0  0
 34 67  1  0  0  0
 35 36  1  0  0  0
 36 68  1  0  0  0
 36 69  1  0  0  0
 36 70  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL132028

>  <PubChem CID>
10345945

>  <Formula>
C26H34N2O8

>  <Molecular Weight>
502.564000

>  <IUPAC Name>
1-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)propan-1-one

>  <XlogP>
2.4

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
COC1=CC(=CC(=C1OC)OC)CCC(=O)N2CCN(CC2)C(=O)C3=CC(=C(C(=C3)OC)OC)OC

>  <Isomeric SMILES>
COC1=CC(=CC(=C1OC)OC)CCC(=O)N2CCN(CC2)C(=O)C3=CC(=C(C(=C3)OC)OC)OC

>  <InChI Std. ID>
InChI=1S/C26H34N2O8/c1-31-19-13-17(14-20(32-2)24(19)35-5)7-8-23(29)27-9-11-28(12-10-27)26(30)18-15-21(33-3)25(36-6)22(16-18)34-4/h13-16H,7-12H2,1-6H3

>  <InChI Key>
BEXOIRFAZJTTKE-UHFFFAOYSA-N

