
 CHEMBL43789

 74 76  0  0  0  0  0  0  0  0999 V2000
    4.4465    9.5123    2.3304 C   0  0  0  0  0
    5.5401    8.8455    1.5116 C   0  0  0  0  0
    5.1361    7.4376    1.0726 C   0  0  0  0  0
    6.2463    6.7737    0.2555 C   0  0  0  0  0
    5.8587    5.3538   -0.1707 C   0  0  0  0  0
    6.9545    4.6754   -0.9922 C   0  0  0  0  0
    8.1473    4.4264   -0.2099 N   0  0  0  0  0
    9.3580    4.1252   -0.8016 C   0  0  0  0  0
    9.5036    3.9863   -2.0124 O   0  0  0  0  0
   10.5028    3.9393    0.2057 C   0  0  0  0  0
   11.7651    4.4929   -0.2656 N   0  0  0  0  0
   12.5194    3.7500   -1.2789 C   0  0  0  0  0
   14.0079    4.1020   -1.2179 C   0  0  0  0  0
   14.8999    3.3753   -1.6410 O   0  0  0  0  0
   14.2841    5.3703   -0.7567 N   0  0  0  0  0
   13.2432    6.3967   -0.8387 C   0  0  0  0  0
   11.9590    5.8715   -0.1517 C   0  0  0  0  0
   11.1235    6.6125    0.3633 O   0  0  0  0  0
   13.6661    7.7307   -0.1990 C   0  0  0  0  0
   14.9260    8.3124   -0.8004 C   0  0  0  0  0
   16.1555    8.1428   -0.1573 C   0  0  0  0  0
   17.3342    8.6175   -0.7412 C   0  0  0  0  0
   17.3290    9.2693   -1.9872 C   0  0  0  0  0
   16.0814    9.4624   -2.6044 C   0  0  0  0  0
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   18.5939    9.7020   -2.6273 C   0  0  0  0  0
   19.7367    8.8857   -2.5738 C   0  0  0  0  0
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   21.0285   10.4992   -3.8470 C   0  0  0  0  0
   19.8980   11.3316   -3.9299 C   0  0  0  0  0
   18.7017   10.9286   -3.3102 C   0  0  0  0  0
   20.0465   12.5337   -4.5732 O   0  0  0  0  0
   18.8661   13.2318   -4.9468 C   0  0  0  0  0
   22.2732   10.8271   -4.3335 O   0  0  0  0  0
   22.2920   11.3238   -5.6663 C   0  0  0  0  0
   22.0704    8.4920   -3.1217 O   0  0  0  0  0
   22.3079    7.8357   -1.8806 C   0  0  0  0  0
    4.7586   10.5173    2.6316 H   0  0  0  0  0
    4.2297    8.9384    3.2370 H   0  0  0  0  0
    3.5222    9.6030    1.7510 H   0  0  0  0  0
    6.4579    8.7999    2.1094 H   0  0  0  0  0
    5.7570    9.4619    0.6314 H   0  0  0  0  0
    4.2177    7.4867    0.4752 H   0  0  0  0  0
    4.9150    6.8272    1.9568 H   0  0  0  0  0
    7.1653    6.7480    0.8529 H   0  0  0  0  0
    6.4580    7.3777   -0.6352 H   0  0  0  0  0
    4.9424    5.3950   -0.7719 H   0  0  0  0  0
    5.6352    4.7508    0.7180 H   0  0  0  0  0
    7.2185    5.2800   -1.8670 H   0  0  0  0  0
    6.6003    3.7041   -1.3546 H   0  0  0  0  0
    8.1047    4.5521    0.7939 H   0  0  0  0  0
   10.6297    2.8688    0.3987 H   0  0  0  0  0
   10.2451    4.4202    1.1567 H   0  0  0  0  0
   12.1373    3.9959   -2.2738 H   0  0  0  0  0
   12.4173    2.6787   -1.0796 H   0  0  0  0  0
   15.2482    5.6412   -0.9148 H   0  0  0  0  0
   13.0101    6.5402   -1.9018 H   0  0  0  0  0
   13.8071    7.5982    0.8822 H   0  0  0  0  0
   12.8599    8.4695   -0.2997 H   0  0  0  0  0
   16.2121    7.6272    0.7997 H   0  0  0  0  0
   18.2689    8.4661   -0.2043 H   0  0  0  0  0
   16.0176    9.9608   -3.5696 H   0  0  0  0  0
   13.9530    9.1546   -2.5400 H   0  0  0  0  0
   19.6663    7.9106   -2.1006 H   0  0  0  0  0
   17.8353   11.5830   -3.3236 H   0  0  0  0  0
   19.1590   14.0468   -5.6160 H   0  0  0  0  0
   18.3859   13.6769   -4.0702 H   0  0  0  0  0
   18.1715   12.5869   -5.4961 H   0  0  0  0  0
   23.2503   11.0389   -6.1122 H   0  0  0  0  0
   22.2496   12.4169   -5.6630 H   0  0  0  0  0
   21.4967   10.9007   -6.2898 H   0  0  0  0  0
   21.6544    6.9654   -1.7658 H   0  0  0  0  0
   22.1980    8.5211   -1.0329 H   0  0  0  0  0
   23.3403    7.4728   -1.8874 H   0  0  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
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  2 42  1  0  0  0
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  8 10  1  0  0  0
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 37 74  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL43789

>  <PubChem CID>
44292821

>  <Formula>
C28H37N3O6

>  <Molecular Weight>
511.619000

>  <IUPAC Name>
2-[(3S)-2,5-dioxo-3-[[4-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperazin-1-yl]-N-hexylacetamide

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCCCCNC(=O)CN1CC(=O)NC(C1=O)CC2=CC=C(C=C2)C3=CC(=C(C(=C3)OC)OC)OC

>  <Isomeric SMILES>
CCCCCCNC(=O)CN1CC(=O)N[C@H](C1=O)CC2=CC=C(C=C2)C3=CC(=C(C(=C3)OC)OC)OC

>  <InChI Std. ID>
InChI=1S/C28H37N3O6/c1-5-6-7-8-13-29-25(32)17-31-18-26(33)30-22(28(31)34)14-19-9-11-20(12-10-19)21-15-23(35-2)27(37-4)24(16-21)36-3/h9-12,15-16,22H,5-8,13-14,17-18H2,1-4H3,(H,29,32)(H,30,33)/t22-/m0/s1

>  <InChI Key>
IIVXQCLLWZHWQG-QFIPXVFZSA-N

