
 CHEMBL383881

 79 81  0  0  0  0  0  0  0  0999 V2000
    3.6811    1.2789   -3.8641 C   0  0  0  0  0
    5.0142    1.2349   -3.1336 C   0  0  0  0  0
    4.8519    0.7093   -1.7001 C   0  0  0  0  0
    6.1637    0.6508   -0.8916 C   0  0  0  0  0
    6.7086    2.0885   -0.7228 C   0  0  0  0  0
    6.1081    2.9244   -0.0518 O   0  0  0  0  0
    7.8176    2.3843   -1.4852 N   0  0  0  0  0
    8.2080    3.7467   -1.7511 C   0  0  0  0  0
    9.3163    4.1603   -0.8386 C   0  0  0  0  0
    9.2211    5.2122   -0.0072 C   0  0  0  0  0
   10.3414    5.7535    0.7791 C   0  0  0  0  0
   10.5956    7.1300    0.6662 C   0  0  0  0  0
   11.6531    7.7249    1.3600 C   0  0  0  0  0
   12.4671    6.9531    2.1858 C   0  0  0  0  0
   12.2196    5.5884    2.3234 C   0  0  0  0  0
   11.1543    4.9977    1.6375 C   0  0  0  0  0
   10.9976    3.6445    1.7560 O   0  0  0  0  0
   10.1564    3.2934    2.8686 C   0  0  0  0  0
    9.2040    2.1985    2.3687 C   0  0  0  0  0
    8.5722    1.3839    3.4162 N   0  0  0  0  0
    7.2467    0.8472    2.9930 C   0  0  0  0  0
    7.2916   -0.6839    2.7389 C   0  0  0  0  0
    6.9754   -1.5083    3.6020 O   0  0  0  0  0
    7.5566   -1.1834    1.4918 N   0  0  0  0  0
    8.5419   -0.6878    0.5322 C   0  0  0  0  0
    8.0864   -1.0347   -0.9046 C   0  0  0  0  0
    8.5577   -1.9586   -1.5667 O   0  0  0  0  0
    7.1026   -0.2959   -1.5032 N   0  0  0  0  0
    9.9589   -1.2231    0.8926 C   0  0  0  0  0
   10.0679   -2.7536    0.9720 C   0  0  0  0  0
   11.0391   -0.6715   -0.0433 C   0  0  0  0  0
    6.1874    1.0665    4.1114 C   0  0  0  0  0
    5.9077    2.5032    4.4940 C   0  0  0  0  0
    5.4099    3.4210    3.5602 C   0  0  0  0  0
    5.1088    4.7284    3.9485 C   0  0  0  0  0
    5.3000    5.1205    5.2676 C   0  0  0  0  0
    5.7952    4.2270    6.2097 C   0  0  0  0  0
    6.0960    2.9199    5.8221 C   0  0  0  0  0
    4.9793    6.4018    5.6058 O   0  0  0  0  0
    3.8263    1.6252   -4.8924 H   0  0  0  0  0
    2.9873    1.9661   -3.3697 H   0  0  0  0  0
    3.2194    0.2874   -3.9010 H   0  0  0  0  0
    5.4392    2.2442   -3.1261 H   0  0  0  0  0
    5.7022    0.5988   -3.7004 H   0  0  0  0  0
    4.4130   -0.2961   -1.7367 H   0  0  0  0  0
    4.1333    1.3477   -1.1700 H   0  0  0  0  0
    5.9312    0.2825    0.1113 H   0  0  0  0  0
    8.2134    1.6453   -2.0536 H   0  0  0  0  0
    7.3368    4.4063   -1.6676 H   0  0  0  0  0
    8.5569    3.7878   -2.7883 H   0  0  0  0  0
   10.2572    3.6246   -0.9286 H   0  0  0  0  0
    8.2917    5.7754    0.0606 H   0  0  0  0  0
    9.9824    7.7498    0.0149 H   0  0  0  0  0
   11.8466    8.7887    1.2450 H   0  0  0  0  0
   13.2991    7.4119    2.7136 H   0  0  0  0  0
   12.8634    4.9809    2.9530 H   0  0  0  0  0
    9.5815    4.1424    3.2627 H   0  0  0  0  0
   10.8048    2.9105    3.6642 H   0  0  0  0  0
    9.7878    1.5405    1.7239 H   0  0  0  0  0
    8.4582    2.6918    1.7360 H   0  0  0  0  0
    8.4233    1.9803    4.2323 H   0  0  0  0  0
    6.8781    1.3316    2.0846 H   0  0  0  0  0
    7.4455   -2.1917    1.4922 H   0  0  0  0  0
    8.5546    0.3981    0.5849 H   0  0  0  0  0
    6.8601   -0.6816   -2.4084 H   0  0  0  0  0
   10.1967   -0.8551    1.9000 H   0  0  0  0  0
    9.8556   -3.2407    0.0169 H   0  0  0  0  0
    9.3870   -3.1668    1.7222 H   0  0  0  0  0
   11.0815   -3.0493    1.2657 H   0  0  0  0  0
   10.9334   -1.0534   -1.0635 H   0  0  0  0  0
   12.0350   -0.9595    0.3112 H   0  0  0  0  0
   11.0047    0.4214   -0.0825 H   0  0  0  0  0
    6.4899    0.5131    5.0116 H   0  0  0  0  0
    5.2330    0.6172    3.8025 H   0  0  0  0  0
    5.2373    3.1292    2.5263 H   0  0  0  0  0
    4.7154    5.4345    3.2227 H   0  0  0  0  0
    5.9438    4.5213    7.2438 H   0  0  0  0  0
    6.4671    2.2210    6.5696 H   0  0  0  0  0
    5.1270    6.5147    6.5589 H   0  0  0  0  0
  1  2  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  2  3  1  0  0  0
  2 43  1  0  0  0
  2 44  1  0  0  0
  3  4  1  0  0  0
  3 45  1  0  0  0
  3 46  1  0  0  0
  4  5  1  0  0  0
  4 28  1  0  0  0
  4 47  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7  8  1  0  0  0
  7 48  1  0  0  0
  8  9  1  0  0  0
  8 49  1  0  0  0
  8 50  1  0  0  0
  9 10  2  0  0  0
  9 51  1  0  0  0
 10 11  1  0  0  0
 10 52  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
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 13 14  2  0  0  0
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 21 32  1  0  0  0
 21 22  1  0  0  0
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 22 24  1  0  0  0
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 24 25  1  0  0  0
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 32 33  1  0  0  0
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 33 38  1  0  0  0
 34 35  1  0  0  0
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 35 36  2  0  0  0
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 36 37  1  0  0  0
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 37 38  2  0  0  0
 37 77  1  0  0  0
 38 78  1  0  0  0
 39 79  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL383881

>  <PubChem CID>
11994678

>  <Formula>
C30H40N4O5

>  <Molecular Weight>
536.673000

>  <IUPAC Name>
(2E,7R,10R,13R)-13-[(4-hydroxyphenyl)methyl]-10-propan-2-yl-7-propyl-17-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),2,18,20-tetraene-6,9,12-trione

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCC1C(=O)NCC=CC2=CC=CC=C2OCCNC(C(=O)NC(C(=O)N1)C(C)C)CC3=CC=C(C=C3)O

>  <Isomeric SMILES>
CCC[C@@H]1C(=O)NC/C=C/C2=CC=CC=C2OCCN[C@@H](C(=O)N[C@@H](C(=O)N1)C(C)C)CC3=CC=C(C=C3)O

>  <InChI Std. ID>
InChI=1S/C30H40N4O5/c1-4-8-24-28(36)32-16-7-10-22-9-5-6-11-26(22)39-18-17-31-25(19-21-12-14-23(35)15-13-21)29(37)34-27(20(2)3)30(38)33-24/h5-7,9-15,20,24-25,27,31,35H,4,8,16-19H2,1-3H3,(H,32,36)(H,33,38)(H,34,37)/b10-7+/t24-,25-,27-/m1/s1

>  <InChI Key>
CXNVASKCTNQIAR-DEPHPPBSSA-N

