
 CHEMBL214543

 74 76  0  0  0  0  0  0  0  0999 V2000
    3.0152   -1.0034   -3.3207 C   0  0  0  0  0
    4.2532   -0.9995   -2.4368 C   0  0  0  0  0
    4.6725    0.4276   -2.0713 C   0  0  0  0  0
    5.9433    0.4741   -1.2041 C   0  0  0  0  0
    6.1946    1.9530   -0.8190 C   0  0  0  0  0
    5.5232    2.5213    0.0396 O   0  0  0  0  0
    7.1080    2.6088   -1.6180 N   0  0  0  0  0
    7.2777    4.0396   -1.5998 C   0  0  0  0  0
    8.6108    4.3801   -1.0151 C   0  0  0  0  0
    8.7607    5.2535   -0.0059 C   0  0  0  0  0
   10.0703    5.6993    0.4872 C   0  0  0  0  0
   10.4500    7.0219    0.2160 C   0  0  0  0  0
   11.6918    7.5088    0.6340 C   0  0  0  0  0
   12.5684    6.6798    1.3309 C   0  0  0  0  0
   12.2030    5.3647    1.6123 C   0  0  0  0  0
   10.9558    4.8835    1.2069 C   0  0  0  0  0
   10.6961    3.5634    1.4450 O   0  0  0  0  0
    9.8223    3.3709    2.5702 C   0  0  0  0  0
    8.9880    2.1317    2.2357 C   0  0  0  0  0
    8.1671    1.6120    3.3229 N   0  0  0  0  0
    7.1893    0.5802    2.8612 C   0  0  0  0  0
    7.8844   -0.6754    2.2752 C   0  0  0  0  0
    8.5491   -1.4825    2.9240 O   0  0  0  0  0
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   10.0614   -1.0831    0.2279 C   0  0  0  0  0
    9.8888   -2.4764    0.5154 O   0  0  0  0  0
    6.3503    0.1666    4.0910 C   0  0  0  0  0
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    3.9950   -0.4015    3.3454 C   0  0  0  0  0
    2.9722   -1.3282    3.1310 C   0  0  0  0  0
    3.2002   -2.6784    3.3703 C   0  0  0  0  0
    4.4394   -3.1229    3.8154 C   0  0  0  0  0
    5.4598   -2.1963    4.0350 C   0  0  0  0  0
    2.1703   -3.5472    3.1599 O   0  0  0  0  0
    2.7316   -2.0306   -3.5702 H   0  0  0  0  0
    3.2015   -0.4672   -4.2569 H   0  0  0  0  0
    2.1688   -0.5288   -2.8148 H   0  0  0  0  0
    5.0610   -1.5134   -2.9699 H   0  0  0  0  0
    4.0510   -1.5720   -1.5242 H   0  0  0  0  0
    3.8480    0.9156   -1.5352 H   0  0  0  0  0
    4.8289    1.0080   -2.9907 H   0  0  0  0  0
    5.7881   -0.0953   -0.2868 H   0  0  0  0  0
    7.6203    2.0660   -2.3030 H   0  0  0  0  0
    6.4545    4.5182   -1.0596 H   0  0  0  0  0
    7.2418    4.3796   -2.6399 H   0  0  0  0  0
    9.4896    3.9422   -1.4834 H   0  0  0  0  0
    7.8999    5.7325    0.4552 H   0  0  0  0  0
    9.7869    7.6797   -0.3419 H   0  0  0  0  0
   11.9784    8.5318    0.4036 H   0  0  0  0  0
   13.5400    7.0534    1.6440 H   0  0  0  0  0
   12.8925    4.7097    2.1379 H   0  0  0  0  0
    9.1688    4.2314    2.7621 H   0  0  0  0  0
   10.4410    3.1935    3.4573 H   0  0  0  0  0
    9.6927    1.3552    1.9277 H   0  0  0  0  0
    8.3597    2.3826    1.3745 H   0  0  0  0  0
    7.6395    2.3811    3.7378 H   0  0  0  0  0
    6.5273    1.0138    2.1030 H   0  0  0  0  0
    7.6906   -1.9225    0.7969 H   0  0  0  0  0
    8.8054    0.6622    0.1210 H   0  0  0  0  0
    6.9801   -0.1794   -2.9534 H   0  0  0  0  0
   10.5586   -0.6340    1.0943 H   0  0  0  0  0
   10.7453   -0.9828   -0.6191 H   0  0  0  0  0
    9.7123   -2.5323    1.4788 H   0  0  0  0  0
    5.8890    1.0584    4.5386 H   0  0  0  0  0
    7.0029   -0.2435    4.8747 H   0  0  0  0  0
    3.7998    0.6534    3.1674 H   0  0  0  0  0
    1.9955   -0.9961    2.7900 H   0  0  0  0  0
    4.6301   -4.1744    4.0038 H   0  0  0  0  0
    6.4266   -2.5479    4.3940 H   0  0  0  0  0
    2.4618   -4.4368    3.4193 H   0  0  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  2  3  1  0  0  0
  2 42  1  0  0  0
  2 43  1  0  0  0
  3  4  1  0  0  0
  3 44  1  0  0  0
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  4  5  1  0  0  0
  4 28  1  0  0  0
  4 46  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7  8  1  0  0  0
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  8  9  1  0  0  0
  8 48  1  0  0  0
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  9 10  2  0  0  0
  9 50  1  0  0  0
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 10 51  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
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 21 31  1  0  0  0
 21 22  1  0  0  0
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 26 27  2  0  0  0
 26 28  1  0  0  0
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 31 32  1  0  0  0
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 32 33  2  0  0  0
 32 37  1  0  0  0
 33 34  1  0  0  0
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 34 35  2  0  0  0
 34 71  1  0  0  0
 35 36  1  0  0  0
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 36 72  1  0  0  0
 37 73  1  0  0  0
 38 74  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL214543

>  <PubChem CID>
11994676

>  <Formula>
C28H36N4O6

>  <Molecular Weight>
524.618000

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

>  <XlogP>
2.7

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
7

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

>  <InChI Std. ID>
InChI=1S/C28H36N4O6/c1-2-6-22-26(35)30-14-5-8-20-7-3-4-9-25(20)38-16-15-29-23(17-19-10-12-21(34)13-11-19)27(36)32-24(18-33)28(37)31-22/h3-5,7-13,22-24,29,33-34H,2,6,14-18H2,1H3,(H,30,35)(H,31,37)(H,32,36)/b8-5+/t22-,23+,24+/m0/s1

>  <InChI Key>
AQYIAAXJNZVUPE-DDAQEBKQSA-N

