
 CHEMBL384698

 81 83  0  0  0  0  0  0  0  0999 V2000
    2.0993    1.3428   -2.0493 C   0  0  0  0  0
    3.5764    1.5095   -1.7251 C   0  0  0  0  0
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    6.9919    4.3938    2.7934 C   0  0  0  0  0
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    4.0796    1.9332   -2.6015 H   0  0  0  0  0
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    5.6780    1.5969    0.1383 H   0  0  0  0  0
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    6.3090    5.2388    2.9408 H   0  0  0  0  0
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    9.5161   10.8853    0.7840 H   0  0  0  0  0
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   13.2880    6.7292   -0.7299 H   0  0  0  0  0
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   11.0584    4.7400   -0.2723 H   0  0  0  0  0
   13.3459    4.2397   -1.1905 H   0  0  0  0  0
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    9.7144    3.3207   -1.1628 H   0  0  0  0  0
    7.9576    3.1164   -3.3868 H   0  0  0  0  0
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    6.5891    5.1370   -3.0102 H   0  0  0  0  0
    8.7526    6.1024   -1.0826 H   0  0  0  0  0
    7.0890    5.6731   -0.6656 H   0  0  0  0  0
    7.4052    7.0719   -1.6839 H   0  0  0  0  0
    9.4277    6.0484   -3.6354 H   0  0  0  0  0
    7.9133    6.8230   -4.0989 H   0  0  0  0  0
    8.3277    5.2483   -4.7818 H   0  0  0  0  0
   13.1293    3.3791   -4.1686 H   0  0  0  0  0
   12.4532    1.8013   -3.8632 H   0  0  0  0  0
   13.5725    0.1772   -2.3621 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL384698

>  <PubChem CID>
44417758

>  <Formula>
C31H42N4O4

>  <Molecular Weight>
534.701000

>  <IUPAC Name>
(5R,8R,11S,16Z)-5-[(4-hydroxyphenyl)methyl]-8-propan-2-yl-11-propyl-4,7,10,13-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-6,9,12-trione

>  <XlogP>
4.9

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCC1C(=O)NCCC=CC2=CC=CC=C2CCNC(C(=O)NC(C(=O)N1)C(C)C)CC3=CC=C(C=C3)O

>  <Isomeric SMILES>
CCC[C@H]1C(=O)NCC/C=C\C2=CC=CC=C2CCN[C@@H](C(=O)N[C@@H](C(=O)N1)C(C)C)CC3=CC=C(C=C3)O

>  <InChI Std. ID>
InChI=1S/C31H42N4O4/c1-4-9-26-29(37)33-18-8-7-12-23-10-5-6-11-24(23)17-19-32-27(20-22-13-15-25(36)16-14-22)30(38)35-28(21(2)3)31(39)34-26/h5-7,10-16,21,26-28,32,36H,4,8-9,17-20H2,1-3H3,(H,33,37)(H,34,39)(H,35,38)/b12-7-/t26-,27+,28+/m0/s1

>  <InChI Key>
HPCVAFISJXNTEA-XVYFQXMKSA-N

