
 CHEMBL437156

 80 82  0  0  0  0  0  0  0  0999 V2000
    5.6734   -0.0565    3.1763 C   0  0  0  0  0
    6.1460   -0.2942    1.7503 C   0  0  0  0  0
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    6.9017    3.2873   -0.6325 O   0  0  0  0  0
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    8.0950    4.3089    2.1294 H   0  0  0  0  0
    8.0278    6.4479    1.2488 H   0  0  0  0  0
    7.1149    5.8735   -0.1657 H   0  0  0  0  0
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    8.6975   10.1290   -1.4690 H   0  0  0  0  0
   10.5092   10.1142   -3.1614 H   0  0  0  0  0
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   12.6522    6.0766   -2.2812 H   0  0  0  0  0
   11.6314    5.6190   -3.6365 H   0  0  0  0  0
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   11.4562    4.3224   -0.8929 H   0  0  0  0  0
    9.6611    3.9642   -2.9168 H   0  0  0  0  0
   10.9437    3.0087   -3.6225 H   0  0  0  0  0
    9.2432    1.9377   -2.0688 H   0  0  0  0  0
   12.1267    1.5131   -2.0672 H   0  0  0  0  0
   10.6438    2.6115    0.1339 H   0  0  0  0  0
   11.0799    0.6605    2.3439 H   0  0  0  0  0
    8.9198    1.1576    0.6414 H   0  0  0  0  0
   11.7361    2.5079    3.8886 H   0  0  0  0  0
   13.7060    2.1746    1.5662 H   0  0  0  0  0
   14.0951    2.6535    3.2239 H   0  0  0  0  0
   13.4776    1.0278    2.8999 H   0  0  0  0  0
   12.1779    4.2424    1.4020 H   0  0  0  0  0
   12.5729    4.6567    3.0719 H   0  0  0  0  0
   10.8867    4.4820    2.5911 H   0  0  0  0  0
   11.5488   -0.8071   -2.5434 H   0  0  0  0  0
   10.7474    0.2623   -3.6626 H   0  0  0  0  0
    8.2600    0.5025   -3.6599 H   0  0  0  0  0
    6.1265   -0.6272   -3.1559 H   0  0  0  0  0
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    5.9455   -3.3613   -0.9347 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL437156

>  <PubChem CID>
11994799

>  <Formula>
C30H42N4O4

>  <Molecular Weight>
522.690000

>  <IUPAC Name>
(6R,9R,12S)-6-[(4-hydroxyphenyl)methyl]-9-propan-2-yl-12-propyl-5,8,11,14-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-7,10,13-trione

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCC1C(=O)NCCC2=CC=CC=C2CCCNC(C(=O)NC(C(=O)N1)C(C)C)CC3=CC=C(C=C3)O

>  <Isomeric SMILES>
CCC[C@H]1C(=O)NCCC2=CC=CC=C2CCCN[C@@H](C(=O)N[C@@H](C(=O)N1)C(C)C)CC3=CC=C(C=C3)O

>  <InChI Std. ID>
InChI=1S/C30H42N4O4/c1-4-8-25-28(36)32-18-16-23-10-6-5-9-22(23)11-7-17-31-26(19-21-12-14-24(35)15-13-21)29(37)34-27(20(2)3)30(38)33-25/h5-6,9-10,12-15,20,25-27,31,35H,4,7-8,11,16-19H2,1-3H3,(H,32,36)(H,33,38)(H,34,37)/t25-,26+,27+/m0/s1

>  <InChI Key>
AEGFCTCJEIVEAM-OYUWMTPXSA-N

