
 CHEMBL214935

 79 81  0  0  0  0  0  0  0  0999 V2000
    4.1258    0.9282   -4.2060 C   0  0  0  0  0
    5.3317    1.0764   -3.2916 C   0  0  0  0  0
    5.0844    0.4353   -1.9167 C   0  0  0  0  0
    6.2916    0.4960   -0.9548 C   0  0  0  0  0
    6.6454    1.9790   -0.7061 C   0  0  0  0  0
    5.9265    2.7048   -0.0211 O   0  0  0  0  0
    7.7034    2.4514   -1.4515 N   0  0  0  0  0
    7.9099    3.8609   -1.6765 C   0  0  0  0  0
    9.0818    4.3305   -0.8804 C   0  0  0  0  0
    9.0227    5.3756   -0.0380 C   0  0  0  0  0
   10.1965    5.9079    0.6660 C   0  0  0  0  0
   10.5477    7.2449    0.4294 C   0  0  0  0  0
   11.6697    7.8078    1.0447 C   0  0  0  0  0
   12.4505    7.0422    1.9087 C   0  0  0  0  0
   12.1060    5.7164    2.1658 C   0  0  0  0  0
   10.9756    5.1607    1.5627 C   0  0  0  0  0
   10.7157    3.8407    1.8136 O   0  0  0  0  0
    9.7316    3.6859    2.8503 C   0  0  0  0  0
    8.9477    2.4111    2.5198 C   0  0  0  0  0
    7.9739    2.0205    3.5370 N   0  0  0  0  0
    7.0283    0.9759    3.0506 C   0  0  0  0  0
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    8.0787   -1.1064    3.8127 O   0  0  0  0  0
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    2.8010   -1.9841    3.0769 C   0  0  0  0  0
    3.6490   -2.2537    4.1448 C   0  0  0  0  0
    4.6551   -1.3410    4.4665 C   0  0  0  0  0
    1.8023   -2.8452    2.7295 O   0  0  0  0  0
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    3.2424    1.4053   -3.7700 H   0  0  0  0  0
    3.8971   -0.1264   -4.3874 H   0  0  0  0  0
    5.5446    2.1448   -3.1801 H   0  0  0  0  0
    6.2011    0.6217   -3.7786 H   0  0  0  0  0
    4.7972   -0.6147   -2.0591 H   0  0  0  0  0
    4.2280    0.9357   -1.4468 H   0  0  0  0  0
    5.9931    0.0665    0.0050 H   0  0  0  0  0
    8.2141    1.7802   -2.0169 H   0  0  0  0  0
    6.9998    4.4211   -1.4416 H   0  0  0  0  0
    8.1177    3.9904   -2.7425 H   0  0  0  0  0
   10.0310    3.8252   -1.0447 H   0  0  0  0  0
    8.0918    5.9177    0.1173 H   0  0  0  0  0
    9.9615    7.8544   -0.2551 H   0  0  0  0  0
   11.9397    8.8404    0.8391 H   0  0  0  0  0
   13.3314    7.4753    2.3757 H   0  0  0  0  0
   12.7193    5.1130    2.8293 H   0  0  0  0  0
    9.0458    4.5413    2.9150 H   0  0  0  0  0
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    9.6732    1.6062    2.3817 H   0  0  0  0  0
    8.4488    2.5763    1.5597 H   0  0  0  0  0
    7.4256    2.8426    3.7936 H   0  0  0  0  0
    6.5854    1.2905    2.1012 H   0  0  0  0  0
    7.7483   -1.9444    1.6880 H   0  0  0  0  0
    8.7762    0.5769    0.6288 H   0  0  0  0  0
    7.2438   -0.7711   -2.3742 H   0  0  0  0  0
   10.3712   -0.5497    2.0863 H   0  0  0  0  0
   10.0216   -3.0910    0.4268 H   0  0  0  0  0
    9.6397   -2.8560    2.1374 H   0  0  0  0  0
   11.3098   -2.7936    1.5948 H   0  0  0  0  0
   11.2719   -1.0197   -0.7916 H   0  0  0  0  0
   12.2684   -0.7129    0.6278 H   0  0  0  0  0
   11.2140    0.5638    0.0080 H   0  0  0  0  0
    5.4149    1.8016    4.2679 H   0  0  0  0  0
    6.3291    0.5440    5.0709 H   0  0  0  0  0
    4.0400    1.0096    2.0723 H   0  0  0  0  0
    2.2710   -0.6227    1.5016 H   0  0  0  0  0
    3.5470   -3.1591    4.7346 H   0  0  0  0  0
    5.3225   -1.5600    5.2990 H   0  0  0  0  0
    1.8030   -3.5849    3.3600 H   0  0  0  0  0
  1  2  1  0  0  0
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  5  7  1  0  0  0
  5  6  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL214935

>  <PubChem CID>
11994554

>  <Formula>
C30H40N4O5

>  <Molecular Weight>
536.673000

>  <IUPAC Name>
(2E,7S,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+/m0/s1

>  <InChI Key>
CXNVASKCTNQIAR-WTKIFITDSA-N

