
 CHEMBL215963

 83 85  0  0  0  0  0  0  0  0999 V2000
    1.5717    0.3061   -1.4339 C   0  0  0  0  0
    3.0760    0.4602   -1.2641 C   0  0  0  0  0
    3.4524    1.9133   -0.9724 C   0  0  0  0  0
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    5.7171    4.2547   -1.5721 O   0  0  0  0  0
    4.8846    4.2244    0.5596 N   0  0  0  0  0
    4.9250    5.6589    0.7637 C   0  0  0  0  0
    6.3071    6.1691    1.1827 C   0  0  0  0  0
    6.2125    7.5557    1.7974 C   0  0  0  0  0
    6.3271    8.6685    0.9458 C   0  0  0  0  0
    6.1724    9.9625    1.4379 C   0  0  0  0  0
    5.8923   10.1614    2.7847 C   0  0  0  0  0
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    5.9468    7.7554    3.1774 C   0  0  0  0  0
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    5.6127    6.8015    5.6027 C   0  0  0  0  0
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    4.8750    3.2176    6.7315 N   0  0  0  0  0
    4.4555    2.0321    5.9391 C   0  0  0  0  0
    5.3705    1.8408    4.6870 C   0  0  0  0  0
    6.2010    2.6569    4.2939 O   0  0  0  0  0
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    1.1896    1.5018    8.9121 C   0  0  0  0  0
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    0.7264    2.7452    6.4645 C   0  0  0  0  0
   -0.9278    2.1824    9.6867 O   0  0  0  0  0
    1.3197   -0.7334   -1.6655 H   0  0  0  0  0
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    1.0448    0.5851   -0.5153 H   0  0  0  0  0
    3.5806    0.1237   -2.1768 H   0  0  0  0  0
    3.4048   -0.1942   -0.4514 H   0  0  0  0  0
    2.8551    2.2891   -0.1345 H   0  0  0  0  0
    3.1594    2.5305   -1.8326 H   0  0  0  0  0
    5.5084    1.7473   -1.5907 H   0  0  0  0  0
    4.4619    3.6440    1.2823 H   0  0  0  0  0
    4.1695    5.8775    1.5254 H   0  0  0  0  0
    4.6075    6.1569   -0.1603 H   0  0  0  0  0
    6.9761    6.1919    0.3123 H   0  0  0  0  0
    6.7855    5.4724    1.8795 H   0  0  0  0  0
    6.5307    8.5284   -0.1142 H   0  0  0  0  0
    6.2617   10.8137    0.7684 H   0  0  0  0  0
    5.7595   11.1693    3.1690 H   0  0  0  0  0
    5.5565    9.2677    4.6909 H   0  0  0  0  0
    6.7397    5.9602    3.9950 H   0  0  0  0  0
    4.9855    5.9656    3.7257 H   0  0  0  0  0
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    6.3868    7.4820    5.9784 H   0  0  0  0  0
    5.6307    5.7479    7.4855 H   0  0  0  0  0
    6.6853    5.0524    6.2591 H   0  0  0  0  0
    4.5551    4.3636    4.9785 H   0  0  0  0  0
    3.6238    4.8760    6.3722 H   0  0  0  0  0
    4.3869    3.2151    7.6269 H   0  0  0  0  0
    4.6689    1.1580    6.5675 H   0  0  0  0  0
    4.3270    0.1376    4.1974 H   0  0  0  0  0
    6.7905    0.9057    2.7195 H   0  0  0  0  0
    6.4962    1.1138    0.3290 H   0  0  0  0  0
    6.3418   -1.0898    1.3001 H   0  0  0  0  0
    6.5133   -1.7945    4.2750 H   0  0  0  0  0
    7.8665   -1.2707    3.2557 H   0  0  0  0  0
    7.0409   -2.7976    2.9167 H   0  0  0  0  0
    4.1330   -1.8609    3.2751 H   0  0  0  0  0
    4.7172   -2.7950    1.8962 H   0  0  0  0  0
    3.8592   -1.2773    1.6248 H   0  0  0  0  0
    2.7190    1.1075    4.9891 H   0  0  0  0  0
    2.7678    2.8441    4.8434 H   0  0  0  0  0
    3.0768    0.9041    8.1145 H   0  0  0  0  0
    1.3635    1.0136    9.8671 H   0  0  0  0  0
   -1.1863    3.3010    7.2691 H   0  0  0  0  0
    0.5210    3.2240    5.5086 H   0  0  0  0  0
   -1.7061    2.6789    9.3852 H   0  0  0  0  0
  1  2  1  0  0  0
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  3  4  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>
CHEMBL215963

>  <PubChem CID>
11994802

>  <Formula>
C31H44N4O4

>  <Molecular Weight>
536.717000

>  <IUPAC Name>
(7R,10R,13S)-7-[(4-hydroxyphenyl)methyl]-10-propan-2-yl-13-propyl-6,9,12,15-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-8,11,14-trione

>  <XlogP>
4.8

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCC1C(=O)NCCC2=CC=CC=C2CCCCNC(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=C2CCCCN[C@@H](C(=O)N[C@@H](C(=O)N1)C(C)C)CC3=CC=C(C=C3)O

>  <InChI Std. ID>
InChI=1S/C31H44N4O4/c1-4-9-26-29(37)33-19-17-24-11-6-5-10-23(24)12-7-8-18-32-27(20-22-13-15-25(36)16-14-22)30(38)35-28(21(2)3)31(39)34-26/h5-6,10-11,13-16,21,26-28,32,36H,4,7-9,12,17-20H2,1-3H3,(H,33,37)(H,34,39)(H,35,38)/t26-,27+,28+/m0/s1

>  <InChI Key>
ITWAGJLCOSNGAP-UPRLRBBYSA-N

