
 CHEMBL3954124

 82 84  0  0  0  0  0  0  0  0999 V2000
    2.1569    2.3270    2.8000 C   0  0  0  0  0
    3.0577    2.9791    1.7573 C   0  0  0  0  0
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    4.4282   13.7154   -1.6007 H   0  0  0  0  0
    4.1711   11.3389   -2.2637 H   0  0  0  0  0
    3.4472    8.9482   -0.9908 H   0  0  0  0  0
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    5.6546    7.0868   -0.0226 H   0  0  0  0  0
    2.7226    6.7180    0.0424 H   0  0  0  0  0
    8.4800    5.5925   -4.3096 H   0  0  0  0  0
    7.2398    6.8271   -4.0007 H   0  0  0  0  0
    7.3276    4.6946   -6.0769 H   0  0  0  0  0
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    3.6469    5.1673   -5.6485 H   0  0  0  0  0
    1.9800    3.4577   -6.2897 H   0  0  0  0  0
    2.7170    1.1873   -6.9637 H   0  0  0  0  0
    5.1321    0.6232   -6.9830 H   0  0  0  0  0
    6.8094    2.3172   -6.3427 H   0  0  0  0  0
    8.6112    2.4306    1.6647 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3954124

>  <PubChem CID>
134145200

>  <Formula>
C31H42N4O5

>  <Molecular Weight>
550.700000

>  <IUPAC Name>
(2Z)-13-butan-2-yl-10,10-dimethyl-7-(phenylmethoxymethyl)-17-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),2,18,20-tetraene-6,9,12-trione

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NCC=CC2=CC=CC=C2OCCN1)COCC3=CC=CC=C3)(C)C

>  <Isomeric SMILES>
CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC/C=C\C2=CC=CC=C2OCCN1)COCC3=CC=CC=C3)(C)C

>  <InChI Std. ID>
InChI=1S/C31H42N4O5/c1-5-22(2)27-29(37)35-31(3,4)30(38)34-25(21-39-20-23-12-7-6-8-13-23)28(36)33-17-11-15-24-14-9-10-16-26(24)40-19-18-32-27/h6-16,22,25,27,32H,5,17-21H2,1-4H3,(H,33,36)(H,34,38)(H,35,37)/b15-11-

>  <InChI Key>
BFOPZUZAJDKCLD-PTNGSMBKSA-N

