
 CHEMBL3905495

 82 84  0  0  0  0  0  0  0  0999 V2000
    1.6818    4.6014    3.5252 C   0  0  0  0  0
    2.8067    5.0472    2.6005 C   0  0  0  0  0
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    4.5640   13.5477   -1.6894 H   0  0  0  0  0
    4.2560   11.2331   -2.5338 H   0  0  0  0  0
    3.4418    8.7706   -1.4706 H   0  0  0  0  0
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    8.4820    5.4515   -4.6865 H   0  0  0  0  0
    6.0328    6.0171   -6.3370 H   0  0  0  0  0
    7.6789    6.7044   -6.3304 H   0  0  0  0  0
    4.9532    7.5379   -7.8722 H   0  0  0  0  0
    4.1729    9.8128   -8.4184 H   0  0  0  0  0
    4.9272   11.7517   -7.0680 H   0  0  0  0  0
    6.4757   11.4044   -5.1583 H   0  0  0  0  0
    7.2698    9.1382   -4.6021 H   0  0  0  0  0
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    8.1148    5.6902    0.2802 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3905495

>  <PubChem CID>
134136025

>  <Formula>
C31H42N4O5

>  <Molecular Weight>
550.700000

>  <IUPAC Name>
(2Z,7S,13S)-13-[(2S)-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>
CC[C@H](C)[C@H]1C(=O)NC(C(=O)N[C@H](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-/t22-,25-,27-/m0/s1

>  <InChI Key>
BFOPZUZAJDKCLD-STTPREBZSA-N

