
 CHEMBL3947631

 78 81  0  0  0  0  0  0  0  0999 V2000
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    5.5460    2.4245   -4.3486 H   0  0  0  0  0
    2.6134    2.5052   -3.5001 H   0  0  0  0  0
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    3.8650    0.7672   -2.5451 H   0  0  0  0  0
    9.7393    7.3447   -3.4303 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3947631

>  <PubChem CID>
134147273

>  <Formula>
C29H39N5O4S

>  <Molecular Weight>
553.722000

>  <IUPAC Name>
(2Z,7S,13S)-13-(2-methylpropyl)-7-(1,3-thiazol-4-ylmethyl)spiro[17-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),2,18,20-tetraene-10,1'-cyclopentane]-6,9,12-trione

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(C)CC1C(=O)NC2(CCCC2)C(=O)NC(C(=O)NCC=CC3=CC=CC=C3OCCN1)CC4=CSC=N4

>  <Isomeric SMILES>
CC(C)C[C@H]1C(=O)NC2(CCCC2)C(=O)N[C@H](C(=O)NC/C=C\C3=CC=CC=C3OCCN1)CC4=CSC=N4

>  <InChI Std. ID>
InChI=1S/C29H39N5O4S/c1-20(2)16-23-27(36)34-29(11-5-6-12-29)28(37)33-24(17-22-18-39-19-32-22)26(35)31-13-7-9-21-8-3-4-10-25(21)38-15-14-30-23/h3-4,7-10,18-20,23-24,30H,5-6,11-17H2,1-2H3,(H,31,35)(H,33,37)(H,34,36)/b9-7-/t23-,24-/m0/s1

>  <InChI Key>
BGIMKNKVMOHYEY-JZODFCAHSA-N

