
 CHEMBL3934402

 74 77  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3934402

>  <PubChem CID>
134138824

>  <Formula>
C28H36FN5O4

>  <Molecular Weight>
525.625000

>  <IUPAC Name>
(7R,10R,13S)-13-cyclopropyl-7-[(4-fluorophenyl)methyl]-10,11-dimethyl-17-oxa-5,8,11,14,22-pentazabicyclo[16.4.0]docosa-1(18),19,21-triene-6,9,12-trione

>  <XlogP>
2.3

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1C(=O)NC(C(=O)NCCCC2=C(C=CC=N2)OCCNC(C(=O)N1C)C3CC3)CC4=CC=C(C=C4)F

>  <Isomeric SMILES>
C[C@@H]1C(=O)N[C@@H](C(=O)NCCCC2=C(C=CC=N2)OCCN[C@H](C(=O)N1C)C3CC3)CC4=CC=C(C=C4)F

>  <InChI Std. ID>
InChI=1S/C28H36FN5O4/c1-18-26(35)33-23(17-19-7-11-21(29)12-8-19)27(36)32-14-3-5-22-24(6-4-13-30-22)38-16-15-31-25(20-9-10-20)28(37)34(18)2/h4,6-8,11-13,18,20,23,25,31H,3,5,9-10,14-17H2,1-2H3,(H,32,36)(H,33,35)/t18-,23-,25+/m1/s1

>  <InChI Key>
AVLZMCWGUMOQMM-MQVPCNEGSA-N

