
 CHEMBL2180085

103105  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL2180085

>  <PubChem CID>
71453808

>  <Formula>
C37H46F3N9O8

>  <Molecular Weight>
801.825000

>  <IUPAC Name>
2-[3-[(2S,5S,11R,14S)-14-(3-aminopropyl)-11-[(4-hydroxyphenyl)methyl]-5-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine;2,2,2-trifluoroacetic acid

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
10

>  <Hydrogen Bond Acceptors>
13

>  <Canonical SMILES>
C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CC2=CC3=CC=CC=C3C=C2)CCCN=C(N)N)CCCN)CC4=CC=C(C=C4)O.C(=O)(C(F)(F)F)O

>  <Isomeric SMILES>
C1C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC2=CC3=CC=CC=C3C=C2)CCCN=C(N)N)CCCN)CC4=CC=C(C=C4)O.C(=O)(C(F)(F)F)O

>  <InChI Std. ID>
InChI=1S/C35H45N9O6.C2HF3O2/c36-15-3-7-26-32(48)42-27(8-4-16-39-35(37)38)33(49)44-28(19-22-9-12-23-5-1-2-6-24(23)17-22)31(47)40-20-30(46)41-29(34(50)43-26)18-21-10-13-25(45)14-11-21;3-2(4,5)1(6)7/h1-2,5-6,9-14,17,26-29,45H,3-4,7-8,15-16,18-20,36H2,(H,40,47)(H,41,46)(H,42,48)(H,43,50)(H,44,49)(H4,37,38,39);(H,6,7)/t26-,27-,28-,29+;/m0./s1

>  <InChI Key>
AHIBDGUAPIVODQ-UVHONZKJSA-N

