
 CHEMBL2029608

100103  0  0  0  0  0  0  0  0999 V2000
    8.2709    1.2172   -0.9552 C   0  0  0  0  0
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    6.0550    1.2743    3.5022 H   0  0  0  0  0
    2.6690   -0.5819    5.8190 H   0  0  0  0  0
  1  2  1  0  0  0
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 52100  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2029608

>  <PubChem CID>
70694123

>  <Formula>
C37H48N10O5

>  <Molecular Weight>
712.856000

>  <IUPAC Name>
2-[3-[(2S,5S,11R,12E,14S)-14-[3-(diaminomethylideneamino)propyl]-11-[(4-hydroxyphenyl)methyl]-5-(naphthalen-2-ylmethyl)-3,6,9,15-tetraoxo-1,4,7,10-tetrazacyclopentadec-12-en-2-yl]propyl]guanidine

>  <XlogP>
1.2

>  <Hydrogen Bond Donors>
9

>  <Hydrogen Bond Acceptors>
7

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

>  <Isomeric SMILES>
C1C(=O)N[C@@H](/C=C/[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=C(N)N)CC4=CC=C(C=C4)O

>  <InChI Std. ID>
InChI=1S/C37H48N10O5/c38-36(39)42-17-3-7-26-13-14-28(20-23-10-15-29(48)16-11-23)45-32(49)22-44-34(51)31(21-24-9-12-25-5-1-2-6-27(25)19-24)47-35(52)30(46-33(26)50)8-4-18-43-37(40)41/h1-2,5-6,9-16,19,26,28,30-31,48H,3-4,7-8,17-18,20-22H2,(H,44,51)(H,45,49)(H,46,50)(H,47,52)(H4,38,39,42)(H4,40,41,43)/b14-13+/t26-,28-,30-,31-/m0/s1

>  <InChI Key>
AUERTOWQSJBPPO-SGMIOLMCSA-N

