
 CHEMBL2440937

 97 99  0  0  0  0  0  0  0  0999 V2000
    0.4051    2.1097    3.0454 C   0  0  0  0  0
    0.5871    2.7706    1.8363 C   0  0  0  0  0
    1.3828    2.1968    0.8419 C   0  0  0  0  0
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    5.0490   -0.7103   -1.1794 H   0  0  0  0  0
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    5.7187  -11.2564   -4.2329 H   0  0  0  0  0
    7.0922  -12.6992   -2.3961 H   0  0  0  0  0
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    1.1991  -13.3410   -2.2955 H   0  0  0  0  0
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    5.3023   -0.0436    3.0901 H   0  0  0  0  0
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    7.0477   -3.8684    2.0912 H   0  0  0  0  0
    4.2365   -4.5748    5.5331 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL2440937

>  <PubChem CID>
72205486

>  <Formula>
C35H47N9O6

>  <Molecular Weight>
689.818000

>  <IUPAC Name>
(2R)-5-[[amino-[2-[2-[2-(diaminomethylideneamino)ethoxy]ethoxy]ethylcarbamoylamino]methylidene]amino]-2-[(2,2-diphenylacetyl)amino]-N-[(4-hydroxyphenyl)methyl]pentanamide

>  <XlogP>
1.2

>  <Hydrogen Bond Donors>
8

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1=CC=C(C=C1)C(C2=CC=CC=C2)C(=O)NC(CCCN=C(N)NC(=O)NCCOCCOCCN=C(N)N)C(=O)NCC3=CC=C(C=C3)O

>  <Isomeric SMILES>
C1=CC=C(C=C1)C(C2=CC=CC=C2)C(=O)N[C@H](CCCN=C(N)NC(=O)NCCOCCOCCN=C(N)N)C(=O)NCC3=CC=C(C=C3)O

>  <InChI Std. ID>
InChI=1S/C35H47N9O6/c36-33(37)39-18-20-49-22-23-50-21-19-41-35(48)44-34(38)40-17-7-12-29(31(46)42-24-25-13-15-28(45)16-14-25)43-32(47)30(26-8-3-1-4-9-26)27-10-5-2-6-11-27/h1-6,8-11,13-16,29-30,45H,7,12,17-24H2,(H,42,46)(H,43,47)(H4,36,37,39)(H4,38,40,41,44,48)/t29-/m1/s1

>  <InChI Key>
KYXWUKSYUUDTRC-GDLZYMKVSA-N

