
 CHEMBL21392

 63 65  0  0  0  0  0  0  0  0999 V2000
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  1  6  1  0  0  0
  1  2  1  0  0  0
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  1 35  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  2 37  1  0  0  0
  3  4  1  0  0  0
  3 38  1  0  0  0
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  4  5  1  0  0  0
  4  7  1  0  0  0
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  5 41  1  0  0  0
  5 42  1  0  0  0
  6 43  1  0  0  0
  6 44  1  0  0  0
  7  8  1  0  0  0
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 32 62  1  0  0  0
 33 63  1  0  0  0
M  CHG  2  10   1  12  -1
M  END

>  <Chemical Name>
CHEMBL21392

>  <PubChem CID>
44457567

>  <Formula>
C25H30N4O4

>  <Molecular Weight>
450.539000

>  <IUPAC Name>
(E)-6-[3-[[(E)-1-(cyclohexylamino)-2-nitroethenyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid

>  <XlogP>
6.6

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1CCC(CC1)NC(=C[N+](=O)[O-])NC2=CC=CC(=C2)C(=CCCCC(=O)O)C3=CN=CC=C3

>  <Isomeric SMILES>
C1CCC(CC1)N/C(=C\[N+](=O)[O-])/NC2=CC=CC(=C2)/C(=C\CCCC(=O)O)/C3=CN=CC=C3

>  <InChI Std. ID>
InChI=1S/C25H30N4O4/c30-25(31)14-5-4-13-23(20-9-7-15-26-17-20)19-8-6-12-22(16-19)28-24(18-29(32)33)27-21-10-2-1-3-11-21/h6-9,12-13,15-18,21,27-28H,1-5,10-11,14H2,(H,30,31)/b23-13+,24-18+

>  <InChI Key>
AYMZVORQEONTPY-DOWPPDCRSA-N

