
 CHEMBL99041

 55 58  0  0  0  0  0  0  0  0999 V2000
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    0.2498   -5.0583    0.7723 C   0  0  0  0  0
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   -1.6056   -7.0374    2.4064 C   0  0  0  0  0
   -2.5013   -6.9201    1.5903 O   0  0  0  0  0
   -1.8977   -7.1433    3.7203 O   0  0  0  0  0
    0.7141   -0.0601   -0.4164 C   0  0  0  0  0
    1.9933    0.1508   -0.3330 N   0  0  0  0  0
    2.3421    0.7488    0.8496 N   0  0  0  0  0
    3.6276    1.0120    1.2538 C   0  0  0  0  0
    3.7872    1.6511    2.2943 O   0  0  0  0  0
    4.6006    0.5002    0.4421 N   0  0  0  0  0
    5.9966    0.6411    0.5759 C   0  0  0  0  0
    6.5991    1.4475    1.5484 C   0  0  0  0  0
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    8.7970    0.8971    0.7043 C   0  0  0  0  0
    8.2120    0.0812   -0.2606 C   0  0  0  0  0
    6.8169   -0.0445   -0.3257 C   0  0  0  0  0
   -1.5661   -2.5878   -3.7999 H   0  0  0  0  0
   -3.1514   -2.4969   -3.0091 H   0  0  0  0  0
   -3.1115   -0.2441   -2.9591 H   0  0  0  0  0
   -1.5537   -0.1966   -3.8100 H   0  0  0  0  0
   -1.6560    0.6620   -1.2127 H   0  0  0  0  0
    0.5873   -0.3215   -2.5259 H   0  0  0  0  0
    0.4616   -2.6475   -2.5317 H   0  0  0  0  0
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    0.2741   -2.5020    0.5298 H   0  0  0  0  0
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    1.0238   -8.2632   -0.0864 H   0  0  0  0  0
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    0.1325   -8.2092    2.1253 H   0  0  0  0  0
   -2.8753   -7.0746    3.7479 H   0  0  0  0  0
    0.0388    0.1685    0.4317 H   0  0  0  0  0
    1.6280    1.1170    1.4703 H   0  0  0  0  0
    4.2249   -0.0562   -0.3165 H   0  0  0  0  0
    6.0127    2.0032    2.2714 H   0  0  0  0  0
    8.4362    2.2171    2.3679 H   0  0  0  0  0
    9.8774    1.0034    0.7515 H   0  0  0  0  0
    8.8392   -0.4554   -0.9666 H   0  0  0  0  0
    6.3866   -0.6878   -1.0891 H   0  0  0  0  0
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  1  6  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
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  2 33  1  0  0  0
  2 34  1  0  0  0
  3  4  1  0  0  0
  3  7  1  0  0  0
  3 35  1  0  0  0
  4  5  1  0  0  0
  4 19  1  0  0  0
  4 36  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  5 37  1  0  0  0
  6  7  1  0  0  0
  6 38  1  0  0  0
  8  9  1  0  0  0
  8 39  1  0  0  0
  8 40  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL99041

>  <PubChem CID>
44209494

>  <Formula>
C23H25N3O4

>  <Molecular Weight>
407.470000

>  <IUPAC Name>
2-[3-[[3-[(E)-(phenylcarbamoylhydrazinylidene)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]acetic acid

>  <XlogP>
2.8

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CC2C(C(C1O2)CC3=CC=CC(=C3)CC(=O)O)C=NNC(=O)NC4=CC=CC=C4

>  <Isomeric SMILES>
C1CC2C(C(C1O2)CC3=CC=CC(=C3)CC(=O)O)/C=N/NC(=O)NC4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C23H25N3O4/c27-22(28)13-16-6-4-5-15(11-16)12-18-19(21-10-9-20(18)30-21)14-24-26-23(29)25-17-7-2-1-3-8-17/h1-8,11,14,18-21H,9-10,12-13H2,(H,27,28)(H2,25,26,29)/b24-14+

>  <InChI Key>
AGZOJGNFCHGAFI-ZVHZXABRSA-N

