
 CHEMBL3342960

 66 69  0  0  0  0  0  0  0  0999 V2000
   -1.9471   -0.2700    3.8868 C   0  0  0  0  0
   -1.0317   -1.4814    4.0198 C   0  0  0  0  0
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   -0.4818    0.3938    2.0994 C   0  0  0  0  0
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    0.5600    1.7074    4.6557 C   0  0  0  0  0
    1.0552    2.9265    5.4202 C   0  0  0  0  0
    2.4369    2.6674    5.9445 C   0  0  0  0  0
    2.7161    2.1037    6.9887 O   0  0  0  0  0
    3.3989    3.0755    5.0968 O   0  0  0  0  0
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    0.5309   -1.3908    0.7376 C   0  0  0  0  0
    0.8315   -2.7278    0.3959 N   0  0  0  0  0
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   -2.3074    0.0640    4.8672 H   0  0  0  0  0
   -2.8380   -0.5315    3.2992 H   0  0  0  0  0
   -0.1327   -1.2378    4.5989 H   0  0  0  0  0
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   -0.7427    2.8709    3.3665 H   0  0  0  0  0
    1.3093    1.4237    3.9066 H   0  0  0  0  0
    0.4814    0.8570    5.3432 H   0  0  0  0  0
    0.4016    3.1571    6.2687 H   0  0  0  0  0
    1.0757    3.8188    4.7843 H   0  0  0  0  0
    4.2356    2.8085    5.5330 H   0  0  0  0  0
   -0.1527    2.3894    1.3211 H   0  0  0  0  0
    1.2651    1.6821   -0.5429 H   0  0  0  0  0
    1.7151   -0.7020   -0.9408 H   0  0  0  0  0
    1.7087   -2.8844   -0.0851 H   0  0  0  0  0
   -1.1497   -5.5746    2.2836 H   0  0  0  0  0
   -3.5928   -5.6693    2.6940 H   0  0  0  0  0
   -4.1604   -2.4641   -0.1439 H   0  0  0  0  0
   -1.7766   -2.3970   -0.5569 H   0  0  0  0  0
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   -8.2439   -1.0190   -1.9930 H   0  0  0  0  0
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   -4.0244   -2.5328   -4.1046 H   0  0  0  0  0
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   -1.7039   -4.3475    5.3113 H   0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  2 41  1  0  0  0
  3  4  1  0  0  0
  4 16  1  0  0  0
  4  5  2  0  0  0
  5 13  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 42  1  0  0  0
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  9 10  1  0  0  0
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 31 32  1  0  0  0
 31 61  1  0  0  0
 32 33  2  0  0  0
 32 62  1  0  0  0
 33 34  1  0  0  0
 33 63  1  0  0  0
 34 35  2  0  0  0
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 36 38  1  0  0  0
 36 37  2  0  0  0
 38 66  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3342960

>  <PubChem CID>
23124741

>  <Formula>
C28H28N2O8

>  <Molecular Weight>
520.538000

>  <IUPAC Name>
4-(3-carboxypropyl)-8-[[4-(2-phenoxyethoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
C1C(OC2=C(N1CCCC(=O)O)C=CC=C2NC(=O)C3=CC=C(C=C3)OCCOC4=CC=CC=C4)C(=O)O

>  <Isomeric SMILES>
C1C(OC2=C(N1CCCC(=O)O)C=CC=C2NC(=O)C3=CC=C(C=C3)OCCOC4=CC=CC=C4)C(=O)O

>  <InChI Std. ID>
InChI=1S/C28H28N2O8/c31-25(32)10-5-15-30-18-24(28(34)35)38-26-22(8-4-9-23(26)30)29-27(33)19-11-13-21(14-12-19)37-17-16-36-20-6-2-1-3-7-20/h1-4,6-9,11-14,24H,5,10,15-18H2,(H,29,33)(H,31,32)(H,34,35)

>  <InChI Key>
AMPOMGVQYYHAGU-UHFFFAOYSA-N

