
 CHEMBL3342964

 71 74  0  0  0  0  0  0  0  0999 V2000
    1.0010   -6.9160   -3.5958 C   0  0  0  0  0
   -0.1824   -6.0421   -3.1975 C   0  0  0  0  0
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    1.8862   -9.6652    1.5527 H   0  0  0  0  0
    0.7822  -11.0064    1.7131 H   0  0  0  0  0
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    0.8738   -8.7290    3.7546 H   0  0  0  0  0
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   -3.0828   -6.9667   -2.1682 H   0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
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  1 41  1  0  0  0
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 37 39  1  0  0  0
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 39 71  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3342964

>  <PubChem CID>
11398475

>  <Formula>
C30H32N2O7

>  <Molecular Weight>
532.593000

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

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1C(OC2=C(N1CCCC(=O)O)C=CC=C2NC(=O)C3=CC=C(C=C3)OCCCCC4=CC=CC=C4)C(=O)O

>  <Isomeric SMILES>
C1[C@H](OC2=C(N1CCCC(=O)O)C=CC=C2NC(=O)C3=CC=C(C=C3)OCCCCC4=CC=CC=C4)C(=O)O

>  <InChI Std. ID>
InChI=1S/C30H32N2O7/c33-27(34)13-7-18-32-20-26(30(36)37)39-28-24(11-6-12-25(28)32)31-29(35)22-14-16-23(17-15-22)38-19-5-4-10-21-8-2-1-3-9-21/h1-3,6,8-9,11-12,14-17,26H,4-5,7,10,13,18-20H2,(H,31,35)(H,33,34)(H,36,37)/t26-/m0/s1

>  <InChI Key>
CCNFJZLJCWVIGY-SANMLTNESA-N

