
 CHEMBL3342955

 71 74  0  0  0  0  0  0  0  0999 V2000
    2.9672    0.9649    2.0742 C   0  0  0  0  0
    2.3372   -0.3992    2.3063 C   0  0  0  0  0
    1.6033   -0.8001    1.1525 O   0  0  0  0  0
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    0.3619   -1.3138    3.3160 O   0  0  0  0  0
    3.4655    1.3324    2.9781 H   0  0  0  0  0
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    3.0773   -1.1691    2.5559 H   0  0  0  0  0
    5.7738   -0.0416    0.3891 H   0  0  0  0  0
    5.1755   -0.4679    1.9820 H   0  0  0  0  0
    7.1079    0.9827    2.1710 H   0  0  0  0  0
    5.7138    1.8472    2.7950 H   0  0  0  0  0
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    6.8847    2.1959   -0.0271 H   0  0  0  0  0
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    1.9965   -1.7163   -3.2637 H   0  0  0  0  0
    0.5370   -2.8491   -1.9449 H   0  0  0  0  0
    0.3574   -5.1740   -1.8504 H   0  0  0  0  0
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   -3.5131   -5.2479    1.2647 H   0  0  0  0  0
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   -4.9771   -6.5788    0.6665 H   0  0  0  0  0
   -5.6245   -8.3345   -1.7277 H   0  0  0  0  0
   -6.7938   -7.7434   -0.5320 H   0  0  0  0  0
   -5.3410   -8.8842    1.2685 H   0  0  0  0  0
   -4.4242   -9.6280   -0.0371 H   0  0  0  0  0
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   -4.8418  -12.2045   -1.0088 H   0  0  0  0  0
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   -8.3773   -9.8370   -1.7172 H   0  0  0  0  0
    0.4963   -1.8445    2.4818 H   0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  2  3  1  0  0  0
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  3  4  1  0  0  0
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 30 31  1  0  0  0
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 31 32  2  0  0  0
 31 36  1  0  0  0
 32 33  1  0  0  0
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 33 34  2  0  0  0
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 37 39  1  0  0  0
 37 38  2  0  0  0
 39 71  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3342955

>  <PubChem CID>
11191817

>  <Formula>
C30H32N2O7

>  <Molecular Weight>
532.593000

>  <IUPAC Name>
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>
C1C(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)

>  <InChI Key>
CCNFJZLJCWVIGY-UHFFFAOYSA-N

