
 CHEMBL3403184

 72 75  0  0  0  0  0  0  0  0999 V2000
    3.2608   -7.7926    0.1085 C   0  0  0  0  0
    2.6538   -7.0645   -1.0881 C   0  0  0  0  0
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    6.1618   -6.5267   -0.6533 C   0  0  0  0  0
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    0.9774   -3.2273   -0.1609 N   0  0  0  0  0
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    3.7645   -8.7133   -0.2108 H   0  0  0  0  0
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    5.8259   -8.2237    0.6349 H   0  0  0  0  0
    6.1937   -6.7612    1.5030 H   0  0  0  0  0
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    7.8913   -7.8230   -0.8773 H   0  0  0  0  0
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    4.4858   -2.7222    2.6485 H   0  0  0  0  0
    2.5055   -1.9203    1.4393 H   0  0  0  0  0
    1.0218   -2.2239   -0.2903 H   0  0  0  0  0
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   -1.5146   -9.1414    2.3497 H   0  0  0  0  0
   -2.4267  -10.4414    1.6249 H   0  0  0  0  0
   -4.5593   -9.2163    1.8523 H   0  0  0  0  0
   -3.7438   -7.8476    2.5743 H   0  0  0  0  0
   -2.9928   -9.2519    4.4911 H   0  0  0  0  0
   -3.7255  -10.6762    3.7585 H   0  0  0  0  0
   -5.9896   -9.5663    3.8690 H   0  0  0  0  0
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   -4.7553   -9.2265    9.1693 H   0  0  0  0  0
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    0.7966   -8.1864   -1.2340 H   0  0  0  0  0
    2.1804   -8.9735   -2.0281 H   0  0  0  0  0
    0.5153   -7.9328   -3.3690 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 37  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
  7 43  1  0  0  0
  8  9  1  0  0  0
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  8 45  1  0  0  0
  9 10  1  0  0  0
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  9 47  1  0  0  0
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 10 11  2  0  0  0
 12 48  1  0  0  0
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 20 25  1  0  0  0
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 27 28  1  0  0  0
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 28 60  1  0  0  0
 29 30  1  0  0  0
 29 61  1  0  0  0
 29 62  1  0  0  0
 30 31  1  0  0  0
 30 63  1  0  0  0
 30 64  1  0  0  0
 31 32  2  0  0  0
 31 36  1  0  0  0
 32 33  1  0  0  0
 32 65  1  0  0  0
 33 34  2  0  0  0
 33 66  1  0  0  0
 34 35  1  0  0  0
 34 67  1  0  0  0
 35 36  2  0  0  0
 35 68  1  0  0  0
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 37 38  1  0  0  0
 37 70  1  0  0  0
 37 71  1  0  0  0
 38 72  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3403184

>  <PubChem CID>
118729613

>  <Formula>
C30H34N2O6

>  <Molecular Weight>
518.610000

>  <IUPAC Name>
4-[2-(hydroxymethyl)-8-[[4-(4-phenylbutoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]butanoic acid

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
7

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

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

>  <InChI Std. ID>
InChI=1S/C30H34N2O6/c33-21-25-20-32(18-7-13-28(34)35)27-12-6-11-26(29(27)38-25)31-30(36)23-14-16-24(17-15-23)37-19-5-4-10-22-8-2-1-3-9-22/h1-3,6,8-9,11-12,14-17,25,33H,4-5,7,10,13,18-21H2,(H,31,36)(H,34,35)

>  <InChI Key>
NQJREPQHJNEAAW-UHFFFAOYSA-N

