
 CHEMBL1819607

 62 65  0  0  0  0  0  0  0  0999 V2000
    7.4683   -0.1038    0.2939 C   0  0  0  0  0
    6.3669    0.2264   -0.7071 C   0  0  0  0  0
    5.0268    0.2136   -0.0853 N   0  0  0  0  0
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    5.9088   -5.3688    0.1583 C   0  0  0  0  0
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    4.5413    1.3768    0.5614 C   0  0  0  0  0
    3.6621    1.4275    1.4196 O   0  0  0  0  0
    5.1316    2.6959    0.2267 C   0  0  0  0  0
    5.6507    3.4755    1.2619 C   0  0  0  0  0
    6.1495    4.7488    0.9845 C   0  0  0  0  0
    6.1351    5.2556   -0.3192 C   0  0  0  0  0
    5.5954    4.4824   -1.3486 C   0  0  0  0  0
    5.0753    3.2101   -1.0740 C   0  0  0  0  0
    6.6377    6.5193   -0.4296 O   0  0  0  0  0
    6.9246    7.0518   -1.7259 C   0  0  0  0  0
    5.7208    7.7800   -2.3367 C   0  0  0  0  0
    6.0865    8.3039   -3.7286 C   0  0  0  0  0
    4.9291    8.9424   -4.3727 N   0  0  0  0  0
    4.1642    9.7096   -3.4628 C   0  0  0  0  0
    3.1510   10.5645   -3.9238 C   0  0  0  0  0
    2.4075   11.3544   -3.0398 C   0  0  0  0  0
    2.6723   11.3152   -1.6736 C   0  0  0  0  0
    3.6806   10.4862   -1.1896 C   0  0  0  0  0
    4.4106    9.6859   -2.0718 C   0  0  0  0  0
    5.3653    8.8841   -1.4854 O   0  0  0  0  0
    4.1465    8.1093   -5.2833 C   0  0  0  0  0
    8.4455   -0.0754   -0.1981 H   0  0  0  0  0
    7.3379   -1.0978    0.7314 H   0  0  0  0  0
    7.4804    0.6197    1.1155 H   0  0  0  0  0
    6.3916   -0.4373   -1.5769 H   0  0  0  0  0
    6.5946    1.2082   -1.1232 H   0  0  0  0  0
    2.5124   -0.3287    0.9661 H   0  0  0  0  0
    1.4467   -2.4708    1.2240 H   0  0  0  0  0
    2.5210   -4.5428    0.4183 H   0  0  0  0  0
    5.9169   -2.2813   -0.8679 H   0  0  0  0  0
    5.4939   -4.5573   -1.7563 H   0  0  0  0  0
    4.1968   -5.5210   -1.1098 H   0  0  0  0  0
    6.0717   -6.6019    1.5273 H   0  0  0  0  0
    5.6477    3.1031    2.2837 H   0  0  0  0  0
    6.5432    5.3589    1.7947 H   0  0  0  0  0
    5.5361    4.8465   -2.3679 H   0  0  0  0  0
    4.6191    2.6288   -1.8719 H   0  0  0  0  0
    7.3260    6.2779   -2.3913 H   0  0  0  0  0
    7.7343    7.7752   -1.5691 H   0  0  0  0  0
    4.8591    7.1020   -2.3792 H   0  0  0  0  0
    6.4741    7.4950   -4.3593 H   0  0  0  0  0
    6.8833    9.0558   -3.6496 H   0  0  0  0  0
    2.9495   10.6518   -4.9875 H   0  0  0  0  0
    1.6309   12.0103   -3.4243 H   0  0  0  0  0
    2.0984   11.9318   -0.9873 H   0  0  0  0  0
    3.8924   10.4488   -0.1248 H   0  0  0  0  0
    4.8135    7.5477   -5.9472 H   0  0  0  0  0
    3.5003    8.7073   -5.9334 H   0  0  0  0  0
    3.5321    7.3882   -4.7328 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
  2 38  1  0  0  0
  2 39  1  0  0  0
  3 14  1  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 40  1  0  0  0
  6  7  2  0  0  0
  6 41  1  0  0  0
  7  8  1  0  0  0
  7 42  1  0  0  0
  8  9  2  0  0  0
  8 10  1  0  0  0
  9 43  1  0  0  0
 10 11  1  0  0  0
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 11 12  2  0  0  0
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 34 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1819607

>  <PubChem CID>
56668527

>  <Formula>
C27H28N2O5

>  <Molecular Weight>
460.530000

>  <IUPAC Name>
2-[3-[ethyl-[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]acetic acid

>  <XlogP>
4.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCN(C1=CC=CC(=C1)CC(=O)O)C(=O)C2=CC=C(C=C2)OCC3CN(C4=CC=CC=C4O3)C

>  <Isomeric SMILES>
CCN(C1=CC=CC(=C1)CC(=O)O)C(=O)C2=CC=C(C=C2)OC[C@@H]3CN(C4=CC=CC=C4O3)C

>  <InChI Std. ID>
InChI=1S/C27H28N2O5/c1-3-29(21-8-6-7-19(15-21)16-26(30)31)27(32)20-11-13-22(14-12-20)33-18-23-17-28(2)24-9-4-5-10-25(24)34-23/h4-15,23H,3,16-18H2,1-2H3,(H,30,31)/t23-/m0/s1

>  <InChI Key>
BJVBKRYJOXRBAD-QHCPKHFHSA-N

