
 CHEMBL1819612

 62 65  0  0  0  0  0  0  0  0999 V2000
    5.0263    0.2121    5.7524 C   0  0  0  0  0
    4.1947   -0.3401    4.6316 C   0  0  0  0  0
    2.7998   -0.3231    4.7269 C   0  0  0  0  0
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    4.5927   -2.0409    1.3075 N   0  0  0  0  0
    5.9191   -1.9952    0.8946 C   0  0  0  0  0
    6.8181   -1.3661    1.4384 O   0  0  0  0  0
    6.2350   -2.7940   -0.3408 C   0  0  0  0  0
    7.4455   -3.5065   -0.4729 C   0  0  0  0  0
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    6.7077   -4.3530   -2.6542 C   0  0  0  0  0
    5.5460   -3.5932   -2.5447 C   0  0  0  0  0
    5.3106   -2.8217   -1.3980 C   0  0  0  0  0
    7.0169   -5.2004   -3.6857 O   0  0  0  0  0
    6.4160   -4.9151   -4.9505 C   0  0  0  0  0
    6.7603   -5.9978   -5.9828 C   0  0  0  0  0
    8.2696   -6.1734   -6.1723 C   0  0  0  0  0
    8.5497   -7.2522   -7.1409 N   0  0  0  0  0
    7.6926   -7.1910   -8.2647 C   0  0  0  0  0
    7.9858   -7.9310   -9.4215 C   0  0  0  0  0
    7.1923   -7.8298  -10.5695 C   0  0  0  0  0
    6.0918   -6.9775  -10.5848 C   0  0  0  0  0
    5.7742   -6.2401   -9.4466 C   0  0  0  0  0
    6.5563   -6.3566   -8.2938 C   0  0  0  0  0
    6.1335   -5.6076   -7.2200 O   0  0  0  0  0
    8.7101   -8.5966   -6.5860 C   0  0  0  0  0
    8.5382   -3.4542    0.5625 C   0  0  0  0  0
    0.5024   -0.8291    3.8281 C   0  0  0  0  0
   -0.0702   -2.0487    4.5031 C   0  0  0  0  0
    0.3431   -3.1934    4.4504 O   0  0  0  0  0
   -1.2111   -1.7768    5.1759 O   0  0  0  0  0
    6.0951    0.0595    5.5740 H   0  0  0  0  0
    4.7721   -0.2925    6.6910 H   0  0  0  0  0
    4.8484    1.2863    5.8614 H   0  0  0  0  0
    2.3313    0.1085    5.6100 H   0  0  0  0  0
    2.0193   -1.8739    1.8056 H   0  0  0  0  0
    5.8860   -0.8876    3.4377 H   0  0  0  0  0
    3.9434   -2.5714    0.7433 H   0  0  0  0  0
    8.5591   -4.8906   -1.7157 H   0  0  0  0  0
    4.7878   -3.5873   -3.3202 H   0  0  0  0  0
    4.4024   -2.2253   -1.3576 H   0  0  0  0  0
    6.7524   -3.9333   -5.3075 H   0  0  0  0  0
    5.3229   -4.8908   -4.8700 H   0  0  0  0  0
    6.3164   -6.9462   -5.6496 H   0  0  0  0  0
    8.7713   -6.3859   -5.2216 H   0  0  0  0  0
    8.7087   -5.2468   -6.5660 H   0  0  0  0  0
    8.8655   -8.5682   -9.4534 H   0  0  0  0  0
    7.4486   -8.4031  -11.4566 H   0  0  0  0  0
    5.4854   -6.8839  -11.4817 H   0  0  0  0  0
    4.9153   -5.5755   -9.4530 H   0  0  0  0  0
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    7.7531   -9.0023   -6.2391 H   0  0  0  0  0
    9.4136   -4.0321    0.2478 H   0  0  0  0  0
    8.1912   -3.8669    1.5139 H   0  0  0  0  0
    8.8869   -2.4265    0.7030 H   0  0  0  0  0
    0.0394   -0.7338    2.8396 H   0  0  0  0  0
    0.2132    0.0611    4.3997 H   0  0  0  0  0
   -1.4774   -2.6454    5.5457 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  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 38  1  0  0  0
  4  5  2  0  0  0
  4 31  1  0  0  0
  5  6  1  0  0  0
  5 39  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 41  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 30  1  0  0  0
 13 14  2  0  0  0
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 14 17  1  0  0  0
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 25 26  1  0  0  0
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 26 27  2  0  0  0
 26 53  1  0  0  0
 27 28  1  0  0  0
 29 54  1  0  0  0
 29 55  1  0  0  0
 29 56  1  0  0  0
 30 57  1  0  0  0
 30 58  1  0  0  0
 30 59  1  0  0  0
 31 32  1  0  0  0
 31 60  1  0  0  0
 31 61  1  0  0  0
 32 34  1  0  0  0
 32 33  2  0  0  0
 34 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1819612

>  <PubChem CID>
56672019

>  <Formula>
C27H28N2O5

>  <Molecular Weight>
460.530000

>  <IUPAC Name>
2-[3-methyl-5-[[2-methyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]acetic acid

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=CC(=CC(=C1)NC(=O)C2=C(C=C(C=C2)OCC3CN(C4=CC=CC=C4O3)C)C)CC(=O)O

>  <Isomeric SMILES>
CC1=CC(=CC(=C1)NC(=O)C2=C(C=C(C=C2)OC[C@@H]3CN(C4=CC=CC=C4O3)C)C)CC(=O)O

>  <InChI Std. ID>
InChI=1S/C27H28N2O5/c1-17-10-19(14-26(30)31)13-20(11-17)28-27(32)23-9-8-21(12-18(23)2)33-16-22-15-29(3)24-6-4-5-7-25(24)34-22/h4-13,22H,14-16H2,1-3H3,(H,28,32)(H,30,31)/t22-/m0/s1

>  <InChI Key>
LYNRZWODOXOKCD-QFIPXVFZSA-N

