
 CHEMBL1819620

 59 62  0  0  0  0  0  0  0  0999 V2000
    4.1950   -0.8702    6.5165 C   0  0  0  0  0
    5.4709   -1.3131    5.8625 C   0  0  0  0  0
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    6.6211   -3.3601    2.9404 N   0  0  0  0  0
    5.5457   -3.7706    2.1775 C   0  0  0  0  0
    4.3834   -3.3961    2.2925 O   0  0  0  0  0
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    6.4051   -7.2104   -2.2471 O   0  0  0  0  0
    7.5764   -8.0246   -2.3144 C   0  0  0  0  0
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    6.4630   -9.8304   -3.6691 C   0  0  0  0  0
    6.5245  -10.6520   -4.8880 N   0  0  0  0  0
    7.8415  -11.0412   -5.2130 C   0  0  0  0  0
    8.0736  -12.0496   -6.1609 C   0  0  0  0  0
    9.3694  -12.4902   -6.4530 C   0  0  0  0  0
   10.4628  -11.9345   -5.7952 C   0  0  0  0  0
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    8.8913   -9.4847   -3.6349 O   0  0  0  0  0
    5.7178  -10.2022   -6.0201 C   0  0  0  0  0
    7.6832   -6.1244    2.5905 Cl  0  0  0  0  0
    9.2299   -1.0619    6.4284 C   0  0  0  0  0
    9.7758    0.2020    5.8209 C   0  0  0  0  0
   10.4433    0.2840    4.8017 O   0  0  0  0  0
    9.4253    1.3115    6.5022 O   0  0  0  0  0
    3.4248   -0.6644    5.7657 H   0  0  0  0  0
    4.3456    0.0512    7.0883 H   0  0  0  0  0
    3.8320   -1.6504    7.1928 H   0  0  0  0  0
    6.7484   -0.3870    7.3301 H   0  0  0  0  0
    8.7558   -2.5649    4.2136 H   0  0  0  0  0
    4.4510   -2.3597    4.2988 H   0  0  0  0  0
    7.5352   -3.6993    2.6660 H   0  0  0  0  0
    7.7148   -7.4146    0.1745 H   0  0  0  0  0
    4.7673   -5.2701   -2.1222 H   0  0  0  0  0
    4.3867   -3.7622   -0.2067 H   0  0  0  0  0
    7.6038   -8.7365   -1.4798 H   0  0  0  0  0
    8.4715   -7.3909   -2.2543 H   0  0  0  0  0
    7.5593   -8.1344   -4.4736 H   0  0  0  0  0
    5.4940   -9.3221   -3.6007 H   0  0  0  0  0
    6.5241  -10.5104   -2.8089 H   0  0  0  0  0
    7.2374  -12.5353   -6.6561 H   0  0  0  0  0
    9.5191  -13.2814   -7.1829 H   0  0  0  0  0
   11.4686  -12.2831   -6.0122 H   0  0  0  0  0
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    9.7904    2.0457    5.9649 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
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 11 16  1  0  0  0
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 34 59  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1819620

>  <PubChem CID>
56658148

>  <Formula>
C26H25ClN2O5

>  <Molecular Weight>
480.945000

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

>  <XlogP>
4.8

>  <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)Cl)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)Cl)CC(=O)O

>  <InChI Std. ID>
InChI=1S/C26H25ClN2O5/c1-16-9-17(12-25(30)31)11-18(10-16)28-26(32)21-8-7-19(13-22(21)27)33-15-20-14-29(2)23-5-3-4-6-24(23)34-20/h3-11,13,20H,12,14-15H2,1-2H3,(H,28,32)(H,30,31)/t20-/m0/s1

>  <InChI Key>
DJKMTKPWOQBKSW-FQEVSTJZSA-N

