
 CHEMBL1819625

 60 63  0  0  0  0  0  0  0  0999 V2000
    2.9394   -1.0669    5.8033 C   0  0  0  0  0
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    3.7987   -6.8188    1.0253 C   0  0  0  0  0
    6.7731   -8.2030   -0.8593 C   0  0  0  0  0
    6.2210   -9.2521   -1.1813 O   0  0  0  0  0
    8.0655   -7.8601   -1.1976 N   0  0  0  0  0
    8.9903   -8.6040   -1.9577 C   0  0  0  0  0
    8.7213   -9.8493   -2.5218 C   0  0  0  0  0
    9.6992  -10.5459   -3.2624 C   0  0  0  0  0
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   11.2333   -8.7157   -2.8894 C   0  0  0  0  0
   10.2545   -8.0420   -2.1505 C   0  0  0  0  0
   11.8619  -10.6959   -4.1842 O   0  0  0  0  0
   13.1503  -10.1335   -4.3959 C   0  0  0  0  0
    9.3352  -11.8918   -3.8480 C   0  0  0  0  0
    9.0075  -12.9259   -2.8021 C   0  0  0  0  0
    7.8953  -13.2132   -2.3937 O   0  0  0  0  0
   10.0928  -13.5491   -2.3019 O   0  0  0  0  0
    7.9681   -5.2865    0.1382 Cl  0  0  0  0  0
    3.9745   -1.0874    5.4434 H   0  0  0  0  0
    2.9485   -1.3593    6.8592 H   0  0  0  0  0
    2.6027   -0.0293    5.7142 H   0  0  0  0  0
    3.6446   -2.8996    3.9385 H   0  0  0  0  0
    3.0903   -3.7928    5.3697 H   0  0  0  0  0
    1.3711   -3.3114    2.8583 H   0  0  0  0  0
   -1.6860   -4.5747    5.3668 H   0  0  0  0  0
   -2.9376   -2.7794    6.5370 H   0  0  0  0  0
   -1.8494   -0.5859    6.9418 H   0  0  0  0  0
    0.4596   -0.1936    6.2445 H   0  0  0  0  0
    1.6803   -5.6917    2.3773 H   0  0  0  0  0
    2.8403   -5.8559    3.7162 H   0  0  0  0  0
    5.8443   -4.1663    1.4787 H   0  0  0  0  0
    4.2906   -8.5980   -0.0561 H   0  0  0  0  0
    2.7919   -7.1777    1.2156 H   0  0  0  0  0
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    7.7462  -10.3145   -2.4024 H   0  0  0  0  0
   12.1957   -8.2291   -3.0082 H   0  0  0  0  0
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    8.4595  -11.7755   -4.4988 H   0  0  0  0  0
    9.7185  -14.1480   -1.6230 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  3  1  0  0  0
  2 11  1  0  0  0
  3  4  1  0  0  0
  3 39  1  0  0  0
  3 40  1  0  0  0
  4  5  1  0  0  0
  4 12  1  0  0  0
  4 41  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7 42  1  0  0  0
  8  9  2  0  0  0
  8 43  1  0  0  0
  9 10  1  0  0  0
  9 44  1  0  0  0
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 12 13  1  0  0  0
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 34 60  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1819625

>  <PubChem CID>
56658149

>  <Formula>
C26H25ClN2O6

>  <Molecular Weight>
496.944000

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

>  <XlogP>
4.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CN1CC(OC2=CC=CC=C21)COC3=CC(=C(C=C3)C(=O)NC4=CC(=C(C=C4)OC)CC(=O)O)Cl

>  <Isomeric SMILES>
CN1C[C@H](OC2=CC=CC=C21)COC3=CC(=C(C=C3)C(=O)NC4=CC(=C(C=C4)OC)CC(=O)O)Cl

>  <InChI Std. ID>
InChI=1S/C26H25ClN2O6/c1-29-14-19(35-24-6-4-3-5-22(24)29)15-34-18-8-9-20(21(27)13-18)26(32)28-17-7-10-23(33-2)16(11-17)12-25(30)31/h3-11,13,19H,12,14-15H2,1-2H3,(H,28,32)(H,30,31)/t19-/m0/s1

>  <InChI Key>
HMYLRZCRBNWSRN-IBGZPJMESA-N

