
 CHEMBL1819623

 56 59  0  0  0  0  0  0  0  0999 V2000
    0.4960   -1.8607    6.0350 C   0  0  0  0  0
    1.2733   -1.7437    4.8067 N   0  0  0  0  0
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    4.5065   -5.0651    0.8472 C   0  0  0  0  0
    5.4747   -4.8703   -0.1447 C   0  0  0  0  0
    6.2606   -5.9368   -0.6114 C   0  0  0  0  0
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    6.9434   -8.3937   -0.3662 C   0  0  0  0  0
    7.3194   -9.0360    0.6078 O   0  0  0  0  0
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    7.9375   -9.7535   -2.2240 C   0  0  0  0  0
    8.2645  -10.9288   -1.5348 C   0  0  0  0  0
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    9.4115  -10.5856   -5.6688 C   0  0  0  0  0
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   11.6257   -9.5730   -5.7890 O   0  0  0  0  0
    9.8559   -8.3745   -6.4285 O   0  0  0  0  0
    7.8402  -11.1756   -0.2903 F   0  0  0  0  0
    7.4532   -5.5794   -1.8090 Cl  0  0  0  0  0
    0.7688   -2.7748    6.5748 H   0  0  0  0  0
   -0.5782   -1.9061    5.8242 H   0  0  0  0  0
    0.7015   -1.0296    6.7172 H   0  0  0  0  0
    1.9710   -3.7220    4.7909 H   0  0  0  0  0
    0.5989   -3.4051    3.7119 H   0  0  0  0  0
    3.4519   -2.2714    3.2969 H   0  0  0  0  0
    1.3858    0.2251    0.6362 H   0  0  0  0  0
    0.3399    2.3133    1.4756 H   0  0  0  0  0
   -0.2621    2.5074    3.8751 H   0  0  0  0  0
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    3.2171   -4.7497    3.0743 H   0  0  0  0  0
    5.6318   -3.8661   -0.5346 H   0  0  0  0  0
    4.9442   -8.4019    1.3285 H   0  0  0  0  0
    3.5453   -6.5731    2.0916 H   0  0  0  0  0
    6.9757   -7.9201   -2.3520 H   0  0  0  0  0
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   10.6177   -7.7698   -6.5569 H   0  0  0  0  0
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  2  3  1  0  0  0
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  3 38  1  0  0  0
  3 39  1  0  0  0
  4  5  1  0  0  0
  4 12  1  0  0  0
  4 40  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1819623

>  <PubChem CID>
56672020

>  <Formula>
C25H22ClFN2O5

>  <Molecular Weight>
484.908000

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

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

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

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

>  <InChI Std. ID>
InChI=1S/C25H22ClFN2O5/c1-29-13-17(34-23-5-3-2-4-22(23)29)14-33-16-7-8-18(19(26)12-16)25(32)28-21-10-15(11-24(30)31)6-9-20(21)27/h2-10,12,17H,11,13-14H2,1H3,(H,28,32)(H,30,31)/t17-/m0/s1

>  <InChI Key>
NYJIUFYVDCEUIV-KRWDZBQOSA-N

