
 CHEMBL1819622

 56 59  0  0  0  0  0  0  0  0999 V2000
    2.8515    2.3330    0.2337 C   0  0  0  0  0
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    6.7184  -13.4022    4.0172 O   0  0  0  0  0
    4.6081  -11.5096   -1.7549 Cl  0  0  0  0  0
    7.7118   -5.9761   -0.1025 Cl  0  0  0  0  0
    3.5827    2.2675   -0.5802 H   0  0  0  0  0
    3.3421    2.8212    1.0832 H   0  0  0  0  0
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    3.8304   -0.0864   -0.4473 H   0  0  0  0  0
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    1.8789   -1.6225    0.1413 H   0  0  0  0  0
    0.5485   -1.3670    4.1103 H   0  0  0  0  0
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  1 37  1  0  0  0
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  4  5  1  0  0  0
  4 12  1  0  0  0
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  5  6  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1819622

>  <PubChem CID>
56665068

>  <Formula>
C25H22Cl2N2O5

>  <Molecular Weight>
501.360000

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

>  <XlogP>
5.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

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

>  <InChI Std. ID>
InChI=1S/C25H22Cl2N2O5/c1-29-13-17(34-23-5-3-2-4-22(23)29)14-33-16-7-8-18(20(27)12-16)25(32)28-21-10-15(11-24(30)31)6-9-19(21)26/h2-10,12,17H,11,13-14H2,1H3,(H,28,32)(H,30,31)/t17-/m0/s1

>  <InChI Key>
UQHKLJCYYLWRGF-KRWDZBQOSA-N

