
 CHEMBL1915863

 68 71  0  0  0  0  0  0  0  0999 V2000
    0.9131    0.3952   -0.4415 C   0  0  0  0  0
    2.3828    0.1000   -0.3178 C   0  0  0  0  0
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    7.7079    2.3345   -4.5430 N   0  0  0  0  0
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    6.6771    3.8456   -6.1922 C   0  0  0  0  0
    5.7864    4.8783   -6.5130 C   0  0  0  0  0
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    5.1043    5.0086   -4.2128 C   0  0  0  0  0
    5.9788    3.9637   -3.8993 C   0  0  0  0  0
    5.9748    3.5875   -2.5739 O   0  0  0  0  0
    8.9065    2.1661   -5.3579 C   0  0  0  0  0
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    0.7125    1.4681   -0.3443 H   0  0  0  0  0
    2.9410    2.1916   -0.3986 H   0  0  0  0  0
    6.2147   -0.5558   -0.0226 H   0  0  0  0  0
    2.4524   -2.7518    1.7209 H   0  0  0  0  0
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    1.1213   -9.8489   -1.2701 H   0  0  0  0  0
    4.8675   -3.1963    0.9458 H   0  0  0  0  0
    5.8694   -2.8634   -0.4822 H   0  0  0  0  0
    4.2722   -3.5501   -0.7023 H   0  0  0  0  0
    7.2674    1.1227   -0.6750 H   0  0  0  0  0
    7.2867    2.8613   -0.4550 H   0  0  0  0  0
    5.8191    1.5428   -2.7980 H   0  0  0  0  0
    8.3481    1.2102   -2.8873 H   0  0  0  0  0
    8.5655    2.9650   -2.7279 H   0  0  0  0  0
    7.2511    3.4097   -7.0035 H   0  0  0  0  0
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    9.5548    1.3923   -4.9311 H   0  0  0  0  0
    9.4868    3.0942   -5.4113 H   0  0  0  0  0
    8.6560    1.8331   -6.3702 H   0  0  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  2  7  1  0  0  0
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  3  4  1  0  0  0
  3 41  1  0  0  0
  4  5  2  0  0  0
  4 25  1  0  0  0
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 33 64  1  0  0  0
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 37 68  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1915863

>  <PubChem CID>
54764763

>  <Formula>
C29H31ClN2O5

>  <Molecular Weight>
523.026000

>  <IUPAC Name>
2-[4-chloro-3-[[2,6-dimethyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]-2-methylpropanoic acid

>  <XlogP>
6.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=CC(=CC(=C1C(=O)NC2=C(C=CC(=C2)C(C)(C)C(=O)O)Cl)C)OCC3CN(C4=CC=CC=C4O3)C

>  <Isomeric SMILES>
CC1=CC(=CC(=C1C(=O)NC2=C(C=CC(=C2)C(C)(C)C(=O)O)Cl)C)OC[C@@H]3CN(C4=CC=CC=C4O3)C

>  <InChI Std. ID>
InChI=1S/C29H31ClN2O5/c1-17-12-20(36-16-21-15-32(5)24-8-6-7-9-25(24)37-21)13-18(2)26(17)27(33)31-23-14-19(10-11-22(23)30)29(3,4)28(34)35/h6-14,21H,15-16H2,1-5H3,(H,31,33)(H,34,35)/t21-/m0/s1

>  <InChI Key>
IRJQIDIZSMYCII-NRFANRHFSA-N

