
 CHEMBL1819604

 57 60  0  0  0  0  0  0  0  0999 V2000
    4.8486    0.6295    3.6890 C   0  0  0  0  0
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    6.2662  -10.6252   -2.4405 C   0  0  0  0  0
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    8.0294  -15.0623   -2.7794 C   0  0  0  0  0
    9.0436  -14.6003   -2.2859 O   0  0  0  0  0
    7.9896  -16.3644   -3.1365 O   0  0  0  0  0
    5.8231    0.3295    3.2872 H   0  0  0  0  0
    4.9105    0.5833    4.7822 H   0  0  0  0  0
    4.6930    1.6665    3.3751 H   0  0  0  0  0
    5.0565   -1.7282    2.3876 H   0  0  0  0  0
    4.4252   -2.0757    4.0096 H   0  0  0  0  0
    2.7428   -2.0024    1.4271 H   0  0  0  0  0
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   -1.1517    0.3723    5.0815 H   0  0  0  0  0
    0.3943    2.3115    4.9749 H   0  0  0  0  0
    2.6556    2.0530    4.0935 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1819604

>  <PubChem CID>
56658143

>  <Formula>
C24H24N2O6S

>  <Molecular Weight>
468.524000

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

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

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

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

>  <InChI Std. ID>
InChI=1S/C24H24N2O6S/c1-26-15-20(32-23-8-3-2-7-22(23)26)16-31-19-9-11-21(12-10-19)33(29,30)25-18-6-4-5-17(13-18)14-24(27)28/h2-13,20,25H,14-16H2,1H3,(H,27,28)/t20-/m0/s1

>  <InChI Key>
XUIPDSGIGVEFEK-FQEVSTJZSA-N

