
 CHEMBL1819608

 59 62  0  0  0  0  0  0  0  0999 V2000
   -0.0116    1.0688   -1.4910 C   0  0  0  0  0
    1.4212    0.8828   -1.0720 C   0  0  0  0  0
    2.0245    1.6615   -0.0646 C   0  0  0  0  0
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    4.1528   -1.3127   -2.0776 O   0  0  0  0  0
    5.3254   -1.8618   -1.4762 C   0  0  0  0  0
    5.6789   -3.2018   -2.1261 C   0  0  0  0  0
    4.5089   -4.1839   -2.0233 C   0  0  0  0  0
    4.8637   -5.4643   -2.6535 N   0  0  0  0  0
    6.1593   -5.8995   -2.3108 C   0  0  0  0  0
    6.6019   -7.2054   -2.5785 C   0  0  0  0  0
    7.8851   -7.6361   -2.2184 C   0  0  0  0  0
    8.7651   -6.7649   -1.5867 C   0  0  0  0  0
    8.3704   -5.4552   -1.3387 C   0  0  0  0  0
    7.0955   -5.0220   -1.7180 C   0  0  0  0  0
    6.8349   -3.7013   -1.4350 O   0  0  0  0  0
    3.7923   -6.4556   -2.6942 C   0  0  0  0  0
    1.2818    2.7597    0.6287 C   0  0  0  0  0
    0.5357    3.4718   -0.0298 O   0  0  0  0  0
    1.5314    2.8582    1.9878 N   0  0  0  0  0
    1.0427    3.8409    2.8763 C   0  0  0  0  0
    0.2438    4.9158    2.4881 C   0  0  0  0  0
   -0.2115    5.8384    3.4330 C   0  0  0  0  0
    0.1255    5.6942    4.7772 C   0  0  0  0  0
    0.9292    4.6266    5.1918 C   0  0  0  0  0
    1.3948    3.7152    4.2279 C   0  0  0  0  0
    1.2920    4.4684    6.6503 C   0  0  0  0  0
    0.7809    3.1927    7.2779 C   0  0  0  0  0
    0.6907    2.0900    6.7629 O   0  0  0  0  0
    0.4740    3.3495    8.5830 O   0  0  0  0  0
   -0.1356    2.0161   -2.0244 H   0  0  0  0  0
   -0.6750    1.0400   -0.6208 H   0  0  0  0  0
   -0.3363    0.2691   -2.1662 H   0  0  0  0  0
    3.8767    2.0853    0.9893 H   0  0  0  0  0
    5.1691    0.3562   -0.1271 H   0  0  0  0  0
    1.7518   -0.7004   -2.5133 H   0  0  0  0  0
    5.1796   -2.0218   -0.3990 H   0  0  0  0  0
    6.1660   -1.1682   -1.6052 H   0  0  0  0  0
    5.9384   -3.0348   -3.1808 H   0  0  0  0  0
    3.6269   -3.7737   -2.5288 H   0  0  0  0  0
    4.2446   -4.3589   -0.9719 H   0  0  0  0  0
    5.9583   -7.9190   -3.0830 H   0  0  0  0  0
    8.1927   -8.6555   -2.4366 H   0  0  0  0  0
    9.7579   -7.0996   -1.3002 H   0  0  0  0  0
    9.0557   -4.7622   -0.8590 H   0  0  0  0  0
    2.8303   -5.9707   -2.8957 H   0  0  0  0  0
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    2.0836    2.1230    2.4103 H   0  0  0  0  0
   -0.0472    5.0658    1.4532 H   0  0  0  0  0
   -0.8358    6.6681    3.1118 H   0  0  0  0  0
   -0.2482    6.4232    5.4925 H   0  0  0  0  0
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    0.8870    5.3153    7.2182 H   0  0  0  0  0
    2.3816    4.4970    6.7639 H   0  0  0  0  0
    0.1769    2.4572    8.8613 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 21  1  0  0  0
  4  5  2  0  0  0
  4 37  1  0  0  0
  5  6  1  0  0  0
  5 38  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 40  1  0  0  0
  9 41  1  0  0  0
 10 11  1  0  0  0
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 11 12  1  0  0  0
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 11 44  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1819608

>  <PubChem CID>
56675398

>  <Formula>
C26H26N2O5

>  <Molecular Weight>
446.503000

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

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=C(C=CC(=C1)OCC2CN(C3=CC=CC=C3O2)C)C(=O)NC4=CC=CC(=C4)CC(=O)O

>  <Isomeric SMILES>
CC1=C(C=CC(=C1)OC[C@@H]2CN(C3=CC=CC=C3O2)C)C(=O)NC4=CC=CC(=C4)CC(=O)O

>  <InChI Std. ID>
InChI=1S/C26H26N2O5/c1-17-12-20(32-16-21-15-28(2)23-8-3-4-9-24(23)33-21)10-11-22(17)26(31)27-19-7-5-6-18(13-19)14-25(29)30/h3-13,21H,14-16H2,1-2H3,(H,27,31)(H,29,30)/t21-/m0/s1

>  <InChI Key>
ITVNLYSUGGIKNZ-NRFANRHFSA-N

