
 CHEMBL1915671

 62 65  0  0  0  0  0  0  0  0999 V2000
    1.0596   -0.0218    0.5636 C   0  0  0  0  0
    2.5125   -0.0642    0.1802 C   0  0  0  0  0
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    1.5432   -2.8303   -0.4955 O   0  0  0  0  0
    3.0786   -3.3645    1.1856 N   0  0  0  0  0
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    3.2100   -6.9385    4.5879 C   0  0  0  0  0
    4.6990   -6.9641    4.8461 C   0  0  0  0  0
    5.6199   -6.6604    4.0966 O   0  0  0  0  0
    4.9631   -7.3777    6.1066 O   0  0  0  0  0
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    5.2795    2.2964   -0.5659 O   0  0  0  0  0
    4.5984    3.3072   -1.3253 C   0  0  0  0  0
    5.5441    4.4915   -1.5653 C   0  0  0  0  0
    4.7559    5.6622   -2.1621 C   0  0  0  0  0
    5.6134    6.8430   -2.3386 N   0  0  0  0  0
    6.8886    6.4945   -2.8437 C   0  0  0  0  0
    7.7508    7.4898   -3.3310 C   0  0  0  0  0
    9.0000    7.1672   -3.8704 C   0  0  0  0  0
    9.4070    5.8377   -3.9426 C   0  0  0  0  0
    8.5665    4.8297   -3.4753 C   0  0  0  0  0
    7.3249    5.1535   -2.9229 C   0  0  0  0  0
    6.5818    4.0832   -2.4747 O   0  0  0  0  0
    5.6499    7.7903   -1.2245 C   0  0  0  0  0
    0.7430    0.9978    0.8109 H   0  0  0  0  0
    0.8775   -0.6368    1.4508 H   0  0  0  0  0
    0.4354   -0.3727   -0.2635 H   0  0  0  0  0
    2.6808    2.0734    0.1216 H   0  0  0  0  0
    5.0818   -2.2270   -0.4611 H   0  0  0  0  0
    3.7764   -2.9268    1.7731 H   0  0  0  0  0
    1.5098   -5.1381   -0.2132 H   0  0  0  0  0
    0.9039   -7.3857    0.5401 H   0  0  0  0  0
    1.6834   -8.2433    2.7154 H   0  0  0  0  0
    3.7905   -4.5475    3.3980 H   0  0  0  0  0
    2.8303   -7.9596    4.7471 H   0  0  0  0  0
    2.7327   -6.2867    5.3334 H   0  0  0  0  0
    5.9482   -7.3515    6.1600 H   0  0  0  0  0
    7.1953   -1.0133   -0.4894 H   0  0  0  0  0
    7.2634    0.7424   -0.5167 H   0  0  0  0  0
    6.7964   -0.1458   -1.9904 H   0  0  0  0  0
    3.7342    3.6710   -0.7601 H   0  0  0  0  0
    4.2719    2.8829   -2.2831 H   0  0  0  0  0
    6.0195    4.7692   -0.6145 H   0  0  0  0  0
    3.8945    5.9148   -1.5323 H   0  0  0  0  0
    4.3577    5.3835   -3.1471 H   0  0  0  0  0
    7.4386    8.5307   -3.3272 H   0  0  0  0  0
    9.6449    7.9562   -4.2475 H   0  0  0  0  0
   10.3748    5.5856   -4.3678 H   0  0  0  0  0
    8.8792    3.7909   -3.5295 H   0  0  0  0  0
    4.6313    8.0130   -0.8874 H   0  0  0  0  0
    6.0944    8.7473   -1.5156 H   0  0  0  0  0
    6.2068    7.3834   -0.3730 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 38  1  0  0  0
  4  5  2  0  0  0
  4 22  1  0  0  0
  5  6  1  0  0  0
  5 21  1  0  0  0
  6  7  2  0  0  0
  6 39  1  0  0  0
  7  8  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  1  0  0  0
 10 40  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 41  1  0  0  0
 13 14  2  0  0  0
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 15 16  2  0  0  0
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 27 28  2  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
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 29 30  2  0  0  0
 29 57  1  0  0  0
 30 31  1  0  0  0
 30 58  1  0  0  0
 31 32  2  0  0  0
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 32 33  1  0  0  0
 34 60  1  0  0  0
 34 61  1  0  0  0
 34 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1915671

>  <PubChem CID>
11259714

>  <Formula>
C27H28N2O5

>  <Molecular Weight>
460.530000

>  <IUPAC Name>
2-[3-[[2,5-dimethyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]acetic acid

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

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

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

>  <InChI Std. ID>
InChI=1S/C27H28N2O5/c1-17-12-25(33-16-21-15-29(3)23-9-4-5-10-24(23)34-21)18(2)11-22(17)27(32)28-20-8-6-7-19(13-20)14-26(30)31/h4-13,21H,14-16H2,1-3H3,(H,28,32)(H,30,31)/t21-/m0/s1

>  <InChI Key>
KDQQDGQGYXWECN-NRFANRHFSA-N

