
 CHEMBL1915675

 65 68  0  0  0  0  0  0  0  0999 V2000
   -0.0304    1.6349   -3.3997 C   0  0  0  0  0
    0.6785    0.7476   -2.4117 C   0  0  0  0  0
    1.3533    1.2562   -1.2811 C   0  0  0  0  0
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    1.9155   -1.0324   -0.6073 C   0  0  0  0  0
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    2.5750   -1.9753    0.3689 C   0  0  0  0  0
    1.8605   -2.0667    1.6950 C   0  0  0  0  0
    1.6266   -1.1593    2.4761 O   0  0  0  0  0
    1.4869   -3.3274    2.0025 O   0  0  0  0  0
    1.3743    2.6553   -1.0666 N   0  0  0  0  0
    2.0071    3.3469   -0.0488 C   0  0  0  0  0
    2.7550    2.9018    0.8090 O   0  0  0  0  0
    1.7432    4.8154   -0.0667 C   0  0  0  0  0
    0.4281    5.3056    0.0765 C   0  0  0  0  0
    0.2196    6.6937    0.0350 C   0  0  0  0  0
    1.2823    7.5869   -0.1161 C   0  0  0  0  0
    2.5818    7.0932   -0.2166 C   0  0  0  0  0
    2.8300    5.7082   -0.1951 C   0  0  0  0  0
    4.2537    5.2226   -0.2719 C   0  0  0  0  0
    0.9220    8.9055   -0.1098 O   0  0  0  0  0
    1.8857    9.8520   -0.5882 C   0  0  0  0  0
    1.2897   11.2613   -0.4736 C   0  0  0  0  0
    2.1256   12.2546   -1.2839 C   0  0  0  0  0
    1.5361   13.5966   -1.1971 N   0  0  0  0  0
    1.1892   13.9445    0.1245 C   0  0  0  0  0
    0.9011   15.2669    0.5007 C   0  0  0  0  0
    0.5683   15.6006    1.8202 C   0  0  0  0  0
    0.5032   14.6143    2.7980 C   0  0  0  0  0
    0.7556   13.2915    2.4528 C   0  0  0  0  0
    1.0752   12.9592    1.1323 C   0  0  0  0  0
    1.3018   11.6187    0.9205 O   0  0  0  0  0
    2.1382   14.6154   -2.0500 C   0  0  0  0  0
   -0.7631    4.4073    0.2699 C   0  0  0  0  0
    0.6415    2.4145   -3.7722 H   0  0  0  0  0
   -0.9055    2.0954   -2.9299 H   0  0  0  0  0
   -0.3777    1.0704   -4.2720 H   0  0  0  0  0
    2.4722    0.7119    0.4951 H   0  0  0  0  0
    1.1923   -2.5927   -1.9202 H   0  0  0  0  0
    0.1141   -1.0523   -3.4840 H   0  0  0  0  0
    3.6091   -1.6633    0.5566 H   0  0  0  0  0
    2.6424   -2.9787   -0.0703 H   0  0  0  0  0
    1.0473   -3.2218    2.8730 H   0  0  0  0  0
    0.8716    3.2210   -1.7358 H   0  0  0  0  0
   -0.7869    7.0967    0.1386 H   0  0  0  0  0
    3.4295    7.7668   -0.2903 H   0  0  0  0  0
    4.5637    4.8006    0.6893 H   0  0  0  0  0
    4.9429    6.0408   -0.5078 H   0  0  0  0  0
    4.3650    4.4715   -1.0601 H   0  0  0  0  0
    2.1151    9.6194   -1.6349 H   0  0  0  0  0
    2.7945    9.8029    0.0227 H   0  0  0  0  0
    0.2442   11.2514   -0.8111 H   0  0  0  0  0
    2.1527   11.9406   -2.3342 H   0  0  0  0  0
    3.1593   12.2863   -0.9142 H   0  0  0  0  0
    0.9253   16.0723   -0.2261 H   0  0  0  0  0
    0.3583   16.6352    2.0787 H   0  0  0  0  0
    0.2483   14.8716    3.8221 H   0  0  0  0  0
    0.6964   12.5104    3.2057 H   0  0  0  0  0
    2.4158   14.1870   -3.0197 H   0  0  0  0  0
    3.0454   15.0294   -1.5958 H   0  0  0  0  0
    1.4330   15.4251   -2.2635 H   0  0  0  0  0
   -1.1212    4.0424   -0.6977 H   0  0  0  0  0
   -1.5848    4.9448    0.7559 H   0  0  0  0  0
   -0.5216    3.5577    0.9161 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 12  1  0  0  0
  4  5  2  0  0  0
  4 39  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 40  1  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 42  1  0  0  0
  8 43  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
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 31 32  2  0  0  0
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 32 33  1  0  0  0
 34 60  1  0  0  0
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 35 65  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1915675

>  <PubChem CID>
11202310

>  <Formula>
C28H30N2O5

>  <Molecular Weight>
474.557000

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

>  <XlogP>
4.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=C(C=C(C=C1)CC(=O)O)NC(=O)C2=C(C=C(C=C2C)OCC3CN(C4=CC=CC=C4O3)C)C

>  <Isomeric SMILES>
CC1=C(C=C(C=C1)CC(=O)O)NC(=O)C2=C(C=C(C=C2C)OC[C@@H]3CN(C4=CC=CC=C4O3)C)C

>  <InChI Std. ID>
InChI=1S/C28H30N2O5/c1-17-9-10-20(14-26(31)32)13-23(17)29-28(33)27-18(2)11-21(12-19(27)3)34-16-22-15-30(4)24-7-5-6-8-25(24)35-22/h5-13,22H,14-16H2,1-4H3,(H,29,33)(H,31,32)/t22-/m0/s1

>  <InChI Key>
MCJBGFFYRJASCF-QFIPXVFZSA-N

