
 CHEMBL1819610

 62 65  0  0  0  0  0  0  0  0999 V2000
    0.8773    0.4060   -1.1542 C   0  0  0  0  0
    2.3494    0.6901   -1.0809 C   0  0  0  0  0
    2.9634    1.6653   -0.2672 C   0  0  0  0  0
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    3.1693   -0.1244   -1.8975 C   0  0  0  0  0
    5.1817   -0.9198   -2.7280 O   0  0  0  0  0
    6.6055   -1.0563   -2.6798 C   0  0  0  0  0
    7.0560   -2.0082   -1.5630 C   0  0  0  0  0
    8.5852   -2.0592   -1.5154 C   0  0  0  0  0
    9.0294   -2.9259   -0.4167 N   0  0  0  0  0
    8.3012   -4.1323   -0.3515 C   0  0  0  0  0
    8.7195   -5.2147    0.4405 C   0  0  0  0  0
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    6.8153   -6.5493   -0.2325 C   0  0  0  0  0
    6.3604   -5.4882   -1.0076 C   0  0  0  0  0
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    6.5300   -3.3160   -1.8524 O   0  0  0  0  0
   10.4709   -2.9798   -0.1943 C   0  0  0  0  0
    2.3039    2.6594    0.6653 C   0  0  0  0  0
    2.9989    3.1534    1.5508 O   0  0  0  0  0
    0.9640    2.9553    0.4841 N   0  0  0  0  0
    0.2054    3.9174    1.2006 C   0  0  0  0  0
    0.8254    5.0349    1.7722 C   0  0  0  0  0
    0.0749    6.0370    2.3816 C   0  0  0  0  0
   -1.3090    5.9317    2.4375 C   0  0  0  0  0
   -1.9658    4.8106    1.9047 C   0  0  0  0  0
   -1.2055    3.7843    1.2813 C   0  0  0  0  0
   -1.9114    2.5672    0.7316 C   0  0  0  0  0
   -3.4765    4.7703    2.0051 C   0  0  0  0  0
   -4.1610    5.2219    0.7427 C   0  0  0  0  0
   -4.0933    6.3254    0.2267 O   0  0  0  0  0
   -4.9247    4.2610    0.1833 O   0  0  0  0  0
    0.3658    1.1770   -1.7384 H   0  0  0  0  0
    0.4509    0.3199   -0.1515 H   0  0  0  0  0
    0.6743   -0.5510   -1.6490 H   0  0  0  0  0
    4.8874    2.4595    0.3598 H   0  0  0  0  0
    6.2444    1.0030   -1.0002 H   0  0  0  0  0
    2.7134   -0.8720   -2.5476 H   0  0  0  0  0
    7.1005   -0.0803   -2.6302 H   0  0  0  0  0
    6.8864   -1.4898   -3.6476 H   0  0  0  0  0
    6.6387   -1.6838   -0.6007 H   0  0  0  0  0
    8.9832   -1.0494   -1.3602 H   0  0  0  0  0
    8.9892   -2.4403   -2.4631 H   0  0  0  0  0
    9.6215   -5.1511    1.0408 H   0  0  0  0  0
    8.3460   -7.2293    1.1167 H   0  0  0  0  0
    6.2501   -7.4760   -0.1899 H   0  0  0  0  0
    5.4365   -5.5817   -1.5715 H   0  0  0  0  0
   10.9200   -1.9938   -0.3591 H   0  0  0  0  0
   10.9537   -3.6848   -0.8805 H   0  0  0  0  0
   10.7061   -3.2552    0.8387 H   0  0  0  0  0
    0.4472    2.4354   -0.1973 H   0  0  0  0  0
    1.9008    5.1765    1.7103 H   0  0  0  0  0
    0.5737    6.9103    2.7937 H   0  0  0  0  0
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   -2.3360    2.7878   -0.2517 H   0  0  0  0  0
   -2.7052    2.2292    1.4036 H   0  0  0  0  0
   -3.8296    5.4208    2.8153 H   0  0  0  0  0
   -3.8239    3.7727    2.2922 H   0  0  0  0  0
   -5.3002    4.7005   -0.6092 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 21  1  0  0  0
  4  5  2  0  0  0
  4 38  1  0  0  0
  5  6  1  0  0  0
  5 39  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 41  1  0  0  0
  9 42  1  0  0  0
 10 11  1  0  0  0
 10 19  1  0  0  0
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 11 12  1  0  0  0
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 31 32  1  0  0  0
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 32 34  1  0  0  0
 32 33  2  0  0  0
 34 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1819610

>  <PubChem CID>
56668528

>  <Formula>
C27H28N2O5

>  <Molecular Weight>
460.530000

>  <IUPAC Name>
2-[2-methyl-3-[[2-methyl-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=C(C=CC(=C1)OCC2CN(C3=CC=CC=C3O2)C)C(=O)NC4=CC=CC(=C4C)CC(=O)O

>  <Isomeric SMILES>
CC1=C(C=CC(=C1)OC[C@@H]2CN(C3=CC=CC=C3O2)C)C(=O)NC4=CC=CC(=C4C)CC(=O)O

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

>  <InChI Key>
WPIXAMNBYQUUCI-NRFANRHFSA-N

