
 CHEMBL1819618

 63 66  0  0  0  0  0  0  0  0999 V2000
    1.0862    0.8217   -1.0906 C   0  0  0  0  0
    2.5197    0.5790   -0.7005 C   0  0  0  0  0
    3.1929    1.3845    0.2439 C   0  0  0  0  0
    4.5251    1.0991    0.5801 C   0  0  0  0  0
    5.1876    0.0252   -0.0128 C   0  0  0  0  0
    4.5201   -0.7968   -0.9165 C   0  0  0  0  0
    3.2008   -0.5131   -1.2726 C   0  0  0  0  0
    5.2510   -1.8356   -1.4197 O   0  0  0  0  0
    4.5204   -3.0548   -1.6258 C   0  0  0  0  0
    5.4620   -4.2362   -1.3636 C   0  0  0  0  0
    4.8104   -5.5450   -1.8136 C   0  0  0  0  0
    5.7351   -6.6663   -1.5992 N   0  0  0  0  0
    6.3550   -6.6193   -0.3331 C   0  0  0  0  0
    7.0531   -7.7155    0.1999 C   0  0  0  0  0
    7.6582   -7.6591    1.4624 C   0  0  0  0  0
    7.5887   -6.4968    2.2224 C   0  0  0  0  0
    6.9282   -5.3848    1.7124 C   0  0  0  0  0
    6.3384   -5.4390    0.4457 C   0  0  0  0  0
    5.7209   -4.2739    0.0521 O   0  0  0  0  0
    5.2931   -7.9617   -2.1044 C   0  0  0  0  0
    2.4968    2.5120    0.9391 C   0  0  0  0  0
    1.3507    2.3434    1.3271 O   0  0  0  0  0
    3.2636    3.6580    1.0843 N   0  0  0  0  0
    2.8929    4.8589    1.7239 C   0  0  0  0  0
    1.6280    5.1025    2.2569 C   0  0  0  0  0
    1.3133    6.3351    2.8681 C   0  0  0  0  0
    2.2952    7.3348    2.9469 C   0  0  0  0  0
    3.5723    7.0831    2.4390 C   0  0  0  0  0
    3.8635    5.8601    1.8239 C   0  0  0  0  0
    1.9382    8.4993    3.5714 O   0  0  0  0  0
    2.6634    9.6641    3.1933 C   0  0  0  0  0
   -0.0901    6.5440    3.3962 C   0  0  0  0  0
   -1.1376    6.6464    2.3140 C   0  0  0  0  0
   -0.9803    6.7337    1.1070 O   0  0  0  0  0
   -2.3892    6.6456    2.8249 O   0  0  0  0  0
    0.9064    1.8841   -1.2824 H   0  0  0  0  0
    0.4151    0.4675   -0.3024 H   0  0  0  0  0
    0.8315    0.2883   -2.0132 H   0  0  0  0  0
    5.0501    1.6803    1.3342 H   0  0  0  0  0
    6.2168   -0.1979    0.2588 H   0  0  0  0  0
    2.6886   -1.1339   -2.0030 H   0  0  0  0  0
    4.1684   -3.0646   -2.6634 H   0  0  0  0  0
    3.6632   -3.1253   -0.9433 H   0  0  0  0  0
    6.4181   -4.0665   -1.8778 H   0  0  0  0  0
    4.5588   -5.4843   -2.8791 H   0  0  0  0  0
    3.8817   -5.7285   -1.2568 H   0  0  0  0  0
    7.1485   -8.6412   -0.3584 H   0  0  0  0  0
    8.1859   -8.5280    1.8470 H   0  0  0  0  0
    8.0544   -6.4529    3.2028 H   0  0  0  0  0
    6.8771   -4.4673    2.2921 H   0  0  0  0  0
    4.7615   -7.8403   -3.0551 H   0  0  0  0  0
    4.6108   -8.4518   -1.4008 H   0  0  0  0  0
    6.1425   -8.6210   -2.3102 H   0  0  0  0  0
    4.1861    3.6490    0.6717 H   0  0  0  0  0
    0.8458    4.3522    2.1915 H   0  0  0  0  0
    4.3680    7.8152    2.5193 H   0  0  0  0  0
    4.8671    5.7020    1.4375 H   0  0  0  0  0
    2.1456   10.5302    3.6169 H   0  0  0  0  0
    2.6830    9.7851    2.1048 H   0  0  0  0  0
    3.6762    9.6505    3.6080 H   0  0  0  0  0
   -0.1577    7.4514    4.0055 H   0  0  0  0  0
   -0.3403    5.6974    4.0473 H   0  0  0  0  0
   -2.9593    6.6994    2.0297 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 21  1  0  0  0
  4  5  2  0  0  0
  4 39  1  0  0  0
  5  6  1  0  0  0
  5 40  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 42  1  0  0  0
  9 43  1  0  0  0
 10 11  1  0  0  0
 10 19  1  0  0  0
 10 44  1  0  0  0
 11 12  1  0  0  0
 11 45  1  0  0  0
 11 46  1  0  0  0
 12 13  1  0  0  0
 12 20  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 47  1  0  0  0
 15 16  2  0  0  0
 15 48  1  0  0  0
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 16 49  1  0  0  0
 17 18  2  0  0  0
 17 50  1  0  0  0
 18 19  1  0  0  0
 20 51  1  0  0  0
 20 52  1  0  0  0
 20 53  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 24  1  0  0  0
 23 54  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 55  1  0  0  0
 26 27  2  0  0  0
 26 32  1  0  0  0
 27 28  1  0  0  0
 27 30  1  0  0  0
 28 29  2  0  0  0
 28 56  1  0  0  0
 29 57  1  0  0  0
 30 31  1  0  0  0
 31 58  1  0  0  0
 31 59  1  0  0  0
 31 60  1  0  0  0
 32 33  1  0  0  0
 32 61  1  0  0  0
 32 62  1  0  0  0
 33 35  1  0  0  0
 33 34  2  0  0  0
 35 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1819618

>  <PubChem CID>
56658147

>  <Formula>
C27H28N2O6

>  <Molecular Weight>
476.529000

>  <IUPAC Name>
2-[2-methoxy-5-[[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>
7

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

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

>  <InChI Std. ID>
InChI=1S/C27H28N2O6/c1-17-12-20(34-16-21-15-29(2)23-6-4-5-7-25(23)35-21)9-10-22(17)27(32)28-19-8-11-24(33-3)18(13-19)14-26(30)31/h4-13,21H,14-16H2,1-3H3,(H,28,32)(H,30,31)/t21-/m0/s1

>  <InChI Key>
NAGFMRPTNOHLQL-NRFANRHFSA-N

