
 CHEMBL1819617

 59 62  0  0  0  0  0  0  0  0999 V2000
    1.2459    1.5056   -1.4257 C   0  0  0  0  0
    2.6035    1.0407   -0.9773 C   0  0  0  0  0
    3.2653    1.6003    0.1366 C   0  0  0  0  0
    4.5579    1.1665    0.4778 C   0  0  0  0  0
    5.1709    0.1444   -0.2448 C   0  0  0  0  0
    4.4882   -0.4623   -1.2933 C   0  0  0  0  0
    3.2360    0.0068   -1.6896 C   0  0  0  0  0
    5.0964   -1.4982   -1.9499 O   0  0  0  0  0
    4.4546   -2.7598   -1.6721 C   0  0  0  0  0
    5.1412   -3.4910   -0.5085 C   0  0  0  0  0
    4.5606   -4.8980   -0.3447 C   0  0  0  0  0
    5.2603   -5.6157    0.7319 N   0  0  0  0  0
    5.5085   -4.8120    1.8638 C   0  0  0  0  0
    5.9748   -5.3466    3.0751 C   0  0  0  0  0
    6.2300   -4.5328    4.1881 C   0  0  0  0  0
    6.0322   -3.1586    4.1153 C   0  0  0  0  0
    5.5863   -2.5959    2.9254 C   0  0  0  0  0
    5.3472   -3.4099    1.8140 C   0  0  0  0  0
    4.9099   -2.7415    0.6961 O   0  0  0  0  0
    4.8382   -6.9953    0.9534 C   0  0  0  0  0
    2.6288    2.6703    0.9682 C   0  0  0  0  0
    2.0549    3.5937    0.4072 O   0  0  0  0  0
    2.7553    2.4763    2.3341 N   0  0  0  0  0
    2.2840    3.3171    3.3656 C   0  0  0  0  0
    1.6336    4.5347    3.1416 C   0  0  0  0  0
    1.1690    5.3146    4.2165 C   0  0  0  0  0
    1.3677    4.8539    5.5171 C   0  0  0  0  0
    2.0273    3.6550    5.7598 C   0  0  0  0  0
    2.4849    2.8883    4.6849 C   0  0  0  0  0
    0.9200    5.5708    6.5578 F   0  0  0  0  0
    0.4188    6.5987    3.9664 C   0  0  0  0  0
   -1.0774    6.4593    3.8447 C   0  0  0  0  0
   -1.8503    7.3922    3.6621 O   0  0  0  0  0
   -1.5602    5.2076    3.9310 O   0  0  0  0  0
    1.2905    2.5418   -1.7750 H   0  0  0  0  0
    0.5200    1.4163   -0.6115 H   0  0  0  0  0
    0.8731    0.9018   -2.2608 H   0  0  0  0  0
    5.1039    1.6278    1.2974 H   0  0  0  0  0
    6.1635   -0.2030    0.0287 H   0  0  0  0  0
    2.7503   -0.4412   -2.5532 H   0  0  0  0  0
    4.5519   -3.3559   -2.5868 H   0  0  0  0  0
    3.3809   -2.6389   -1.4784 H   0  0  0  0  0
    6.2247   -3.5189   -0.6915 H   0  0  0  0  0
    4.6710   -5.4578   -1.2808 H   0  0  0  0  0
    3.4897   -4.8453   -0.1055 H   0  0  0  0  0
    6.1635   -6.4103    3.1787 H   0  0  0  0  0
    6.5906   -4.9806    5.1109 H   0  0  0  0  0
    6.2334   -2.5286    4.9763 H   0  0  0  0  0
    5.4383   -1.5236    2.8496 H   0  0  0  0  0
    4.5918   -7.4777    0.0006 H   0  0  0  0  0
    3.9472   -7.0407    1.5901 H   0  0  0  0  0
    5.6389   -7.5913    1.4022 H   0  0  0  0  0
    3.1840    1.6102    2.6332 H   0  0  0  0  0
    1.4606    4.8980    2.1334 H   0  0  0  0  0
    2.1730    3.3219    6.7817 H   0  0  0  0  0
    2.9914    1.9502    4.8967 H   0  0  0  0  0
    0.7883    7.0570    3.0416 H   0  0  0  0  0
    0.6246    7.3025    4.7820 H   0  0  0  0  0
   -2.5265    5.3128    3.8109 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
 10 43  1  0  0  0
 11 12  1  0  0  0
 11 44  1  0  0  0
 11 45  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
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 15 16  2  0  0  0
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 24 29  1  0  0  0
 25 26  1  0  0  0
 25 54  1  0  0  0
 26 27  2  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
 27 30  1  0  0  0
 28 29  2  0  0  0
 28 55  1  0  0  0
 29 56  1  0  0  0
 31 32  1  0  0  0
 31 57  1  0  0  0
 31 58  1  0  0  0
 32 34  1  0  0  0
 32 33  2  0  0  0
 34 59  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1819617

>  <PubChem CID>
56658146

>  <Formula>
C26H25FN2O5

>  <Molecular Weight>
464.493000

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

>  <XlogP>
4.3

>  <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)F)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)F)CC(=O)O

>  <InChI Std. ID>
InChI=1S/C26H25FN2O5/c1-16-11-19(33-15-20-14-29(2)23-5-3-4-6-24(23)34-20)8-9-21(16)26(32)28-18-7-10-22(27)17(12-18)13-25(30)31/h3-12,20H,13-15H2,1-2H3,(H,28,32)(H,30,31)/t20-/m0/s1

>  <InChI Key>
HQZSKUFYKQHNFM-FQEVSTJZSA-N

