
 CHEMBL1819616

 59 62  0  0  0  0  0  0  0  0999 V2000
    0.3874    0.1583   -2.2391 C   0  0  0  0  0
    1.8172    0.3776   -1.8336 C   0  0  0  0  0
    2.2828    1.5010   -1.1233 C   0  0  0  0  0
    3.6631    1.6418   -0.8842 C   0  0  0  0  0
    4.5777    0.6678   -1.2971 C   0  0  0  0  0
    4.1199   -0.4663   -1.9528 C   0  0  0  0  0
    2.7515   -0.6078   -2.2073 C   0  0  0  0  0
    4.8787   -1.5063   -2.3974 O   0  0  0  0  0
    6.3002   -1.3719   -2.3586 C   0  0  0  0  0
    6.9096   -2.6209   -3.0011 C   0  0  0  0  0
    6.5663   -3.8747   -2.1891 C   0  0  0  0  0
    7.0547   -5.0673   -2.8955 N   0  0  0  0  0
    8.3428   -4.8963   -3.4372 C   0  0  0  0  0
    9.0687   -5.9724   -3.9733 C   0  0  0  0  0
   10.3473   -5.7965   -4.5162 C   0  0  0  0  0
   10.9328   -4.5352   -4.5374 C   0  0  0  0  0
   10.2319   -3.4433   -4.0353 C   0  0  0  0  0
    8.9453   -3.6167   -3.5163 C   0  0  0  0  0
    8.3337   -2.4596   -3.0761 O   0  0  0  0  0
    6.7180   -6.3477   -2.2840 C   0  0  0  0  0
    1.4230    2.6176   -0.6193 C   0  0  0  0  0
    1.8560    3.7611   -0.7097 O   0  0  0  0  0
    0.2102    2.2468   -0.0698 N   0  0  0  0  0
   -0.7815    3.1032    0.4568 C   0  0  0  0  0
   -2.0486    2.5571    0.6712 C   0  0  0  0  0
   -3.0771    3.3613    1.1491 C   0  0  0  0  0
   -2.8645    4.6986    1.4585 C   0  0  0  0  0
   -1.5860    5.2520    1.3117 C   0  0  0  0  0
   -0.5600    4.4472    0.7755 C   0  0  0  0  0
   -1.3016    6.7000    1.6493 C   0  0  0  0  0
   -1.9197    7.2224    2.9224 C   0  0  0  0  0
   -2.3208    8.3637    3.0923 O   0  0  0  0  0
   -1.9380    6.3459    3.9444 O   0  0  0  0  0
   -4.2991    2.8373    1.3095 F   0  0  0  0  0
   -0.1028    1.1025   -2.5049 H   0  0  0  0  0
   -0.1653   -0.3381   -1.4382 H   0  0  0  0  0
    0.3265   -0.4795   -3.1305 H   0  0  0  0  0
    4.0348    2.5281   -0.3692 H   0  0  0  0  0
    5.6309    0.8282   -1.0899 H   0  0  0  0  0
    2.4157   -1.4990   -2.7366 H   0  0  0  0  0
    6.6529   -1.2735   -1.3237 H   0  0  0  0  0
    6.6183   -0.4843   -2.9196 H   0  0  0  0  0
    6.5098   -2.7146   -4.0214 H   0  0  0  0  0
    5.4819   -3.9604   -2.0561 H   0  0  0  0  0
    7.0280   -3.8268   -1.1940 H   0  0  0  0  0
    8.6467   -6.9716   -3.9956 H   0  0  0  0  0
   10.8805   -6.6507   -4.9262 H   0  0  0  0  0
   11.9265   -4.4004   -4.9565 H   0  0  0  0  0
   10.6757   -2.4521   -4.0628 H   0  0  0  0  0
    5.7219   -6.3049   -1.8282 H   0  0  0  0  0
    7.4331   -6.6127   -1.4976 H   0  0  0  0  0
    6.6799   -7.1482   -3.0296 H   0  0  0  0  0
   -0.0165    1.2614   -0.0668 H   0  0  0  0  0
   -2.2711    1.5215    0.4386 H   0  0  0  0  0
   -3.6979    5.2883    1.8279 H   0  0  0  0  0
    0.4243    4.8896    0.6418 H   0  0  0  0  0
   -1.6637    7.3146    0.8172 H   0  0  0  0  0
   -0.2215    6.8620    1.7422 H   0  0  0  0  0
   -2.3333    6.8503    4.6868 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
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 12 13  1  0  0  0
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 13 14  2  0  0  0
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 30 31  1  0  0  0
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 31 33  1  0  0  0
 31 32  2  0  0  0
 33 59  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1819616

>  <PubChem CID>
56682058

>  <Formula>
C26H25FN2O5

>  <Molecular Weight>
464.493000

>  <IUPAC Name>
2-[3-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(=CC(=C4)CC(=O)O)F

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

>  <InChI Std. ID>
InChI=1S/C26H25FN2O5/c1-16-9-20(33-15-21-14-29(2)23-5-3-4-6-24(23)34-21)7-8-22(16)26(32)28-19-11-17(12-25(30)31)10-18(27)13-19/h3-11,13,21H,12,14-15H2,1-2H3,(H,28,32)(H,30,31)/t21-/m0/s1

>  <InChI Key>
WYGORWBKEKKXDY-NRFANRHFSA-N

