
 CHEMBL1819624

 56 59  0  0  0  0  0  0  0  0999 V2000
    3.3846    0.3046    4.2753 C   0  0  0  0  0
    2.4762   -0.5456    3.5134 N   0  0  0  0  0
    2.9203   -1.9296    3.3015 C   0  0  0  0  0
    1.9422   -2.6543    2.3703 C   0  0  0  0  0
    0.6402   -2.7373    2.9702 O   0  0  0  0  0
    0.2208   -1.5255    3.4777 C   0  0  0  0  0
   -1.1518   -1.4431    3.7352 C   0  0  0  0  0
   -1.6980   -0.2689    4.2437 C   0  0  0  0  0
   -0.8702    0.8204    4.4930 C   0  0  0  0  0
    0.5053    0.7313    4.2486 C   0  0  0  0  0
    1.0932   -0.4471    3.7591 C   0  0  0  0  0
    2.4221   -4.0825    2.0809 C   0  0  0  0  0
    3.6768   -4.0203    1.4021 O   0  0  0  0  0
    4.3162   -5.1893    1.1107 C   0  0  0  0  0
    5.5186   -5.0227    0.4205 C   0  0  0  0  0
    6.3054   -6.1222    0.0607 C   0  0  0  0  0
    5.8968   -7.4166    0.4057 C   0  0  0  0  0
    4.6733   -7.5807    1.0790 C   0  0  0  0  0
    3.8883   -6.4739    1.4325 C   0  0  0  0  0
    6.6803   -8.6546    0.1033 C   0  0  0  0  0
    6.0611   -9.6727   -0.1890 O   0  0  0  0  0
    8.0448   -8.5429    0.2686 N   0  0  0  0  0
    9.0380   -9.5053    0.0057 C   0  0  0  0  0
    8.7927  -10.7441   -0.5976 C   0  0  0  0  0
    9.8492  -11.6396   -0.8467 C   0  0  0  0  0
   11.1456  -11.2723   -0.4836 C   0  0  0  0  0
   11.4061  -10.0479    0.1171 C   0  0  0  0  0
   10.3534   -9.1639    0.3539 C   0  0  0  0  0
   12.1680  -12.1084   -0.7173 F   0  0  0  0  0
    9.6141  -12.9535   -1.5461 C   0  0  0  0  0
    9.9010  -12.8905   -3.0264 C   0  0  0  0  0
    9.8420  -11.9180   -3.7591 O   0  0  0  0  0
   10.2052  -14.1014   -3.5402 O   0  0  0  0  0
    7.7473   -5.7779   -0.8298 Cl  0  0  0  0  0
    4.4265    0.0649    4.0350 H   0  0  0  0  0
    3.2502    0.1638    5.3538 H   0  0  0  0  0
    3.2474    1.3613    4.0242 H   0  0  0  0  0
    3.9245   -1.9183    2.8624 H   0  0  0  0  0
    2.9808   -2.4423    4.2709 H   0  0  0  0  0
    1.8590   -2.1095    1.4187 H   0  0  0  0  0
   -1.7935   -2.2945    3.5262 H   0  0  0  0  0
   -2.7653   -0.2007    4.4353 H   0  0  0  0  0
   -1.2917    1.7466    4.8762 H   0  0  0  0  0
    1.1056    1.6137    4.4452 H   0  0  0  0  0
    1.6815   -4.5948    1.4538 H   0  0  0  0  0
    2.5150   -4.6342    3.0249 H   0  0  0  0  0
    5.8371   -4.0154    0.1550 H   0  0  0  0  0
    4.3285   -8.5819    1.3385 H   0  0  0  0  0
    2.9539   -6.6539    1.9569 H   0  0  0  0  0
    8.3888   -7.6473    0.5958 H   0  0  0  0  0
    7.7894  -11.0210   -0.9091 H   0  0  0  0  0
   12.4230   -9.7870    0.3886 H   0  0  0  0  0
   10.5761   -8.2055    0.8159 H   0  0  0  0  0
    8.5777  -13.2832   -1.4097 H   0  0  0  0  0
   10.2576  -13.7154   -1.0901 H   0  0  0  0  0
   10.3587  -13.9164   -4.4913 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  1  0  0  0
  2 11  1  0  0  0
  3  4  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  4  5  1  0  0  0
  4 12  1  0  0  0
  4 40  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7 41  1  0  0  0
  8  9  2  0  0  0
  8 42  1  0  0  0
  9 10  1  0  0  0
  9 43  1  0  0  0
 10 11  2  0  0  0
 10 44  1  0  0  0
 12 13  1  0  0  0
 12 45  1  0  0  0
 12 46  1  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 47  1  0  0  0
 16 17  2  0  0  0
 16 34  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  2  0  0  0
 18 48  1  0  0  0
 19 49  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 23  1  0  0  0
 22 50  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 51  1  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 26 29  1  0  0  0
 27 28  2  0  0  0
 27 52  1  0  0  0
 28 53  1  0  0  0
 30 31  1  0  0  0
 30 54  1  0  0  0
 30 55  1  0  0  0
 31 33  1  0  0  0
 31 32  2  0  0  0
 33 56  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1819624

>  <PubChem CID>
56668529

>  <Formula>
C25H22ClFN2O5

>  <Molecular Weight>
484.908000

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

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CN1CC(OC2=CC=CC=C21)COC3=CC(=C(C=C3)C(=O)NC4=CC(=C(C=C4)F)CC(=O)O)Cl

>  <Isomeric SMILES>
CN1C[C@H](OC2=CC=CC=C21)COC3=CC(=C(C=C3)C(=O)NC4=CC(=C(C=C4)F)CC(=O)O)Cl

>  <InChI Std. ID>
InChI=1S/C25H22ClFN2O5/c1-29-13-18(34-23-5-3-2-4-22(23)29)14-33-17-7-8-19(20(26)12-17)25(32)28-16-6-9-21(27)15(10-16)11-24(30)31/h2-10,12,18H,11,13-14H2,1H3,(H,28,32)(H,30,31)/t18-/m0/s1

>  <InChI Key>
INJUIJYGLDYSDZ-SFHVURJKSA-N

