
 CHEMBL1819605

 56 59  0  0  0  0  0  0  0  0999 V2000
    9.0121   -1.2573    5.5394 C   0  0  0  0  0
    7.8761   -2.0569    5.0932 N   0  0  0  0  0
    7.6179   -2.0441    3.6475 C   0  0  0  0  0
    6.3502   -2.8362    3.3156 C   0  0  0  0  0
    6.5121   -4.2067    3.7064 O   0  0  0  0  0
    6.9945   -4.3478    4.9841 C   0  0  0  0  0
    6.7917   -5.6130    5.5442 C   0  0  0  0  0
    7.2555   -5.8896    6.8245 C   0  0  0  0  0
    7.9215   -4.8992    7.5380 C   0  0  0  0  0
    8.1260   -3.6338    6.9709 C   0  0  0  0  0
    7.6857   -3.3270    5.6732 C   0  0  0  0  0
    6.0980   -2.7788    1.8005 C   0  0  0  0  0
    4.8821   -3.4332    1.4275 O   0  0  0  0  0
    4.9150   -4.7565    1.0868 C   0  0  0  0  0
    6.0300   -5.5926    1.0757 C   0  0  0  0  0
    5.9018   -6.9457    0.7336 C   0  0  0  0  0
    4.6574   -7.4847    0.3890 C   0  0  0  0  0
    3.5473   -6.6401    0.3850 C   0  0  0  0  0
    3.6753   -5.2904    0.7345 C   0  0  0  0  0
    4.6068   -8.8600    0.0693 N   0  0  0  0  0
    3.4779   -9.5941   -0.2519 C   0  0  0  0  0
    2.3247   -9.1758   -0.2789 O   0  0  0  0  0
    3.6940  -11.0400   -0.5561 C   0  0  0  0  0
    2.6232  -11.9181   -0.3221 C   0  0  0  0  0
    2.7313  -13.2843   -0.6147 C   0  0  0  0  0
    3.9354  -13.7669   -1.1430 C   0  0  0  0  0
    5.0015  -12.8986   -1.3890 C   0  0  0  0  0
    4.8829  -11.5359   -1.1030 C   0  0  0  0  0
    1.5657  -14.2131   -0.3674 C   0  0  0  0  0
    0.9535  -14.7814   -1.6249 C   0  0  0  0  0
    1.0739  -14.3844   -2.7710 O   0  0  0  0  0
    0.1660  -15.8473   -1.3621 O   0  0  0  0  0
    9.0816   -0.3328    4.9549 H   0  0  0  0  0
    9.9545   -1.8023    5.4138 H   0  0  0  0  0
    8.9014   -0.9524    6.5847 H   0  0  0  0  0
    7.5040   -1.0069    3.3105 H   0  0  0  0  0
    8.4837   -2.4742    3.1258 H   0  0  0  0  0
    5.4737   -2.4360    3.8435 H   0  0  0  0  0
    6.2586   -6.3729    4.9790 H   0  0  0  0  0
    7.0904   -6.8687    7.2649 H   0  0  0  0  0
    8.2800   -5.1040    8.5435 H   0  0  0  0  0
    8.6345   -2.8915    7.5774 H   0  0  0  0  0
    6.9512   -3.1423    1.2175 H   0  0  0  0  0
    5.9691   -1.7287    1.5107 H   0  0  0  0  0
    7.0162   -5.2404    1.3557 H   0  0  0  0  0
    6.7919   -7.5687    0.7539 H   0  0  0  0  0
    2.5567   -6.9948    0.1236 H   0  0  0  0  0
    2.7938   -4.6575    0.7380 H   0  0  0  0  0
    5.4807   -9.3603    0.1507 H   0  0  0  0  0
    1.6925  -11.5217    0.0831 H   0  0  0  0  0
    4.0436  -14.8215   -1.3896 H   0  0  0  0  0
    5.9193  -13.2851   -1.8263 H   0  0  0  0  0
    5.7113  -10.8802   -1.3512 H   0  0  0  0  0
    0.7709  -13.6906    0.1783 H   0  0  0  0  0
    1.9144  -15.0385    0.2644 H   0  0  0  0  0
   -0.1778  -16.1040   -2.2441 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  2 11  1  0  0  0
  3  4  1  0  0  0
  3 36  1  0  0  0
  3 37  1  0  0  0
  4  5  1  0  0  0
  4 12  1  0  0  0
  4 38  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 39  1  0  0  0
  8  9  2  0  0  0
  8 40  1  0  0  0
  9 10  1  0  0  0
  9 41  1  0  0  0
 10 11  2  0  0  0
 10 42  1  0  0  0
 12 13  1  0  0  0
 12 43  1  0  0  0
 12 44  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 45  1  0  0  0
 16 17  2  0  0  0
 16 46  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  2  0  0  0
 18 47  1  0  0  0
 19 48  1  0  0  0
 20 21  1  0  0  0
 20 49  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 50  1  0  0  0
 25 26  2  0  0  0
 25 29  1  0  0  0
 26 27  1  0  0  0
 26 51  1  0  0  0
 27 28  2  0  0  0
 27 52  1  0  0  0
 28 53  1  0  0  0
 29 30  1  0  0  0
 29 54  1  0  0  0
 29 55  1  0  0  0
 30 32  1  0  0  0
 30 31  2  0  0  0
 32 56  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1819605

>  <PubChem CID>
56658144

>  <Formula>
C25H24N2O5

>  <Molecular Weight>
432.476000

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

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

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

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

>  <InChI Std. ID>
InChI=1S/C25H24N2O5/c1-27-15-21(32-23-8-3-2-7-22(23)27)16-31-20-11-9-19(10-12-20)26-25(30)18-6-4-5-17(13-18)14-24(28)29/h2-13,21H,14-16H2,1H3,(H,26,30)(H,28,29)/t21-/m0/s1

>  <InChI Key>
XBQDNUNBWGAMTQ-NRFANRHFSA-N

