
 CHEMBL365696

 61 65  0  0  0  0  0  0  0  0999 V2000
    1.5001    0.6293    0.3032 C   0  0  0  0  0
    0.7532   -0.6427    0.0827 C   0  0  0  0  0
   -0.5596   -0.7911   -0.3006 C   0  0  0  0  0
   -0.8372   -2.1725   -0.4251 C   0  0  0  0  0
   -2.0187   -2.8861   -0.7598 C   0  0  0  0  0
   -1.9677   -4.2912   -0.7584 C   0  0  0  0  0
   -0.8044   -4.9668   -0.4137 C   0  0  0  0  0
    0.3535   -4.2692   -0.0635 C   0  0  0  0  0
    0.3412   -2.8610   -0.1058 C   0  0  0  0  0
    1.3318   -1.9101    0.1945 N   0  0  0  0  0
    2.6794   -2.1553    0.5749 C   0  0  0  0  0
    3.2261   -1.3098    1.2848 O   0  0  0  0  0
    3.5155   -3.3085    0.1583 C   0  0  0  0  0
    4.5159   -3.7682    1.0232 C   0  0  0  0  0
    5.3920   -4.7766    0.6117 C   0  0  0  0  0
    5.2954   -5.3197   -0.6714 C   0  0  0  0  0
    4.2832   -4.8766   -1.5243 C   0  0  0  0  0
    3.4104   -3.8575   -1.1226 C   0  0  0  0  0
    6.2174   -6.2869   -0.9660 O   0  0  0  0  0
    6.6540   -6.3930   -2.3277 C   0  0  0  0  0
    7.8383   -5.4718   -2.6538 C   0  0  0  0  0
    9.0445   -5.7626   -1.7589 C   0  0  0  0  0
   10.1904   -4.9722   -2.2361 N   0  0  0  0  0
    9.8434   -3.6169   -2.4256 C   0  0  0  0  0
   10.8100   -2.6042   -2.5378 C   0  0  0  0  0
   10.4496   -1.2599   -2.6956 C   0  0  0  0  0
    9.1088   -0.8956   -2.7549 C   0  0  0  0  0
    8.1275   -1.8788   -2.6863 C   0  0  0  0  0
    8.4891   -3.2228   -2.5506 C   0  0  0  0  0
    7.4279   -4.1018   -2.5240 O   0  0  0  0  0
   11.4791   -5.2845   -1.6292 C   0  0  0  0  0
   -3.3349   -2.1945   -1.0431 C   0  0  0  0  0
   -4.1386   -1.9379    0.2087 C   0  0  0  0  0
   -4.2101   -2.6341    1.2076 O   0  0  0  0  0
   -4.8925   -0.8214    0.1154 O   0  0  0  0  0
    1.7000    0.7830    1.3678 H   0  0  0  0  0
    0.9149    1.4851   -0.0509 H   0  0  0  0  0
    2.4449    0.6349   -0.2497 H   0  0  0  0  0
   -1.2517    0.0246   -0.4699 H   0  0  0  0  0
   -2.8602   -4.8680   -0.9953 H   0  0  0  0  0
   -0.8030   -6.0544   -0.3907 H   0  0  0  0  0
    1.2264   -4.8313    0.2519 H   0  0  0  0  0
    4.6352   -3.3255    2.0106 H   0  0  0  0  0
    6.1751   -5.1152    1.2856 H   0  0  0  0  0
    4.1416   -5.2968   -2.5137 H   0  0  0  0  0
    2.6665   -3.4982   -1.8295 H   0  0  0  0  0
    5.8426   -6.2411   -3.0436 H   0  0  0  0  0
    6.9726   -7.4338   -2.4620 H   0  0  0  0  0
    8.1045   -5.6391   -3.7072 H   0  0  0  0  0
    9.2948   -6.8287   -1.8126 H   0  0  0  0  0
    8.8369   -5.5131   -0.7101 H   0  0  0  0  0
   11.8695   -2.8365   -2.5047 H   0  0  0  0  0
   11.2227   -0.4992   -2.7686 H   0  0  0  0  0
    8.8287    0.1483   -2.8638 H   0  0  0  0  0
    7.0777   -1.6054   -2.7427 H   0  0  0  0  0
   11.5834   -6.3665   -1.4905 H   0  0  0  0  0
   11.5842   -4.8087   -0.6481 H   0  0  0  0  0
   12.3083   -4.9785   -2.2757 H   0  0  0  0  0
   -3.9473   -2.7899   -1.7297 H   0  0  0  0  0
   -3.1345   -1.2388   -1.5416 H   0  0  0  0  0
   -5.3587   -0.7883    0.9778 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 10  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 39  1  0  0  0
  4  9  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5 32  1  0  0  0
  6  7  2  0  0  0
  6 40  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
 10 11  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 43  1  0  0  0
 15 16  2  0  0  0
 15 44  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  2  0  0  0
 17 45  1  0  0  0
 18 46  1  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 20 47  1  0  0  0
 20 48  1  0  0  0
 21 22  1  0  0  0
 21 30  1  0  0  0
 21 49  1  0  0  0
 22 23  1  0  0  0
 22 50  1  0  0  0
 22 51  1  0  0  0
 23 24  1  0  0  0
 23 31  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 52  1  0  0  0
 26 27  2  0  0  0
 26 53  1  0  0  0
 27 28  1  0  0  0
 27 54  1  0  0  0
 28 29  2  0  0  0
 28 55  1  0  0  0
 29 30  1  0  0  0
 31 56  1  0  0  0
 31 57  1  0  0  0
 31 58  1  0  0  0
 32 33  1  0  0  0
 32 59  1  0  0  0
 32 60  1  0  0  0
 33 35  1  0  0  0
 33 34  2  0  0  0
 35 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL365696

>  <PubChem CID>
10183680

>  <Formula>
C28H26N2O5

>  <Molecular Weight>
470.525000

>  <IUPAC Name>
2-[2-methyl-1-[4-[[(2R)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]indol-4-yl]acetic acid

>  <XlogP>
5.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=CC2=C(C=CC=C2N1C(=O)C3=CC=C(C=C3)OCC4CN(C5=CC=CC=C5O4)C)CC(=O)O

>  <Isomeric SMILES>
CC1=CC2=C(C=CC=C2N1C(=O)C3=CC=C(C=C3)OC[C@H]4CN(C5=CC=CC=C5O4)C)CC(=O)O

>  <InChI Std. ID>
InChI=1S/C28H26N2O5/c1-18-14-23-20(15-27(31)32)6-5-8-24(23)30(18)28(33)19-10-12-21(13-11-19)34-17-22-16-29(2)25-7-3-4-9-26(25)35-22/h3-14,22H,15-17H2,1-2H3,(H,31,32)/t22-/m1/s1

>  <InChI Key>
XECAIYOLUPUKEJ-JOCHJYFZSA-N

