
 CHEMBL1813280

 67 71  0  0  0  0  0  0  0  0999 V2000
    1.0889    0.7641   -1.8444 C   0  0  0  0  0
    2.0917    0.1520   -0.8941 C   0  0  0  0  0
    2.5953    0.8977    0.2016 C   0  0  0  0  0
    3.4815    0.3010    1.1093 C   0  0  0  0  0
    3.9579   -0.9860    0.8808 C   0  0  0  0  0
    3.5018   -1.7144   -0.2153 C   0  0  0  0  0
    2.4957   -1.2007   -1.0532 C   0  0  0  0  0
    1.8329   -2.0836   -2.0814 C   0  0  0  0  0
    4.0184   -2.9764   -0.3485 O   0  0  0  0  0
    4.8313   -3.1320   -1.5265 C   0  0  0  0  0
    6.2886   -2.6998   -1.3094 C   0  0  0  0  0
    7.0308   -2.7567   -2.6486 C   0  0  0  0  0
    8.4112   -2.2900   -2.4810 N   0  0  0  0  0
    9.0309   -2.8597   -1.3493 C   0  0  0  0  0
   10.4209   -2.8036   -1.1533 C   0  0  0  0  0
   11.0288   -3.3798   -0.0311 C   0  0  0  0  0
   10.2570   -4.0181    0.9334 C   0  0  0  0  0
    8.8750   -4.0677    0.7834 C   0  0  0  0  0
    8.2679   -3.4810   -0.3316 C   0  0  0  0  0
    6.8950   -3.5977   -0.3651 O   0  0  0  0  0
    9.1911   -2.1666   -3.7090 C   0  0  0  0  0
    2.1207    2.2830    0.4928 C   0  0  0  0  0
    0.9116    2.4866    0.3901 O   0  0  0  0  0
    2.9347    3.3576    0.9599 N   0  0  0  0  0
    4.3291    3.4721    0.9035 C   0  0  0  0  0
    4.7230    4.4470    1.8110 C   0  0  0  0  0
    3.5462    5.1455    2.2042 C   0  0  0  0  0
    2.4551    4.5121    1.6009 C   0  0  0  0  0
    1.1459    5.0164    1.7587 C   0  0  0  0  0
    0.9526    6.1642    2.5313 C   0  0  0  0  0
    2.0286    6.7787    3.1468 C   0  0  0  0  0
    3.3233    6.2874    3.0035 C   0  0  0  0  0
    1.8232    7.8747    3.8899 F   0  0  0  0  0
    6.1204    4.7778    2.2348 C   0  0  0  0  0
    6.7026    5.9212    1.4492 C   0  0  0  0  0
    7.2140    5.8531    0.3419 O   0  0  0  0  0
    6.6083    7.1064    2.0834 O   0  0  0  0  0
    5.2079    2.6886   -0.0168 C   0  0  0  0  0
    1.3142    1.8187   -2.0329 H   0  0  0  0  0
    0.0775    0.6699   -1.4372 H   0  0  0  0  0
    1.1147    0.2858   -2.8281 H   0  0  0  0  0
    3.8196    0.8318    1.9966 H   0  0  0  0  0
    4.6772   -1.4311    1.5650 H   0  0  0  0  0
    0.7461   -1.9487   -2.0604 H   0  0  0  0  0
    2.0047   -3.1460   -1.8804 H   0  0  0  0  0
    2.2089   -1.8527   -3.0824 H   0  0  0  0  0
    4.4034   -2.6013   -2.3838 H   0  0  0  0  0
    4.8008   -4.2018   -1.7650 H   0  0  0  0  0
    6.3222   -1.6885   -0.8836 H   0  0  0  0  0
    6.5224   -2.1168   -3.3798 H   0  0  0  0  0
    7.0385   -3.7813   -3.0447 H   0  0  0  0  0
   11.0664   -2.3062   -1.8702 H   0  0  0  0  0
   12.1084   -3.3255    0.0851 H   0  0  0  0  0
   10.7282   -4.4685    1.8024 H   0  0  0  0  0
    8.2627   -4.5559    1.5365 H   0  0  0  0  0
    8.5633   -1.7877   -4.5234 H   0  0  0  0  0
    9.5954   -3.1354   -4.0233 H   0  0  0  0  0
   10.0086   -1.4481   -3.5924 H   0  0  0  0  0
    0.2894    4.5357    1.2935 H   0  0  0  0  0
   -0.0441    6.5751    2.6589 H   0  0  0  0  0
    4.1444    6.8061    3.4882 H   0  0  0  0  0
    6.7843    3.9123    2.1167 H   0  0  0  0  0
    6.1477    5.0231    3.3030 H   0  0  0  0  0
    6.9819    7.7479    1.4433 H   0  0  0  0  0
    4.6660    2.3112   -0.8878 H   0  0  0  0  0
    5.6867    1.8588    0.5096 H   0  0  0  0  0
    6.0059    3.3301   -0.4069 H   0  0  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 22  1  0  0  0
  4  5  2  0  0  0
  4 42  1  0  0  0
  5  6  1  0  0  0
  5 43  1  0  0  0
  6  7  2  0  0  0
  6  9  1  0  0  0
  7  8  1  0  0  0
  8 44  1  0  0  0
  8 45  1  0  0  0
  8 46  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 47  1  0  0  0
 10 48  1  0  0  0
 11 12  1  0  0  0
 11 20  1  0  0  0
 11 49  1  0  0  0
 12 13  1  0  0  0
 12 50  1  0  0  0
 12 51  1  0  0  0
 13 14  1  0  0  0
 13 21  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 52  1  0  0  0
 16 17  2  0  0  0
 16 53  1  0  0  0
 17 18  1  0  0  0
 17 54  1  0  0  0
 18 19  2  0  0  0
 18 55  1  0  0  0
 19 20  1  0  0  0
 21 56  1  0  0  0
 21 57  1  0  0  0
 21 58  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 28  1  0  0  0
 24 25  1  0  0  0
 25 26  2  0  0  0
 25 38  1  0  0  0
 26 27  1  0  0  0
 26 34  1  0  0  0
 27 28  2  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
 29 30  2  0  0  0
 29 59  1  0  0  0
 30 31  1  0  0  0
 30 60  1  0  0  0
 31 32  2  0  0  0
 31 33  1  0  0  0
 32 61  1  0  0  0
 34 35  1  0  0  0
 34 62  1  0  0  0
 34 63  1  0  0  0
 35 37  1  0  0  0
 35 36  2  0  0  0
 37 64  1  0  0  0
 38 65  1  0  0  0
 38 66  1  0  0  0
 38 67  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1813280

>  <PubChem CID>
56678561

>  <Formula>
C30H29FN2O5

>  <Molecular Weight>
516.569000

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

>  <XlogP>
5.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=C(C=CC(=C1C)OCC2CN(C3=CC=CC=C3O2)C)C(=O)N4C(=C(C5=C4C=CC(=C5)F)CC(=O)O)C

>  <Isomeric SMILES>
CC1=C(C=CC(=C1C)OC[C@@H]2CN(C3=CC=CC=C3O2)C)C(=O)N4C(=C(C5=C4C=CC(=C5)F)CC(=O)O)C

>  <InChI Std. ID>
InChI=1S/C30H29FN2O5/c1-17-18(2)27(37-16-21-15-32(4)26-7-5-6-8-28(26)38-21)12-10-22(17)30(36)33-19(3)23(14-29(34)35)24-13-20(31)9-11-25(24)33/h5-13,21H,14-16H2,1-4H3,(H,34,35)/t21-/m0/s1

>  <InChI Key>
HWGMVBBAYYCZTO-NRFANRHFSA-N

