
 CHEMBL1813283

 59 63  0  0  0  0  0  0  0  0999 V2000
    0.9661   -0.1569   -1.5047 C   0  0  0  0  0
    2.2907   -0.0962   -0.7949 C   0  0  0  0  0
    2.8004    1.0958   -0.2487 C   0  0  0  0  0
    4.0567    1.1175    0.3671 C   0  0  0  0  0
    4.7872   -0.0642    0.4936 C   0  0  0  0  0
    4.2903   -1.2633   -0.0208 C   0  0  0  0  0
    3.0450   -1.2765   -0.6556 C   0  0  0  0  0
    5.0954   -2.3510    0.1764 O   0  0  0  0  0
    4.8692   -3.4838   -0.6678 C   0  0  0  0  0
    5.9173   -4.5421   -0.3389 C   0  0  0  0  0
    5.7304   -5.1154    1.0759 C   0  0  0  0  0
    6.0579   -6.5256    1.0648 O   0  0  0  0  0
    5.9376   -6.8808   -0.2530 C   0  0  0  0  0
    5.9484   -8.1851   -0.7032 C   0  0  0  0  0
    5.8444   -8.4031   -2.0780 C   0  0  0  0  0
    5.7458   -7.3187   -2.9650 C   0  0  0  0  0
    5.7452   -6.0045   -2.4876 C   0  0  0  0  0
    5.8307   -5.8031   -1.1197 C   0  0  0  0  0
    2.0814    2.3779   -0.3929 C   0  0  0  0  0
    2.6327    3.2341   -1.0843 O   0  0  0  0  0
    0.8037    2.6659    0.1565 N   0  0  0  0  0
    0.2258    2.1090    1.3042 C   0  0  0  0  0
   -1.0779    2.5784    1.4175 C   0  0  0  0  0
   -1.2977    3.4829    0.3373 C   0  0  0  0  0
   -2.4106    4.2551   -0.0661 C   0  0  0  0  0
   -2.3183    5.0886   -1.1830 C   0  0  0  0  0
   -1.1358    5.1602   -1.9042 C   0  0  0  0  0
   -0.0240    4.4003   -1.5306 C   0  0  0  0  0
   -0.1158    3.5640   -0.3987 C   0  0  0  0  0
   -2.0876    2.2424    2.4743 C   0  0  0  0  0
   -2.3975    3.4264    3.3583 C   0  0  0  0  0
   -1.6581    3.9349    4.1858 O   0  0  0  0  0
   -3.6351    3.9279    3.1555 O   0  0  0  0  0
    0.9707    1.2269    2.2521 C   0  0  0  0  0
    0.8130    0.7243   -2.1354 H   0  0  0  0  0
    0.1519   -0.2333   -0.7783 H   0  0  0  0  0
    0.9163   -1.0271   -2.1681 H   0  0  0  0  0
    4.4682    2.0503    0.7471 H   0  0  0  0  0
    5.7592   -0.0469    0.9816 H   0  0  0  0  0
    2.6353   -2.1986   -1.0568 H   0  0  0  0  0
    4.9586   -3.1816   -1.7189 H   0  0  0  0  0
    3.8665   -3.8954   -0.4985 H   0  0  0  0  0
    6.9292   -4.1268   -0.4265 H   0  0  0  0  0
    4.6962   -5.0232    1.4323 H   0  0  0  0  0
    6.3787   -4.6084    1.7988 H   0  0  0  0  0
    6.0365   -9.0122   -0.0078 H   0  0  0  0  0
    5.8502   -9.4190   -2.4656 H   0  0  0  0  0
    5.6827   -7.5055   -4.0347 H   0  0  0  0  0
    5.6970   -5.1718   -3.1820 H   0  0  0  0  0
   -3.3449    4.2089    0.4868 H   0  0  0  0  0
   -3.1768    5.6823   -1.4856 H   0  0  0  0  0
   -1.0700    5.8103   -2.7736 H   0  0  0  0  0
    0.8884    4.4640   -2.1172 H   0  0  0  0  0
   -1.7536    1.4256    3.1221 H   0  0  0  0  0
   -3.0115    1.8887    2.0011 H   0  0  0  0  0
   -3.6699    4.7095    3.7467 H   0  0  0  0  0
    1.9895    1.5893    2.4165 H   0  0  0  0  0
    1.0009    0.1980    1.8838 H   0  0  0  0  0
    0.4921    1.2099    3.2362 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 19  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 18  1  0  0  0
 10 11  1  0  0  0
 10 43  1  0  0  0
 11 12  1  0  0  0
 11 44  1  0  0  0
 11 45  1  0  0  0
 12 13  1  0  0  0
 13 18  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 14 46  1  0  0  0
 15 16  2  0  0  0
 15 47  1  0  0  0
 16 17  1  0  0  0
 16 48  1  0  0  0
 17 18  2  0  0  0
 17 49  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 29  1  0  0  0
 21 22  1  0  0  0
 22 23  2  0  0  0
 22 34  1  0  0  0
 23 24  1  0  0  0
 23 30  1  0  0  0
 24 29  1  0  0  0
 24 25  2  0  0  0
 25 26  1  0  0  0
 25 50  1  0  0  0
 26 27  2  0  0  0
 26 51  1  0  0  0
 27 28  1  0  0  0
 27 52  1  0  0  0
 28 29  2  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
 34 57  1  0  0  0
 34 58  1  0  0  0
 34 59  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1813283

>  <PubChem CID>
56671851

>  <Formula>
C28H25NO5

>  <Molecular Weight>
455.510000

>  <IUPAC Name>
2-[1-[4-[[(3R)-2,3-dihydro-1-benzofuran-3-yl]methoxy]-2-methylbenzoyl]-2-methylindol-3-yl]acetic acid

>  <XlogP>
5.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=C(C=CC(=C1)OCC2COC3=CC=CC=C23)C(=O)N4C(=C(C5=CC=CC=C54)CC(=O)O)C

>  <Isomeric SMILES>
CC1=C(C=CC(=C1)OC[C@@H]2COC3=CC=CC=C23)C(=O)N4C(=C(C5=CC=CC=C54)CC(=O)O)C

>  <InChI Std. ID>
InChI=1S/C28H25NO5/c1-17-13-20(33-15-19-16-34-26-10-6-4-7-22(19)26)11-12-21(17)28(32)29-18(2)24(14-27(30)31)23-8-3-5-9-25(23)29/h3-13,19H,14-16H2,1-2H3,(H,30,31)/t19-/m1/s1

>  <InChI Key>
KNTITMXOUMRIPL-LJQANCHMSA-N

