
 CHEMBL1813282

 60 64  0  0  0  0  0  0  0  0999 V2000
    0.9752   -0.1447   -1.7239 C   0  0  0  0  0
    2.2261   -0.1159   -0.8901 C   0  0  0  0  0
    2.7359    1.0699   -0.3316 C   0  0  0  0  0
    3.9268    1.0571    0.4061 C   0  0  0  0  0
    4.5972   -0.1448    0.6238 C   0  0  0  0  0
    4.1042   -1.3335    0.0865 C   0  0  0  0  0
    2.9092   -1.3227   -0.6401 C   0  0  0  0  0
    4.8699   -2.4372    0.3397 O   0  0  0  0  0
    4.7643   -3.5199   -0.5944 C   0  0  0  0  0
    6.0791   -4.3100   -0.5846 C   0  0  0  0  0
    6.1063   -5.3140   -1.7341 C   0  0  0  0  0
    7.3731   -5.9787   -1.8013 O   0  0  0  0  0
    7.7906   -6.3874   -0.5611 C   0  0  0  0  0
    8.8451   -7.2982   -0.5254 C   0  0  0  0  0
    9.3105   -7.7748    0.7010 C   0  0  0  0  0
    8.7227   -7.3369    1.8891 C   0  0  0  0  0
    7.6744   -6.4147    1.8537 C   0  0  0  0  0
    7.2178   -5.9293    0.6299 C   0  0  0  0  0
    6.1968   -5.0130    0.6672 O   0  0  0  0  0
    2.1291    2.3885   -0.5961 C   0  0  0  0  0
    2.8053    3.1327   -1.3069 O   0  0  0  0  0
    0.8694    2.8542   -0.1228 N   0  0  0  0  0
    0.0823    2.3150    0.9068 C   0  0  0  0  0
   -1.1128    3.0252    0.9749 C   0  0  0  0  0
   -1.0236    4.0940    0.0366 C   0  0  0  0  0
   -1.8904    5.1597   -0.2987 C   0  0  0  0  0
   -1.5232    6.0844   -1.2785 C   0  0  0  0  0
   -0.3061    5.9613   -1.9299 C   0  0  0  0  0
    0.5678    4.9170   -1.6163 C   0  0  0  0  0
    0.2030    3.9859   -0.6194 C   0  0  0  0  0
   -2.2667    2.7968    1.9079 C   0  0  0  0  0
   -3.5474    2.4679    1.1831 C   0  0  0  0  0
   -4.4555    3.2439    0.9260 O   0  0  0  0  0
   -3.6410    1.1711    0.8226 O   0  0  0  0  0
    0.5273    1.2000    1.7967 C   0  0  0  0  0
    0.0976   -0.2834   -1.0860 H   0  0  0  0  0
    1.0114   -0.9669   -2.4470 H   0  0  0  0  0
    0.8558    0.7747   -2.3050 H   0  0  0  0  0
    4.3435    1.9835    0.7961 H   0  0  0  0  0
    5.5247   -0.1519    1.1918 H   0  0  0  0  0
    2.4974   -2.2483   -1.0333 H   0  0  0  0  0
    4.5932   -3.1392   -1.6088 H   0  0  0  0  0
    3.9284   -4.1587   -0.2865 H   0  0  0  0  0
    6.9264   -3.6133   -0.6505 H   0  0  0  0  0
    5.9575   -4.8084   -2.6939 H   0  0  0  0  0
    5.3223   -6.0748   -1.6271 H   0  0  0  0  0
    9.2965   -7.6434   -1.4513 H   0  0  0  0  0
   10.1288   -8.4899    0.7295 H   0  0  0  0  0
    9.0845   -7.7104    2.8438 H   0  0  0  0  0
    7.2238   -6.0661    2.7786 H   0  0  0  0  0
   -2.8482    5.2726    0.2033 H   0  0  0  0  0
   -2.1950    6.9013   -1.5282 H   0  0  0  0  0
   -0.0240    6.6832   -2.6928 H   0  0  0  0  0
    1.5146    4.8460   -2.1447 H   0  0  0  0  0
   -2.4403    3.6982    2.5084 H   0  0  0  0  0
   -2.0728    1.9946    2.6263 H   0  0  0  0  0
   -4.5025    1.1237    0.3571 H   0  0  0  0  0
    1.5655    1.3304    2.1121 H   0  0  0  0  0
    0.4051    0.2324    1.3048 H   0  0  0  0  0
   -0.0602    1.1681    2.7190 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  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 20  1  0  0  0
  4  5  2  0  0  0
  4 39  1  0  0  0
  5  6  1  0  0  0
  5 40  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 42  1  0  0  0
  9 43  1  0  0  0
 10 11  1  0  0  0
 10 19  1  0  0  0
 10 44  1  0  0  0
 11 12  1  0  0  0
 11 45  1  0  0  0
 11 46  1  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 47  1  0  0  0
 15 16  2  0  0  0
 15 48  1  0  0  0
 16 17  1  0  0  0
 16 49  1  0  0  0
 17 18  2  0  0  0
 17 50  1  0  0  0
 18 19  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 30  1  0  0  0
 22 23  1  0  0  0
 23 24  2  0  0  0
 23 35  1  0  0  0
 24 25  1  0  0  0
 24 31  1  0  0  0
 25 30  1  0  0  0
 25 26  2  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 29  1  0  0  0
 28 53  1  0  0  0
 29 30  2  0  0  0
 29 54  1  0  0  0
 31 32  1  0  0  0
 31 55  1  0  0  0
 31 56  1  0  0  0
 32 34  1  0  0  0
 32 33  2  0  0  0
 34 57  1  0  0  0
 35 58  1  0  0  0
 35 59  1  0  0  0
 35 60  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1813282

>  <PubChem CID>
56664920

>  <Formula>
C28H25NO6

>  <Molecular Weight>
471.509000

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

>  <XlogP>
5.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=C(C=CC(=C1)OCC2COC3=CC=CC=C3O2)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=C3O2)C(=O)N4C(=C(C5=CC=CC=C54)CC(=O)O)C

>  <InChI Std. ID>
InChI=1S/C28H25NO6/c1-17-13-19(33-15-20-16-34-25-9-5-6-10-26(25)35-20)11-12-21(17)28(32)29-18(2)23(14-27(30)31)22-7-3-4-8-24(22)29/h3-13,20H,14-16H2,1-2H3,(H,30,31)/t20-/m1/s1

>  <InChI Key>
LHONMOULGYVETO-HXUWFJFHSA-N

