
 CHEMBL1813287

 66 70  0  0  0  0  0  0  0  0999 V2000
    3.9234    4.4669    5.8386 C   0  0  0  0  0
    3.9316    3.0434    5.3024 C   0  0  0  0  0
    3.7311    3.0366    3.8469 N   0  0  0  0  0
    2.8151    1.9927    3.2916 C   0  0  0  0  0
    3.6611    0.9622    2.5086 C   0  0  0  0  0
    4.9161    1.7299    2.2887 C   0  0  0  0  0
    5.9923    1.3928    1.4822 C   0  0  0  0  0
    7.1033    2.2349    1.4800 C   0  0  0  0  0
    7.1227    3.3824    2.2844 C   0  0  0  0  0
    6.0314    3.6991    3.1009 C   0  0  0  0  0
    4.9248    2.8648    3.1011 C   0  0  0  0  0
    1.7683    2.6716    2.3797 C   0  0  0  0  0
    0.8598    1.7192    1.8165 O   0  0  0  0  0
   -0.1809    1.2631    2.5732 C   0  0  0  0  0
   -0.8210    0.1353    2.0429 C   0  0  0  0  0
   -1.9162   -0.4569    2.6887 C   0  0  0  0  0
   -2.3700    0.1202    3.8848 C   0  0  0  0  0
   -1.7581    1.2671    4.4057 C   0  0  0  0  0
   -0.6539    1.8284    3.7562 C   0  0  0  0  0
   -3.5699   -0.4011    4.5570 C   0  0  0  0  0
   -4.6320    0.0622    4.1406 O   0  0  0  0  0
   -3.5975   -1.3674    5.6047 N   0  0  0  0  0
   -2.5117   -1.9579    6.2692 C   0  0  0  0  0
   -2.9983   -2.7963    7.2657 C   0  0  0  0  0
   -4.4174   -2.7704    7.1927 C   0  0  0  0  0
   -5.4319   -3.4226    7.9301 C   0  0  0  0  0
   -6.7749   -3.2162    7.6107 C   0  0  0  0  0
   -7.1196   -2.3659    6.5716 C   0  0  0  0  0
   -6.1344   -1.6997    5.8372 C   0  0  0  0  0
   -4.7749   -1.9039    6.1589 C   0  0  0  0  0
   -2.2041   -3.5953    8.2543 C   0  0  0  0  0
   -1.8855   -2.7829    9.4833 C   0  0  0  0  0
   -0.9749   -1.9760    9.6028 O   0  0  0  0  0
   -2.7482   -2.9949   10.4990 O   0  0  0  0  0
   -1.0769   -1.6797    5.9590 C   0  0  0  0  0
   -2.6075   -1.6331    2.0605 C   0  0  0  0  0
    3.9762    4.4573    6.9322 H   0  0  0  0  0
    3.0080    4.9914    5.5456 H   0  0  0  0  0
    4.7732    5.0474    5.4711 H   0  0  0  0  0
    3.1094    2.5092    5.7940 H   0  0  0  0  0
    4.8535    2.5250    5.5959 H   0  0  0  0  0
    2.2811    1.4617    4.0891 H   0  0  0  0  0
    3.1999    0.6389    1.5714 H   0  0  0  0  0
    3.8737    0.0872    3.1329 H   0  0  0  0  0
    5.9758    0.4967    0.8708 H   0  0  0  0  0
    7.9598    2.0010    0.8529 H   0  0  0  0  0
    7.9910    4.0361    2.2699 H   0  0  0  0  0
    6.0531    4.6015    3.6991 H   0  0  0  0  0
    2.2774    3.1456    1.5307 H   0  0  0  0  0
    1.2455    3.4902    2.8866 H   0  0  0  0  0
   -0.4588   -0.2753    1.1013 H   0  0  0  0  0
   -2.1458    1.7344    5.3086 H   0  0  0  0  0
   -0.2112    2.7201    4.1870 H   0  0  0  0  0
   -5.1746   -4.0908    8.7476 H   0  0  0  0  0
   -7.5502   -3.7248    8.1776 H   0  0  0  0  0
   -8.1668   -2.2094    6.3234 H   0  0  0  0  0
   -6.4367   -1.0370    5.0313 H   0  0  0  0  0
   -1.2619   -3.9508    7.8243 H   0  0  0  0  0
   -2.7427   -4.5020    8.5540 H   0  0  0  0  0
   -2.4644   -2.3592   11.1888 H   0  0  0  0  0
   -0.8424   -1.9223    4.9198 H   0  0  0  0  0
   -0.4077   -2.2898    6.5732 H   0  0  0  0  0
   -0.8255   -0.6385    6.1736 H   0  0  0  0  0
   -1.9887   -2.0856    1.2782 H   0  0  0  0  0
   -3.5526   -1.3164    1.6084 H   0  0  0  0  0
   -2.8031   -2.4137    2.8026 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2  3  1  0  0  0
  2 40  1  0  0  0
  2 41  1  0  0  0
  3 11  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 12  1  0  0  0
  4 42  1  0  0  0
  5  6  1  0  0  0
  5 43  1  0  0  0
  5 44  1  0  0  0
  6 11  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  7 45  1  0  0  0
  8  9  2  0  0  0
  8 46  1  0  0  0
  9 10  1  0  0  0
  9 47  1  0  0  0
 10 11  2  0  0  0
 10 48  1  0  0  0
 12 13  1  0  0  0
 12 49  1  0  0  0
 12 50  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 51  1  0  0  0
 16 17  2  0  0  0
 16 36  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  2  0  0  0
 18 52  1  0  0  0
 19 53  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 54  1  0  0  0
 27 28  2  0  0  0
 27 55  1  0  0  0
 28 29  1  0  0  0
 28 56  1  0  0  0
 29 30  2  0  0  0
 29 57  1  0  0  0
 31 32  1  0  0  0
 31 58  1  0  0  0
 31 59  1  0  0  0
 32 34  1  0  0  0
 32 33  2  0  0  0
 34 60  1  0  0  0
 35 61  1  0  0  0
 35 62  1  0  0  0
 35 63  1  0  0  0
 36 64  1  0  0  0
 36 65  1  0  0  0
 36 66  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1813287

>  <PubChem CID>
53358921

>  <Formula>
C30H30N2O4

>  <Molecular Weight>
482.580000

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

>  <XlogP>
6.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCN1C(CC2=CC=CC=C21)COC3=CC(=C(C=C3)C(=O)N4C(=C(C5=CC=CC=C54)CC(=O)O)C)C

>  <Isomeric SMILES>
CCN1[C@H](CC2=CC=CC=C21)COC3=CC(=C(C=C3)C(=O)N4C(=C(C5=CC=CC=C54)CC(=O)O)C)C

>  <InChI Std. ID>
InChI=1S/C30H30N2O4/c1-4-31-22(16-21-9-5-7-11-27(21)31)18-36-23-13-14-24(19(2)15-23)30(35)32-20(3)26(17-29(33)34)25-10-6-8-12-28(25)32/h5-15,22H,4,16-18H2,1-3H3,(H,33,34)/t22-/m1/s1

>  <InChI Key>
VAIYPASGHXDISO-JOCHJYFZSA-N

