
 CHEMBL365243

 51 54  0  0  0  0  0  0  0  0999 V2000
    1.6387    0.5067    0.7901 C   0  0  0  0  0
    2.8216    0.3622   -0.1063 C   0  0  0  0  0
    3.5414    1.3640   -0.7171 C   0  0  0  0  0
    4.5671    0.7734   -1.4927 C   0  0  0  0  0
    5.5619    1.3202   -2.3452 C   0  0  0  0  0
    6.4041    0.4331   -3.0383 C   0  0  0  0  0
    6.2523   -0.9418   -2.9164 C   0  0  0  0  0
    5.2692   -1.4831   -2.0862 C   0  0  0  0  0
    4.4520   -0.6129   -1.3374 C   0  0  0  0  0
    3.4228   -0.8618   -0.4111 N   0  0  0  0  0
    3.0368   -2.1205    0.1258 C   0  0  0  0  0
    1.8834   -2.2385    0.5404 O   0  0  0  0  0
    3.9143   -3.3079    0.2532 C   0  0  0  0  0
    5.2566   -3.1865    0.6256 C   0  0  0  0  0
    6.0615   -4.3264    0.6907 C   0  0  0  0  0
    5.5300   -5.5876    0.4113 C   0  0  0  0  0
    4.1666   -5.7156    0.1398 C   0  0  0  0  0
    3.3608   -4.5775    0.0541 C   0  0  0  0  0
    6.4308   -6.6169    0.4365 O   0  0  0  0  0
    6.0519   -7.7953   -0.2817 C   0  0  0  0  0
    7.2673   -8.5945   -0.6958 C   0  0  0  0  0
    8.4407   -8.6123    0.0696 C   0  0  0  0  0
    9.5373   -9.3787   -0.3317 C   0  0  0  0  0
    9.4682  -10.1450   -1.4944 C   0  0  0  0  0
    8.3024  -10.1502   -2.2548 C   0  0  0  0  0
    7.2064   -9.3840   -1.8556 C   0  0  0  0  0
    5.7143    2.8086   -2.5553 C   0  0  0  0  0
    4.6021    3.3855   -3.3948 C   0  0  0  0  0
    4.2958    3.0598   -4.5309 O   0  0  0  0  0
    3.9277    4.3715   -2.7670 O   0  0  0  0  0
    0.7403    0.1056    0.3103 H   0  0  0  0  0
    1.4511    1.5625    1.0115 H   0  0  0  0  0
    1.7995   -0.0003    1.7462 H   0  0  0  0  0
    3.3273    2.4223   -0.6308 H   0  0  0  0  0
    7.1723    0.8188   -3.7065 H   0  0  0  0  0
    6.8990   -1.6065   -3.4855 H   0  0  0  0  0
    5.1536   -2.5614   -2.0503 H   0  0  0  0  0
    5.6955   -2.2161    0.8451 H   0  0  0  0  0
    7.1159   -4.2289    0.9402 H   0  0  0  0  0
    3.7026   -6.6852   -0.0127 H   0  0  0  0  0
    2.3017   -4.6847   -0.1738 H   0  0  0  0  0
    5.5064   -7.5260   -1.1953 H   0  0  0  0  0
    5.4187   -8.4202    0.3589 H   0  0  0  0  0
    8.5118   -8.0223    0.9810 H   0  0  0  0  0
   10.4464   -9.3774    0.2634 H   0  0  0  0  0
   10.3227  -10.7399   -1.8056 H   0  0  0  0  0
    8.2442  -10.7502   -3.1594 H   0  0  0  0  0
    6.3027   -9.4030   -2.4614 H   0  0  0  0  0
    6.6644    3.0533   -3.0439 H   0  0  0  0  0
    5.7364    3.3051   -1.5781 H   0  0  0  0  0
    3.2334    4.6221   -3.4126 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2 10  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 34  1  0  0  0
  4  9  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5 27  1  0  0  0
  6  7  2  0  0  0
  6 35  1  0  0  0
  7  8  1  0  0  0
  7 36  1  0  0  0
  8  9  2  0  0  0
  8 37  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 38  1  0  0  0
 15 16  2  0  0  0
 15 39  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  2  0  0  0
 17 40  1  0  0  0
 18 41  1  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 20 42  1  0  0  0
 20 43  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 44  1  0  0  0
 23 24  2  0  0  0
 23 45  1  0  0  0
 24 25  1  0  0  0
 24 46  1  0  0  0
 25 26  2  0  0  0
 25 47  1  0  0  0
 26 48  1  0  0  0
 27 28  1  0  0  0
 27 49  1  0  0  0
 27 50  1  0  0  0
 28 30  1  0  0  0
 28 29  2  0  0  0
 30 51  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL365243

>  <PubChem CID>
21974331

>  <Formula>
C25H21NO4

>  <Molecular Weight>
399.446000

>  <IUPAC Name>
2-[2-methyl-1-(4-phenylmethoxybenzoyl)indol-4-yl]acetic acid

>  <XlogP>
4.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=CC2=C(C=CC=C2N1C(=O)C3=CC=C(C=C3)OCC4=CC=CC=C4)CC(=O)O

>  <Isomeric SMILES>
CC1=CC2=C(C=CC=C2N1C(=O)C3=CC=C(C=C3)OCC4=CC=CC=C4)CC(=O)O

>  <InChI Std. ID>
InChI=1S/C25H21NO4/c1-17-14-22-20(15-24(27)28)8-5-9-23(22)26(17)25(29)19-10-12-21(13-11-19)30-16-18-6-3-2-4-7-18/h2-14H,15-16H2,1H3,(H,27,28)

>  <InChI Key>
KBGBVBBZGMDNAA-UHFFFAOYSA-N

