
 CHEMBL182555

 50 52  0  0  0  0  0  0  0  0999 V2000
    2.4505    1.6118   -2.6432 C   0  0  0  0  0
    2.7542    2.8024   -1.7477 C   0  0  0  0  0
    3.8549    2.4789   -0.7409 C   0  0  0  0  0
    4.1073    3.6465    0.2122 C   0  0  0  0  0
    5.1315    3.3106    1.1531 O   0  0  0  0  0
    6.4301    3.4497    0.7500 C   0  0  0  0  0
    7.3293    2.5394    1.3161 C   0  0  0  0  0
    8.6899    2.5900    1.0011 C   0  0  0  0  0
    9.1501    3.5588    0.1070 C   0  0  0  0  0
    8.2652    4.5051   -0.4200 C   0  0  0  0  0
    6.9058    4.4475   -0.1006 C   0  0  0  0  0
   10.5850    3.6660   -0.2249 C   0  0  0  0  0
   11.0902    4.7762   -0.0573 O   0  0  0  0  0
   11.4097    2.6143   -0.7130 N   0  0  0  0  0
   11.0035    1.4258   -1.3315 C   0  0  0  0  0
   12.1274    0.6677   -1.5883 C   0  0  0  0  0
   13.2735    1.4079   -1.2180 C   0  0  0  0  0
   14.6656    1.1452   -1.3070 C   0  0  0  0  0
   15.5574    2.1180   -0.8171 C   0  0  0  0  0
   15.0954    3.3110   -0.2782 C   0  0  0  0  0
   13.7282    3.5778   -0.2034 C   0  0  0  0  0
   12.8173    2.6166   -0.6849 C   0  0  0  0  0
   15.2234   -0.1375   -1.8762 C   0  0  0  0  0
   15.4325   -1.1879   -0.8213 C   0  0  0  0  0
   16.4093   -1.3035   -0.0979 O   0  0  0  0  0
   14.3930   -2.0387   -0.7034 O   0  0  0  0  0
    9.6071    1.0789   -1.7187 C   0  0  0  0  0
    1.6756    1.8723   -3.3712 H   0  0  0  0  0
    2.0904    0.7615   -2.0547 H   0  0  0  0  0
    3.3422    1.2954   -3.1941 H   0  0  0  0  0
    1.8390    3.0979   -1.2220 H   0  0  0  0  0
    3.0601    3.6517   -2.3695 H   0  0  0  0  0
    4.7798    2.2205   -1.2704 H   0  0  0  0  0
    3.5861    1.5911   -0.1548 H   0  0  0  0  0
    3.1993    3.8273    0.7999 H   0  0  0  0  0
    4.3044    4.5794   -0.3238 H   0  0  0  0  0
    6.9633    1.7859    2.0103 H   0  0  0  0  0
    9.3740    1.8810    1.4611 H   0  0  0  0  0
    8.6347    5.2980   -1.0669 H   0  0  0  0  0
    6.2559    5.2172   -0.5017 H   0  0  0  0  0
   12.1232   -0.3113   -2.0525 H   0  0  0  0  0
   16.6309    1.9402   -0.8547 H   0  0  0  0  0
   15.8043    4.0477    0.0926 H   0  0  0  0  0
   13.3923    4.5179    0.2257 H   0  0  0  0  0
   16.1826    0.0444   -2.3760 H   0  0  0  0  0
   14.5646   -0.5346   -2.6576 H   0  0  0  0  0
   14.6514   -2.6173    0.0441 H   0  0  0  0  0
    9.0606    1.9453   -2.0998 H   0  0  0  0  0
    9.0671    0.6336   -0.8795 H   0  0  0  0  0
    9.6126    0.3356   -2.5246 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  2 32  1  0  0  0
  3  4  1  0  0  0
  3 33  1  0  0  0
  3 34  1  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  4 36  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7 37  1  0  0  0
  8  9  2  0  0  0
  8 38  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  2  0  0  0
 10 39  1  0  0  0
 11 40  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 22  1  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 15 27  1  0  0  0
 16 17  1  0  0  0
 16 41  1  0  0  0
 17 22  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 18 23  1  0  0  0
 19 20  2  0  0  0
 19 42  1  0  0  0
 20 21  1  0  0  0
 20 43  1  0  0  0
 21 22  2  0  0  0
 21 44  1  0  0  0
 23 24  1  0  0  0
 23 45  1  0  0  0
 23 46  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 47  1  0  0  0
 27 48  1  0  0  0
 27 49  1  0  0  0
 27 50  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL182555

>  <PubChem CID>
10361472

>  <Formula>
C22H23NO4

>  <Molecular Weight>
365.429000

>  <IUPAC Name>
2-[1-(4-butoxybenzoyl)-2-methylindol-4-yl]acetic acid

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCCOC1=CC=C(C=C1)C(=O)N2C(=CC3=C(C=CC=C32)CC(=O)O)C

>  <Isomeric SMILES>
CCCCOC1=CC=C(C=C1)C(=O)N2C(=CC3=C(C=CC=C32)CC(=O)O)C

>  <InChI Std. ID>
InChI=1S/C22H23NO4/c1-3-4-12-27-18-10-8-16(9-11-18)22(26)23-15(2)13-19-17(14-21(24)25)6-5-7-20(19)23/h5-11,13H,3-4,12,14H2,1-2H3,(H,24,25)

>  <InChI Key>
HSIPEEIFZHZSBZ-UHFFFAOYSA-N

