
 CHEMBL1916567

 57 60  0  0  0  0  0  0  0  0999 V2000
    4.9009    0.7425    3.6968 C   0  0  0  0  0
    4.4104    1.3955    2.4145 C   0  0  0  0  0
    5.3140    1.1207    1.2040 C   0  0  0  0  0
    5.3025   -0.3487    0.7906 C   0  0  0  0  0
    4.8050    1.8708    0.0831 O   0  0  0  0  0
    5.4948    3.0287   -0.1645 C   0  0  0  0  0
    4.8220    4.2547   -0.1569 C   0  0  0  0  0
    5.5141    5.4402   -0.4282 C   0  0  0  0  0
    6.8824    5.4139   -0.7363 C   0  0  0  0  0
    7.5356    4.1711   -0.7831 C   0  0  0  0  0
    6.8458    2.9866   -0.5110 C   0  0  0  0  0
    7.5928    6.6593   -1.0048 C   0  0  0  0  0
    7.2009    7.9089   -0.8847 N   0  0  0  0  0
    8.3134    8.6154   -1.2968 C   0  0  0  0  0
    9.3477    7.8365   -1.6563 N   0  0  0  0  0
    8.8745    6.5458   -1.4604 O   0  0  0  0  0
    8.3584   10.0741   -1.3387 C   0  0  0  0  0
    9.4137   10.7322   -1.9910 C   0  0  0  0  0
    9.4358   12.1208   -2.0117 C   0  0  0  0  0
    8.4362   12.8731   -1.3974 C   0  0  0  0  0
    7.3838   12.2450   -0.7527 C   0  0  0  0  0
    7.3473   10.8420   -0.7271 C   0  0  0  0  0
    8.6965   14.2491   -1.5595 N   0  0  0  0  0
    9.9866   14.3913   -2.2610 C   0  0  0  0  0
   10.4440   12.9919   -2.6858 C   0  0  0  0  0
    7.9196   15.2783   -1.0595 C   0  0  0  0  0
    6.8785   15.1254   -0.4195 O   0  0  0  0  0
    8.3668   16.6881   -1.3909 C   0  0  0  0  0
    7.7293   17.1347   -2.6939 C   0  0  0  0  0
    8.2640   18.4746   -3.0939 C   0  0  0  0  0
    7.8112   19.5598   -2.7797 O   0  0  0  0  0
    9.3842   18.3824   -3.8367 O   0  0  0  0  0
    3.1350    4.3502    0.1984 Cl  0  0  0  0  0
    4.2683    1.0443    4.5376 H   0  0  0  0  0
    5.9284    1.0457    3.9222 H   0  0  0  0  0
    4.8679   -0.3487    3.6315 H   0  0  0  0  0
    4.3482    2.4785    2.5770 H   0  0  0  0  0
    3.3851    1.0700    2.1993 H   0  0  0  0  0
    6.3453    1.3988    1.4561 H   0  0  0  0  0
    4.2837   -0.6878    0.5733 H   0  0  0  0  0
    5.7296   -0.9926    1.5644 H   0  0  0  0  0
    5.8828   -0.4890   -0.1281 H   0  0  0  0  0
    4.9819    6.3901   -0.4042 H   0  0  0  0  0
    8.5932    4.1065   -1.0347 H   0  0  0  0  0
    7.3683    2.0360   -0.5796 H   0  0  0  0  0
   10.2039   10.1708   -2.4831 H   0  0  0  0  0
    6.5912   12.8055   -0.2681 H   0  0  0  0  0
    6.5197   10.3500   -0.2180 H   0  0  0  0  0
    9.8773   15.0574   -3.1227 H   0  0  0  0  0
   10.7059   14.8423   -1.5672 H   0  0  0  0  0
   10.3869   12.8746   -3.7727 H   0  0  0  0  0
   11.4624   12.7834   -2.3452 H   0  0  0  0  0
    9.4579   16.7613   -1.4265 H   0  0  0  0  0
    8.0590   17.3461   -0.5686 H   0  0  0  0  0
    6.6403   17.2120   -2.5952 H   0  0  0  0  0
    7.9067   16.4211   -3.5067 H   0  0  0  0  0
    9.6175   19.3176   -4.0225 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  1  0  0  0
  2 37  1  0  0  0
  2 38  1  0  0  0
  3  5  1  0  0  0
  3  4  1  0  0  0
  3 39  1  0  0  0
  4 40  1  0  0  0
  4 41  1  0  0  0
  4 42  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 33  1  0  0  0
  8  9  2  0  0  0
  8 43  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  2  0  0  0
 10 44  1  0  0  0
 11 45  1  0  0  0
 12 16  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 14 17  1  0  0  0
 15 16  1  0  0  0
 17 22  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 18 46  1  0  0  0
 19 25  1  0  0  0
 19 20  2  0  0  0
 20 23  1  0  0  0
 20 21  1  0  0  0
 21 22  2  0  0  0
 21 47  1  0  0  0
 22 48  1  0  0  0
 23 24  1  0  0  0
 23 26  1  0  0  0
 24 25  1  0  0  0
 24 49  1  0  0  0
 24 50  1  0  0  0
 25 51  1  0  0  0
 25 52  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 28 29  1  0  0  0
 28 53  1  0  0  0
 28 54  1  0  0  0
 29 30  1  0  0  0
 29 55  1  0  0  0
 29 56  1  0  0  0
 30 32  1  0  0  0
 30 31  2  0  0  0
 32 57  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1916567

>  <PubChem CID>
44547705

>  <Formula>
C24H24ClN3O5

>  <Molecular Weight>
469.922000

>  <IUPAC Name>
4-[5-[5-[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCC(C)OC1=C(C=C(C=C1)C2=NC(=NO2)C3=CC4=C(C=C3)N(CC4)C(=O)CCC(=O)O)Cl

>  <Isomeric SMILES>
CC[C@H](C)OC1=C(C=C(C=C1)C2=NC(=NO2)C3=CC4=C(C=C3)N(CC4)C(=O)CCC(=O)O)Cl

>  <InChI Std. ID>
InChI=1S/C24H24ClN3O5/c1-3-14(2)32-20-7-5-17(13-18(20)25)24-26-23(27-33-24)16-4-6-19-15(12-16)10-11-28(19)21(29)8-9-22(30)31/h4-7,12-14H,3,8-11H2,1-2H3,(H,30,31)/t14-/m0/s1

>  <InChI Key>
ANNLTWJJMIEGMR-AWEZNQCLSA-N

