
 CHEMBL2380412

 49 51  0  0  0  0  0  0  0  0999 V2000
    2.8431   -0.2406    3.7799 C   0  0  0  0  0
    3.0470    0.0527    2.3021 C   0  0  0  0  0
    3.7225    1.4062    2.0877 C   0  0  0  0  0
    3.9342    1.6889    0.6007 C   0  0  0  0  0
    4.5400    2.9922    0.3708 N   0  0  0  0  0
    5.9057    3.1388    0.2924 C   0  0  0  0  0
    6.2042    4.4702    0.0992 C   0  0  0  0  0
    4.9467    5.1583    0.0638 C   0  0  0  0  0
    3.9087    4.2160    0.2133 C   0  0  0  0  0
    2.5420    4.6130    0.1864 C   0  0  0  0  0
    2.2825    5.9910   -0.0016 C   0  0  0  0  0
    3.2945    6.9280   -0.1425 C   0  0  0  0  0
    4.6225    6.5213   -0.1111 C   0  0  0  0  0
    1.3343    3.7080    0.2934 C   0  0  0  0  0
    0.8785    3.2147   -1.0727 C   0  0  0  0  0
    7.5435    5.0532   -0.0411 C   0  0  0  0  0
    7.7405    6.2591    0.1228 O   0  0  0  0  0
    8.7003    4.1560   -0.4555 C   0  0  0  0  0
    8.8113    4.0355   -1.9570 C   0  0  0  0  0
    9.4609    5.0374   -2.6957 C   0  0  0  0  0
    9.5324    4.9552   -4.0867 C   0  0  0  0  0
    8.9485    3.8775   -4.7399 C   0  0  0  0  0
    8.2946    2.8791   -4.0282 C   0  0  0  0  0
    8.2245    2.9568   -2.6362 C   0  0  0  0  0
    9.0115    3.8012   -6.0758 F   0  0  0  0  0
    2.3595   -1.2138    3.9100 H   0  0  0  0  0
    2.2085    0.5194    4.2468 H   0  0  0  0  0
    3.8000   -0.2632    4.3111 H   0  0  0  0  0
    2.0754    0.0375    1.7948 H   0  0  0  0  0
    3.6577   -0.7426    1.8588 H   0  0  0  0  0
    4.6899    1.4205    2.6058 H   0  0  0  0  0
    3.1172    2.1986    2.5438 H   0  0  0  0  0
    3.0110    1.6237    0.0241 H   0  0  0  0  0
    4.6081    0.9367    0.1709 H   0  0  0  0  0
    6.5477    2.2744    0.3988 H   0  0  0  0  0
    1.2515    6.3415   -0.0430 H   0  0  0  0  0
    3.0535    7.9778   -0.2844 H   0  0  0  0  0
    5.4124    7.2595   -0.2295 H   0  0  0  0  0
    0.5098    4.2526    0.7714 H   0  0  0  0  0
    1.5341    2.8671    0.9592 H   0  0  0  0  0
    0.5726    4.0500   -1.7120 H   0  0  0  0  0
    0.0220    2.5419   -0.9652 H   0  0  0  0  0
    1.6742    2.6734   -1.5943 H   0  0  0  0  0
    8.6231    3.1700    0.0138 H   0  0  0  0  0
    9.6260    4.5875   -0.0526 H   0  0  0  0  0
    9.9035    5.8943   -2.1902 H   0  0  0  0  0
   10.0307    5.7281   -4.6629 H   0  0  0  0  0
    7.8379    2.0518   -4.5621 H   0  0  0  0  0
    7.7008    2.1754   -2.0908 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  2 30  1  0  0  0
  3  4  1  0  0  0
  3 31  1  0  0  0
  3 32  1  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  4 34  1  0  0  0
  5  6  1  0  0  0
  5  9  1  0  0  0
  6  7  2  0  0  0
  6 35  1  0  0  0
  7  8  1  0  0  0
  7 16  1  0  0  0
  8 13  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 14  1  0  0  0
 11 12  1  0  0  0
 11 36  1  0  0  0
 12 13  2  0  0  0
 12 37  1  0  0  0
 13 38  1  0  0  0
 14 15  1  0  0  0
 14 39  1  0  0  0
 14 40  1  0  0  0
 15 41  1  0  0  0
 15 42  1  0  0  0
 15 43  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 19  1  0  0  0
 18 44  1  0  0  0
 18 45  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 46  1  0  0  0
 21 22  2  0  0  0
 21 47  1  0  0  0
 22 23  1  0  0  0
 22 25  1  0  0  0
 23 24  2  0  0  0
 23 48  1  0  0  0
 24 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2380412

>  <PubChem CID>
71680884

>  <Formula>
C22H24FNO

>  <Molecular Weight>
337.438000

>  <IUPAC Name>
1-(1-butyl-7-ethylindol-3-yl)-2-(4-fluorophenyl)ethanone

>  <XlogP>
5.4

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CCCCN1C=C(C2=C1C(=CC=C2)CC)C(=O)CC3=CC=C(C=C3)F

>  <Isomeric SMILES>
CCCCN1C=C(C2=C1C(=CC=C2)CC)C(=O)CC3=CC=C(C=C3)F

>  <InChI Std. ID>
InChI=1S/C22H24FNO/c1-3-5-13-24-15-20(19-8-6-7-17(4-2)22(19)24)21(25)14-16-9-11-18(23)12-10-16/h6-12,15H,3-5,13-14H2,1-2H3

>  <InChI Key>
ASRIIOGLKPAEDG-UHFFFAOYSA-N

