
 CHEMBL8004

 42 44  0  0  0  0  0  0  0  0999 V2000
    1.4684    5.8043    1.6449 C   0  0  0  0  0
    2.9688    5.8765    1.4153 C   0  0  0  0  0
    3.5157    4.5709    0.8416 C   0  0  0  0  0
    5.0205    4.6240    0.6207 C   0  0  0  0  0
    5.6701    5.6471    0.8102 O   0  0  0  0  0
    5.5170    3.4021    0.1973 N   0  0  0  0  0
    6.8615    3.0680   -0.0669 C   0  0  0  0  0
    7.9215    3.9690   -0.0007 C   0  0  0  0  0
    9.2331    3.5450   -0.2599 C   0  0  0  0  0
    9.5223    2.2114   -0.5767 C   0  0  0  0  0
    8.4505    1.3194   -0.6525 C   0  0  0  0  0
    7.1367    1.7402   -0.4050 C   0  0  0  0  0
   10.8551    1.8522   -0.8457 N   0  0  0  0  0
   11.4233    0.7285   -1.4636 C   0  0  0  0  0
   12.6583    0.2435   -1.0456 C   0  0  0  0  0
   13.6154    0.7942   -0.0551 C   0  0  0  0  0
   14.5309   -0.4180    0.1052 C   0  0  0  0  0
   14.4416   -1.2337   -1.0842 O   0  0  0  0  0
   13.2187   -0.8984   -1.6081 C   0  0  0  0  0
   12.5925   -1.6092   -2.6082 C   0  0  0  0  0
   11.3532   -1.1495   -3.0458 C   0  0  0  0  0
   10.7780    0.0025   -2.4765 C   0  0  0  0  0
    1.1038    6.7482    2.0624 H   0  0  0  0  0
    1.2167    5.0032    2.3471 H   0  0  0  0  0
    0.9364    5.6199    0.7063 H   0  0  0  0  0
    3.4682    6.1039    2.3649 H   0  0  0  0  0
    3.1905    6.7070    0.7345 H   0  0  0  0  0
    3.0364    4.3555   -0.1206 H   0  0  0  0  0
    3.2961    3.7452    1.5289 H   0  0  0  0  0
    4.8468    2.6503    0.0974 H   0  0  0  0  0
    7.7693    5.0151    0.2456 H   0  0  0  0  0
   10.0313    4.2820   -0.2104 H   0  0  0  0  0
    8.6197    0.2688   -0.8686 H   0  0  0  0  0
    6.3408    1.0030   -0.4674 H   0  0  0  0  0
   11.5331    2.4710   -0.4158 H   0  0  0  0  0
   13.1603    1.0858    0.8946 H   0  0  0  0  0
   14.1571    1.6414   -0.4888 H   0  0  0  0  0
   14.2235   -1.0357    0.9590 H   0  0  0  0  0
   15.5724   -0.1192    0.2632 H   0  0  0  0  0
   13.0503   -2.4939   -3.0351 H   0  0  0  0  0
   10.8271   -1.6779   -3.8366 H   0  0  0  0  0
    9.8261    0.3486   -2.8716 H   0  0  0  0  0
  1  2  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  2  3  1  0  0  0
  2 26  1  0  0  0
  2 27  1  0  0  0
  3  4  1  0  0  0
  3 28  1  0  0  0
  3 29  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  1  0  0  0
  6 30  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 31  1  0  0  0
  9 10  2  0  0  0
  9 32  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 11 33  1  0  0  0
 12 34  1  0  0  0
 13 14  1  0  0  0
 13 35  1  0  0  0
 14 22  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 15 19  1  0  0  0
 16 17  1  0  0  0
 16 36  1  0  0  0
 16 37  1  0  0  0
 17 18  1  0  0  0
 17 38  1  0  0  0
 17 39  1  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
 20 40  1  0  0  0
 21 22  2  0  0  0
 21 41  1  0  0  0
 22 42  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL8004

>  <PubChem CID>
44264983

>  <Formula>
C18H20N2O2

>  <Molecular Weight>
296.370000

>  <IUPAC Name>
N-[4-(2,3-dihydro-1-benzofuran-4-ylamino)phenyl]butanamide

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCCC(=O)NC1=CC=C(C=C1)NC2=C3CCOC3=CC=C2

>  <Isomeric SMILES>
CCCC(=O)NC1=CC=C(C=C1)NC2=C3CCOC3=CC=C2

>  <InChI Std. ID>
InChI=1S/C18H20N2O2/c1-2-4-18(21)20-14-9-7-13(8-10-14)19-16-5-3-6-17-15(16)11-12-22-17/h3,5-10,19H,2,4,11-12H2,1H3,(H,20,21)

>  <InChI Key>
BJAAWFITTQOGQA-UHFFFAOYSA-N

