
 CHEMBL521826

 42 43  0  0  0  0  0  0  0  0999 V2000
    0.6131    4.1088   -3.0161 C   0  0  0  0  0
    2.0256    4.6435   -2.7947 C   0  0  0  0  0
    1.9853    6.0014   -2.1027 C   0  0  0  0  0
    2.8506    3.6575   -1.9739 C   0  0  0  0  0
    2.3529    2.8396   -1.2068 O   0  0  0  0  0
    4.2110    3.7817   -2.1496 N   0  0  0  0  0
    5.1501    2.8809   -1.5027 C   0  0  0  0  0
    5.5968    3.3623   -0.1182 C   0  0  0  0  0
    6.4987    4.5515   -0.1959 C   0  0  0  0  0
    7.8643    4.5314   -0.4076 C   0  0  0  0  0
    8.3654    5.7885   -0.4808 O   0  0  0  0  0
    7.3220    6.6401   -0.3051 C   0  0  0  0  0
    6.1451    5.9331   -0.0981 C   0  0  0  0  0
    4.9583    6.6633    0.1244 C   0  0  0  0  0
    4.9934    8.0702    0.0814 C   0  0  0  0  0
    6.2089    8.7277   -0.1442 C   0  0  0  0  0
    7.4056    8.0257   -0.3319 C   0  0  0  0  0
    3.7818    8.7567    0.2925 N   0  0  0  0  0
    3.5543   10.1007    0.1652 C   0  0  0  0  0
    4.3237   10.9462   -0.2660 O   0  0  0  0  0
    2.2968   10.3691    0.6038 O   0  0  0  0  0
    1.9217   11.7520    0.6324 C   0  0  0  0  0
    0.6441    3.1267   -3.5006 H   0  0  0  0  0
    0.0383    4.7836   -3.6590 H   0  0  0  0  0
    0.0713    3.9956   -2.0708 H   0  0  0  0  0
    2.5024    4.7565   -3.7764 H   0  0  0  0  0
    1.5989    5.9156   -1.0807 H   0  0  0  0  0
    1.3480    6.7033   -2.6505 H   0  0  0  0  0
    2.9857    6.4389   -2.0438 H   0  0  0  0  0
    4.5798    4.5486   -2.6989 H   0  0  0  0  0
    6.0059    2.7743   -2.1789 H   0  0  0  0  0
    4.6787    1.8962   -1.4073 H   0  0  0  0  0
    6.1386    2.5464    0.3775 H   0  0  0  0  0
    4.7265    3.5887    0.5084 H   0  0  0  0  0
    8.5887    3.7390   -0.5396 H   0  0  0  0  0
    4.0306    6.1293    0.3047 H   0  0  0  0  0
    6.2722    9.8121   -0.1598 H   0  0  0  0  0
    8.3471    8.5347   -0.4948 H   0  0  0  0  0
    2.9690    8.2260    0.5748 H   0  0  0  0  0
    0.9736   11.8610    0.1000 H   0  0  0  0  0
    2.6540   12.4264    0.1780 H   0  0  0  0  0
    1.7736   12.0454    1.6756 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  4  1  0  0  0
  2  3  1  0  0  0
  2 26  1  0  0  0
  3 27  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  1  0  0  0
  7 31  1  0  0  0
  7 32  1  0  0  0
  8  9  1  0  0  0
  8 33  1  0  0  0
  8 34  1  0  0  0
  9 10  2  0  0  0
  9 13  1  0  0  0
 10 11  1  0  0  0
 10 35  1  0  0  0
 11 12  1  0  0  0
 12 17  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 14 36  1  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 16 17  2  0  0  0
 16 37  1  0  0  0
 17 38  1  0  0  0
 18 19  1  0  0  0
 18 39  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 22  1  0  0  0
 22 40  1  0  0  0
 22 41  1  0  0  0
 22 42  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL521826

>  <PubChem CID>
17957007

>  <Formula>
C16H20N2O4

>  <Molecular Weight>
304.346000

>  <IUPAC Name>
methyl N-[3-[2-(2-methylpropanoylamino)ethyl]-1-benzofuran-5-yl]carbamate

>  <XlogP>
2.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(C)C(=O)NCCC1=COC2=C1C=C(C=C2)NC(=O)OC

>  <Isomeric SMILES>
CC(C)C(=O)NCCC1=COC2=C1C=C(C=C2)NC(=O)OC

>  <InChI Std. ID>
InChI=1S/C16H20N2O4/c1-10(2)15(19)17-7-6-11-9-22-14-5-4-12(8-13(11)14)18-16(20)21-3/h4-5,8-10H,6-7H2,1-3H3,(H,17,19)(H,18,20)

>  <InChI Key>
CQWNTRFWWAONMJ-UHFFFAOYSA-N

