
 CHEMBL3760044

 43 45  0  0  0  0  0  0  0  0999 V2000
    6.6237   -0.1126   -4.8391 C   0  0  0  0  0
    7.4986   -0.0698   -3.5990 C   0  0  0  0  0
    7.6559    1.2811   -3.1077 N   0  0  0  0  0
    6.7444    1.8544   -2.2631 C   0  0  0  0  0
    5.7575    1.2895   -1.8138 O   0  0  0  0  0
    7.0806    3.1519   -1.9764 N   0  0  0  0  0
    6.3322    3.9313   -1.0076 C   0  0  0  0  0
    6.8545    3.7783    0.4284 C   0  0  0  0  0
    8.2608    4.2759    0.5748 C   0  0  0  0  0
    8.5897    5.6036    0.7799 C   0  0  0  0  0
    9.9274    5.7825    0.7764 O   0  0  0  0  0
   10.4915    4.5627    0.5883 C   0  0  0  0  0
    9.5179    3.5688    0.4901 C   0  0  0  0  0
    9.9736    2.2172    0.3243 C   0  0  0  0  0
   11.3746    1.9777    0.2304 C   0  0  0  0  0
   11.8401    0.6648    0.0642 C   0  0  0  0  0
   10.9553   -0.4154    0.0217 C   0  0  0  0  0
    9.5882   -0.1963    0.1452 C   0  0  0  0  0
    9.1019    1.1079    0.2667 C   0  0  0  0  0
    8.6378   -1.1797    0.1232 O   0  0  0  0  0
    9.0363   -2.4175    0.7007 C   0  0  0  0  0
   12.2869    3.0376    0.3070 C   0  0  0  0  0
   11.8637    4.3514    0.5005 C   0  0  0  0  0
    6.5480   -1.1366   -5.2190 H   0  0  0  0  0
    7.0398    0.5171   -5.6323 H   0  0  0  0  0
    5.6133    0.2490   -4.6233 H   0  0  0  0  0
    8.4993   -0.4477   -3.8316 H   0  0  0  0  0
    7.0678   -0.6973   -2.8109 H   0  0  0  0  0
    8.2741    1.8982   -3.6108 H   0  0  0  0  0
    8.0532    3.3928   -2.1028 H   0  0  0  0  0
    5.2777    3.6375   -1.0465 H   0  0  0  0  0
    6.4005    4.9757   -1.3299 H   0  0  0  0  0
    6.7573    2.7467    0.7717 H   0  0  0  0  0
    6.2061    4.3672    1.0914 H   0  0  0  0  0
    8.0033    6.5027    0.9097 H   0  0  0  0  0
   12.9065    0.4658   -0.0280 H   0  0  0  0  0
   11.3578   -1.4132   -0.1181 H   0  0  0  0  0
    8.0280    1.2283    0.3384 H   0  0  0  0  0
    8.1344   -3.0159    0.8653 H   0  0  0  0  0
    9.5217   -2.2722    1.6733 H   0  0  0  0  0
    9.6865   -2.9750    0.0184 H   0  0  0  0  0
   13.3560    2.8481    0.2309 H   0  0  0  0  0
   12.5637    5.1747    0.5755 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  2 27  1  0  0  0
  2 28  1  0  0  0
  3  4  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 23  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 22  1  0  0  0
 16 17  2  0  0  0
 16 36  1  0  0  0
 17 18  1  0  0  0
 17 37  1  0  0  0
 18 19  2  0  0  0
 18 20  1  0  0  0
 19 38  1  0  0  0
 20 21  1  0  0  0
 21 39  1  0  0  0
 21 40  1  0  0  0
 21 41  1  0  0  0
 22 23  2  0  0  0
 22 42  1  0  0  0
 23 43  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3760044

>  <PubChem CID>
127025786

>  <Formula>
C18H20N2O3

>  <Molecular Weight>
312.369000

>  <IUPAC Name>
1-ethyl-3-[2-(8-methoxybenzo[e][1]benzofuran-1-yl)ethyl]urea

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCNC(=O)NCCC1=COC2=C1C3=C(C=CC(=C3)OC)C=C2

>  <Isomeric SMILES>
CCNC(=O)NCCC1=COC2=C1C3=C(C=CC(=C3)OC)C=C2

>  <InChI Std. ID>
InChI=1S/C18H20N2O3/c1-3-19-18(21)20-9-8-13-11-23-16-7-5-12-4-6-14(22-2)10-15(12)17(13)16/h4-7,10-11H,3,8-9H2,1-2H3,(H2,19,20,21)

>  <InChI Key>
ACOBYGMBJMXULD-UHFFFAOYSA-N

