
 CHEMBL139744

 42 43  0  0  0  0  0  0  0  0999 V2000
    3.9328    6.1785    3.4520 C   0  0  0  0  0
    5.1382    5.5778    4.1637 C   0  0  0  0  0
    5.7284    4.3782    3.4267 C   0  0  0  0  0
    6.3103    4.7425    2.1511 N   0  0  0  0  0
    6.9751    3.7971    1.4081 C   0  0  0  0  0
    7.2377    2.6665    1.7875 O   0  0  0  0  0
    7.2919    4.2976    0.1705 N   0  0  0  0  0
    8.0568    3.5176   -0.7857 C   0  0  0  0  0
    9.5640    3.5239   -0.5048 C   0  0  0  0  0
   10.1625    4.9075   -0.5745 C   0  0  0  0  0
   10.4112    5.6832    0.5414 C   0  0  0  0  0
   11.0507    7.2110    0.1575 S   0  0  0  0  0
   11.0269    6.8778   -1.5291 C   0  0  0  0  0
   10.5351    5.5976   -1.7935 C   0  0  0  0  0
   10.4656    5.1907   -3.1532 C   0  0  0  0  0
   10.8776    6.0335   -4.2042 C   0  0  0  0  0
   11.3426    7.3087   -3.8903 C   0  0  0  0  0
   11.4310    7.7415   -2.5635 C   0  0  0  0  0
   10.7350    5.5349   -5.6257 C   0  0  0  0  0
   11.6192    6.2065   -6.6700 C   0  0  0  0  0
    3.4912    6.9724    4.0627 H   0  0  0  0  0
    3.1636    5.4208    3.2725 H   0  0  0  0  0
    4.2128    6.6192    2.4904 H   0  0  0  0  0
    4.8255    5.2559    5.1640 H   0  0  0  0  0
    5.9021    6.3528    4.2964 H   0  0  0  0  0
    4.9618    3.6161    3.2455 H   0  0  0  0  0
    6.5131    3.9171    4.0376 H   0  0  0  0  0
    5.7929    5.3977    1.5852 H   0  0  0  0  0
    7.4063    5.3006    0.1258 H   0  0  0  0  0
    7.8436    3.9384   -1.7742 H   0  0  0  0  0
    7.6862    2.4866   -0.7703 H   0  0  0  0  0
   10.0677    2.8757   -1.2319 H   0  0  0  0  0
    9.7615    3.0908    0.4838 H   0  0  0  0  0
   10.2327    5.4198    1.5761 H   0  0  0  0  0
   10.0848    4.1987   -3.3867 H   0  0  0  0  0
   11.6494    8.0015   -4.6700 H   0  0  0  0  0
   11.8033    8.7368   -2.3372 H   0  0  0  0  0
    9.6855    5.6482   -5.9233 H   0  0  0  0  0
   10.9634    4.4616   -5.6436 H   0  0  0  0  0
   11.3516    7.2592   -6.8070 H   0  0  0  0  0
   11.4978    5.7102   -7.6386 H   0  0  0  0  0
   12.6767    6.1523   -6.3911 H   0  0  0  0  0
  1  2  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  2  3  1  0  0  0
  2 24  1  0  0  0
  2 25  1  0  0  0
  3  4  1  0  0  0
  3 26  1  0  0  0
  3 27  1  0  0  0
  4  5  1  0  0  0
  4 28  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7  8  1  0  0  0
  7 29  1  0  0  0
  8  9  1  0  0  0
  8 30  1  0  0  0
  8 31  1  0  0  0
  9 10  1  0  0  0
  9 32  1  0  0  0
  9 33  1  0  0  0
 10 11  2  0  0  0
 10 14  1  0  0  0
 11 12  1  0  0  0
 11 34  1  0  0  0
 12 13  1  0  0  0
 13 18  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 15 35  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  2  0  0  0
 17 36  1  0  0  0
 18 37  1  0  0  0
 19 20  1  0  0  0
 19 38  1  0  0  0
 19 39  1  0  0  0
 20 40  1  0  0  0
 20 41  1  0  0  0
 20 42  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL139744

>  <PubChem CID>
21469693

>  <Formula>
C16H22N2OS

>  <Molecular Weight>
290.425000

>  <IUPAC Name>
1-[2-(5-ethyl-1-benzothiophen-3-yl)ethyl]-3-propylurea

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CCCNC(=O)NCCC1=CSC2=C1C=C(C=C2)CC

>  <Isomeric SMILES>
CCCNC(=O)NCCC1=CSC2=C1C=C(C=C2)CC

>  <InChI Std. ID>
InChI=1S/C16H22N2OS/c1-3-8-17-16(19)18-9-7-13-11-20-15-6-5-12(4-2)10-14(13)15/h5-6,10-11H,3-4,7-9H2,1-2H3,(H2,17,18,19)

>  <InChI Key>
CCKYKOWTMAHRFZ-UHFFFAOYSA-N

