
 CHEMBL136564

 41 43  0  0  0  0  0  0  0  0999 V2000
    0.3867    3.3488    1.7115 C   0  0  0  0  0
    1.6292    2.6277    1.2249 C   0  0  0  0  0
    2.7917    3.4885    1.2835 N   0  0  0  0  0
    3.9943    3.0520    0.7851 C   0  0  0  0  0
    4.1753    1.9809    0.2240 O   0  0  0  0  0
    4.9692    3.9938    1.0011 N   0  0  0  0  0
    6.2929    3.8222    0.4260 C   0  0  0  0  0
    7.2137    4.9753    0.8054 C   0  0  0  0  0
    8.5897    4.4135    0.4839 C   0  0  0  0  0
    8.4971    3.0111    0.8863 N   0  0  0  0  0
    7.0847    2.5856    0.9171 C   0  0  0  0  0
    9.5338    2.1186    0.6953 C   0  0  0  0  0
    9.5378    0.8170    1.1982 C   0  0  0  0  0
    8.5218    0.0804    1.9943 C   0  0  0  0  0
    9.3647   -1.0993    2.4701 C   0  0  0  0  0
   10.4542   -1.2952    1.5472 O   0  0  0  0  0
   10.6084   -0.0547    0.9784 C   0  0  0  0  0
   11.7253    0.3019    0.2577 C   0  0  0  0  0
   11.7760    1.5987   -0.2308 C   0  0  0  0  0
   10.7059    2.4864   -0.0020 C   0  0  0  0  0
   -0.4850    2.6896    1.6600 H   0  0  0  0  0
    0.1843    4.2373    1.1041 H   0  0  0  0  0
    0.5071    3.6769    2.7496 H   0  0  0  0  0
    1.4962    2.2920    0.1905 H   0  0  0  0  0
    1.8277    1.7461    1.8435 H   0  0  0  0  0
    2.8835    4.0694    2.1047 H   0  0  0  0  0
    4.6017    4.9346    0.9910 H   0  0  0  0  0
    6.1835    3.7742   -0.6656 H   0  0  0  0  0
    7.1341    5.2012    1.8768 H   0  0  0  0  0
    6.9955    5.8930    0.2509 H   0  0  0  0  0
    8.7773    4.5025   -0.5930 H   0  0  0  0  0
    9.3692    4.9484    1.0366 H   0  0  0  0  0
    6.8912    1.7342    0.2556 H   0  0  0  0  0
    6.7967    2.3264    1.9416 H   0  0  0  0  0
    7.7069   -0.2637    1.3500 H   0  0  0  0  0
    8.1269    0.6422    2.8440 H   0  0  0  0  0
    8.7732   -2.0183    2.5349 H   0  0  0  0  0
    9.7950   -0.9055    3.4615 H   0  0  0  0  0
   12.5368   -0.3978    0.0988 H   0  0  0  0  0
   12.6433    1.9351   -0.7925 H   0  0  0  0  0
   10.8112    3.4864   -0.4135 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
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  1  0  0  0
  6 27  1  0  0  0
  7 11  1  0  0  0
  7  8  1  0  0  0
  7 28  1  0  0  0
  8  9  1  0  0  0
  8 29  1  0  0  0
  8 30  1  0  0  0
  9 10  1  0  0  0
  9 31  1  0  0  0
  9 32  1  0  0  0
 10 11  1  0  0  0
 10 12  1  0  0  0
 11 33  1  0  0  0
 11 34  1  0  0  0
 12 20  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 13 17  1  0  0  0
 14 15  1  0  0  0
 14 35  1  0  0  0
 14 36  1  0  0  0
 15 16  1  0  0  0
 15 37  1  0  0  0
 15 38  1  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 18 39  1  0  0  0
 19 20  2  0  0  0
 19 40  1  0  0  0
 20 41  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL136564

>  <PubChem CID>
10468642

>  <Formula>
C15H21N3O2

>  <Molecular Weight>
275.352000

>  <IUPAC Name>
1-[(3R)-1-(2,3-dihydro-1-benzofuran-4-yl)pyrrolidin-3-yl]-3-ethylurea

>  <XlogP>
1.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCNC(=O)NC1CCN(C1)C2=C3CCOC3=CC=C2

>  <Isomeric SMILES>
CCNC(=O)N[C@@H]1CCN(C1)C2=C3CCOC3=CC=C2

>  <InChI Std. ID>
InChI=1S/C15H21N3O2/c1-2-16-15(19)17-11-6-8-18(10-11)13-4-3-5-14-12(13)7-9-20-14/h3-5,11H,2,6-10H2,1H3,(H2,16,17,19)/t11-/m1/s1

>  <InChI Key>
CDGKTTRAJGRLKP-LLVKDONJSA-N

