
 CHEMBL136431

 41 43  0  0  0  0  0  0  0  0999 V2000
    0.5709    1.0074    0.3595 C   0  0  0  0  0
    1.8652    0.8840   -0.4211 C   0  0  0  0  0
    2.7537    1.9904   -0.1300 N   0  0  0  0  0
    4.0818    1.9077   -0.4558 C   0  0  0  0  0
    4.6212    0.9301   -0.9555 O   0  0  0  0  0
    4.7405    3.0594   -0.1053 N   0  0  0  0  0
    6.1865    3.1178   -0.2225 C   0  0  0  0  0
    6.7419    4.4852    0.1520 C   0  0  0  0  0
    8.2198    4.1910    0.3985 C   0  0  0  0  0
    8.2226    2.8574    0.9849 N   0  0  0  0  0
    6.9466    2.1732    0.7319 C   0  0  0  0  0
    9.2890    2.2345    1.5875 C   0  0  0  0  0
   10.6141    2.6638    1.5050 C   0  0  0  0  0
   11.2266    3.8225    0.8043 C   0  0  0  0  0
   12.6991    3.4301    0.8731 C   0  0  0  0  0
   12.8912    2.5473    1.9935 O   0  0  0  0  0
   11.6458    1.9957    2.1742 C   0  0  0  0  0
   11.4351    0.8821    2.9550 C   0  0  0  0  0
   10.1349    0.4118    3.0482 C   0  0  0  0  0
    9.0918    1.0755    2.3732 C   0  0  0  0  0
   -0.0879    0.1618    0.1452 H   0  0  0  0  0
    0.0433    1.9309    0.0989 H   0  0  0  0  0
    0.7667    1.0288    1.4363 H   0  0  0  0  0
    1.6684    0.8852   -1.4987 H   0  0  0  0  0
    2.3696   -0.0557   -0.1708 H   0  0  0  0  0
    2.3672    2.9187   -0.2321 H   0  0  0  0  0
    4.3250    3.5375    0.6818 H   0  0  0  0  0
    6.4568    2.8773   -1.2591 H   0  0  0  0  0
    6.2740    4.8569    1.0730 H   0  0  0  0  0
    6.5886    5.2363   -0.6279 H   0  0  0  0  0
    8.7545    4.1933   -0.5564 H   0  0  0  0  0
    8.6459    4.9451    1.0678 H   0  0  0  0  0
    7.0926    1.1934    0.2623 H   0  0  0  0  0
    6.3939    2.0440    1.6705 H   0  0  0  0  0
   11.0438    4.7454    1.3634 H   0  0  0  0  0
   10.9178    3.9370   -0.2364 H   0  0  0  0  0
   13.3454    4.3070    0.9830 H   0  0  0  0  0
   13.0092    2.8953   -0.0344 H   0  0  0  0  0
   12.2555    0.3909    3.4641 H   0  0  0  0  0
    9.9144   -0.4679    3.6467 H   0  0  0  0  0
    8.0921    0.6677    2.5027 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>
CHEMBL136431

>  <PubChem CID>
44358231

>  <Formula>
C15H21N3O2

>  <Molecular Weight>
275.352000

>  <IUPAC Name>
1-[(3S)-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-/m0/s1

>  <InChI Key>
CDGKTTRAJGRLKP-NSHDSACASA-N

