
 CHEMBL139497

 41 42  0  0  0  0  0  0  0  0999 V2000
    2.4145    3.7257    3.2600 C   0  0  0  0  0
    3.6949    3.2623    3.9439 C   0  0  0  0  0
    4.5855    2.4116    3.0397 C   0  0  0  0  0
    5.2650    3.2012    1.9353 C   0  0  0  0  0
    5.0667    4.3915    1.7245 O   0  0  0  0  0
    6.1324    2.4473    1.1807 N   0  0  0  0  0
    6.9280    3.0467    0.1087 C   0  0  0  0  0
    8.0594    3.9098    0.6645 C   0  0  0  0  0
    9.1203    2.8837    1.0637 C   0  0  0  0  0
    8.8926    1.7553    0.1578 N   0  0  0  0  0
    7.7165    1.9859   -0.6846 C   0  0  0  0  0
    9.8079    0.7468   -0.0307 C   0  0  0  0  0
   10.7191    0.3957    0.9828 C   0  0  0  0  0
   11.6326   -0.6543    0.8302 C   0  0  0  0  0
   11.6662   -1.3577   -0.3700 C   0  0  0  0  0
   10.7870   -1.0284   -1.3966 C   0  0  0  0  0
    9.8623    0.0054   -1.2185 C   0  0  0  0  0
   12.5264   -1.0841    1.7731 O   0  0  0  0  0
   12.4712   -0.4523    3.0462 C   0  0  0  0  0
    1.8015    4.2983    3.9626 H   0  0  0  0  0
    1.8247    2.8716    2.9128 H   0  0  0  0  0
    2.6213    4.3699    2.4010 H   0  0  0  0  0
    3.4181    2.6683    4.8219 H   0  0  0  0  0
    4.2481    4.1349    4.3085 H   0  0  0  0  0
    4.0035    1.6014    2.5839 H   0  0  0  0  0
    5.3721    1.9566    3.6535 H   0  0  0  0  0
    6.4287    1.5400    1.5272 H   0  0  0  0  0
    6.2527    3.6195   -0.5346 H   0  0  0  0  0
    7.7736    4.5476    1.5058 H   0  0  0  0  0
    8.4527    4.5546   -0.1309 H   0  0  0  0  0
   10.1228    3.3106    0.9535 H   0  0  0  0  0
    8.9728    2.5698    2.1030 H   0  0  0  0  0
    8.0226    2.3860   -1.6580 H   0  0  0  0  0
    7.1289    1.0722   -0.8292 H   0  0  0  0  0
   10.6825    0.9422    1.9172 H   0  0  0  0  0
   12.3769   -2.1691   -0.5032 H   0  0  0  0  0
   10.8175   -1.5752   -2.3349 H   0  0  0  0  0
    9.1963    0.2367   -2.0445 H   0  0  0  0  0
   13.2067   -0.9378    3.6942 H   0  0  0  0  0
   11.4870   -0.5771    3.5104 H   0  0  0  0  0
   12.7413    0.6066    2.9702 H   0  0  0  0  0
  1  2  1  0  0  0
  1 20  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  2  3  1  0  0  0
  2 23  1  0  0  0
  2 24  1  0  0  0
  3  4  1  0  0  0
  3 25  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 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 35  1  0  0  0
 14 15  2  0  0  0
 14 18  1  0  0  0
 15 16  1  0  0  0
 15 36  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
 19 39  1  0  0  0
 19 40  1  0  0  0
 19 41  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL139497

>  <PubChem CID>
25270146

>  <Formula>
C15H22N2O2

>  <Molecular Weight>
262.353000

>  <IUPAC Name>
N-[(3S)-1-(3-methoxyphenyl)pyrrolidin-3-yl]butanamide

>  <XlogP>
2.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCCC(=O)NC1CCN(C1)C2=CC(=CC=C2)OC

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

>  <InChI Std. ID>
InChI=1S/C15H22N2O2/c1-3-5-15(18)16-12-8-9-17(11-12)13-6-4-7-14(10-13)19-2/h4,6-7,10,12H,3,5,8-9,11H2,1-2H3,(H,16,18)/t12-/m0/s1

>  <InChI Key>
BDYQJTXTXBSBMC-LBPRGKRZSA-N

