
 CHEMBL132123

 43 44  0  0  0  0  0  0  0  0999 V2000
    2.2030    4.0062   -2.3891 C   0  0  0  0  0
    3.1781    3.1332   -1.6128 C   0  0  0  0  0
    4.5677    3.1483   -2.2614 C   0  0  0  0  0
    5.5480    2.2851   -1.5785 N   0  0  0  0  0
    6.7912    2.1307   -2.3572 C   0  0  0  0  0
    6.6343    1.1581   -3.5317 C   0  0  0  0  0
    7.9543    0.9778   -4.2681 C   0  0  0  0  0
    5.8306    2.6969   -0.1939 C   0  0  0  0  0
    6.3575    4.0955   -0.0440 C   0  0  0  0  0
    5.5483    5.1704    0.6320 C   0  0  0  0  0
    6.7456    4.5804    1.3399 C   0  0  0  0  0
    7.9818    5.4260    1.5435 C   0  0  0  0  0
    7.9936    6.4568    2.4967 C   0  0  0  0  0
    9.1354    7.2265    2.7108 C   0  0  0  0  0
   10.2947    7.0013    1.9800 C   0  0  0  0  0
   10.3107    5.9830    1.0311 C   0  0  0  0  0
    9.1698    5.2012    0.8252 C   0  0  0  0  0
    9.0751    8.2004    3.6636 O   0  0  0  0  0
    1.2109    3.9715   -1.9274 H   0  0  0  0  0
    2.1073    3.6677   -3.4260 H   0  0  0  0  0
    2.5356    5.0499   -2.3979 H   0  0  0  0  0
    2.7942    2.1071   -1.5789 H   0  0  0  0  0
    3.2161    3.5025   -0.5838 H   0  0  0  0  0
    4.9367    4.1795   -2.3330 H   0  0  0  0  0
    4.4359    2.8013   -3.2923 H   0  0  0  0  0
    7.5803    1.7233   -1.7112 H   0  0  0  0  0
    7.1530    3.1010   -2.7194 H   0  0  0  0  0
    5.8878    1.5178   -4.2467 H   0  0  0  0  0
    6.2927    0.1828   -3.1653 H   0  0  0  0  0
    8.3081    1.9306   -4.6759 H   0  0  0  0  0
    7.8333    0.2768   -5.1002 H   0  0  0  0  0
    8.7275    0.5822   -3.6012 H   0  0  0  0  0
    6.5610    2.0008    0.2397 H   0  0  0  0  0
    4.9339    2.5555    0.4212 H   0  0  0  0  0
    6.9873    4.4013   -0.8699 H   0  0  0  0  0
    4.5653    4.9253    1.0159 H   0  0  0  0  0
    5.6215    6.1767    0.2326 H   0  0  0  0  0
    6.5185    3.9097    2.1672 H   0  0  0  0  0
    7.1018    6.6566    3.0856 H   0  0  0  0  0
   11.1865    7.5984    2.1357 H   0  0  0  0  0
   11.2091    5.7902    0.4516 H   0  0  0  0  0
    9.2100    4.4011    0.0879 H   0  0  0  0  0
    9.9450    8.6281    3.7220 H   0  0  0  0  0
  1  2  1  0  0  0
  1 19  1  0  0  0
  1 20  1  0  0  0
  1 21  1  0  0  0
  2  3  1  0  0  0
  2 22  1  0  0  0
  2 23  1  0  0  0
  3  4  1  0  0  0
  3 24  1  0  0  0
  3 25  1  0  0  0
  4  8  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  5 26  1  0  0  0
  5 27  1  0  0  0
  6  7  1  0  0  0
  6 28  1  0  0  0
  6 29  1  0  0  0
  7 30  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 11  1  0  0  0
  9 10  1  0  0  0
  9 35  1  0  0  0
 10 11  1  0  0  0
 10 36  1  0  0  0
 10 37  1  0  0  0
 11 12  1  0  0  0
 11 38  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 39  1  0  0  0
 14 15  2  0  0  0
 14 18  1  0  0  0
 15 16  1  0  0  0
 15 40  1  0  0  0
 16 17  2  0  0  0
 16 41  1  0  0  0
 17 42  1  0  0  0
 18 43  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL132123

>  <PubChem CID>
44355424

>  <Formula>
C16H25NO

>  <Molecular Weight>
247.382000

>  <IUPAC Name>
3-[(1S,2R)-2-[(dipropylamino)methyl]cyclopropyl]phenol

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CCCN(CCC)CC1CC1C2=CC(=CC=C2)O

>  <Isomeric SMILES>
CCCN(CCC)C[C@@H]1C[C@@H]1C2=CC(=CC=C2)O

>  <InChI Std. ID>
InChI=1S/C16H25NO/c1-3-8-17(9-4-2)12-14-11-16(14)13-6-5-7-15(18)10-13/h5-7,10,14,16,18H,3-4,8-9,11-12H2,1-2H3/t14-,16+/m0/s1

>  <InChI Key>
QNBSKBSCVXNBIF-GOEBONIOSA-N

