
 CHEMBL132019

 43 44  0  0  0  0  0  0  0  0999 V2000
    5.1536    2.9772   -4.0160 C   0  0  0  0  0
    5.5882    2.2703   -2.7400 C   0  0  0  0  0
    7.0208    2.6612   -2.3473 C   0  0  0  0  0
    7.5548    2.0597   -1.1101 N   0  0  0  0  0
    7.6807    0.5947   -1.2521 C   0  0  0  0  0
    8.5399   -0.0678   -0.1670 C   0  0  0  0  0
    8.6975   -1.5594   -0.4278 C   0  0  0  0  0
    6.8102    2.4315    0.0998 C   0  0  0  0  0
    6.7577    3.9167    0.3368 C   0  0  0  0  0
    7.1564    4.4511    1.6890 C   0  0  0  0  0
    8.0185    4.7514    0.4830 C   0  0  0  0  0
    8.0988    6.1966    0.0353 C   0  0  0  0  0
    7.3903    6.6914   -1.0715 C   0  0  0  0  0
    7.4821    8.0351   -1.4387 C   0  0  0  0  0
    8.2879    8.9142   -0.7303 C   0  0  0  0  0
    9.0101    8.4481    0.3617 C   0  0  0  0  0
    8.9135    7.1043    0.7381 C   0  0  0  0  0
    6.7815    8.5291   -2.5000 O   0  0  0  0  0
    4.1424    2.6647   -4.2949 H   0  0  0  0  0
    5.8242    2.7369   -4.8472 H   0  0  0  0  0
    5.1479    4.0631   -3.8796 H   0  0  0  0  0
    5.5165    1.1896   -2.9023 H   0  0  0  0  0
    4.8830    2.5305   -1.9436 H   0  0  0  0  0
    7.0890    3.7523   -2.2766 H   0  0  0  0  0
    7.6965    2.4052   -3.1747 H   0  0  0  0  0
    8.1550    0.3734   -2.2187 H   0  0  0  0  0
    6.6907    0.1205   -1.2669 H   0  0  0  0  0
    8.0846    0.0489    0.8207 H   0  0  0  0  0
    9.5298    0.4000   -0.1317 H   0  0  0  0  0
    7.7212   -2.0561   -0.4648 H   0  0  0  0  0
    9.2830   -2.0251    0.3723 H   0  0  0  0  0
    9.2124   -1.7424   -1.3767 H   0  0  0  0  0
    7.2935    1.9835    0.9736 H   0  0  0  0  0
    5.7896    2.0322    0.0825 H   0  0  0  0  0
    5.8860    4.3614   -0.1280 H   0  0  0  0  0
    7.5641    3.7755    2.4322 H   0  0  0  0  0
    6.5524    5.2470    2.1110 H   0  0  0  0  0
    8.9539    4.1981    0.4033 H   0  0  0  0  0
    6.7611    6.0166   -1.6408 H   0  0  0  0  0
    8.3514    9.9570   -1.0286 H   0  0  0  0  0
    9.6466    9.1258    0.9239 H   0  0  0  0  0
    9.4823    6.7552    1.5976 H   0  0  0  0  0
    6.2446    7.8116   -2.8743 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>
CHEMBL132019

>  <PubChem CID>
44355204

>  <Formula>
C16H25NO

>  <Molecular Weight>
247.382000

>  <IUPAC Name>
3-[(1S,2S)-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-/m1/s1

>  <InChI Key>
QNBSKBSCVXNBIF-GDBMZVCRSA-N

