
 CHEMBL78487

 63 64  0  0  0  0  0  0  0  0999 V2000
    7.0104    2.1010   -5.9680 C   0  0  0  0  0
    6.1745    1.6611   -4.7760 C   0  0  0  0  0
    6.2909    2.6504   -3.6169 C   0  0  0  0  0
    5.4585    2.2034   -2.4119 C   0  0  0  0  0
    5.5591    3.1933   -1.2792 C   0  0  0  0  0
    4.6479    4.2489   -1.1695 C   0  0  0  0  0
    4.7997    5.1878   -0.1457 C   0  0  0  0  0
    5.7995    5.0974    0.7672 N   0  0  0  0  0
    6.6601    4.0628    0.6529 C   0  0  0  0  0
    6.5872    3.1032   -0.3420 C   0  0  0  0  0
    3.8340    6.3626    0.0114 C   0  0  0  0  0
    3.7442    7.1900   -1.2907 C   0  0  0  0  0
    2.8936    8.4800   -1.1913 C   0  0  0  0  0
    3.4495    9.5187   -0.2036 C   0  0  0  0  0
    4.7399   10.1732   -0.6915 C   0  0  0  0  0
    4.5647   10.7937   -2.0742 C   0  0  0  0  0
    4.0108    9.7942   -3.0849 C   0  0  0  0  0
    2.7306    9.1288   -2.5806 C   0  0  0  0  0
    2.5149    5.8923    0.4291 N   0  0  0  0  0
    2.1309    5.5052    1.6781 C   0  0  0  0  0
    1.0752    4.8808    1.7993 O   0  0  0  0  0
    2.9370    5.9233    2.8890 C   0  0  0  0  0
    2.4568    7.2772    3.4046 C   0  0  0  0  0
    3.2695    7.7371    4.6162 C   0  0  0  0  0
    2.7363    9.0575    5.1710 C   0  0  0  0  0
    3.5355    9.4880    6.3122 N   0  0  0  0  0
    6.9098    1.3829   -6.7878 H   0  0  0  0  0
    8.0702    2.1657   -5.7013 H   0  0  0  0  0
    6.6878    3.0812   -6.3334 H   0  0  0  0  0
    6.5044    0.6670   -4.4528 H   0  0  0  0  0
    5.1266    1.5716   -5.0852 H   0  0  0  0  0
    5.9619    3.6432   -3.9496 H   0  0  0  0  0
    7.3442    2.7498   -3.3250 H   0  0  0  0  0
    5.7917    1.2170   -2.0655 H   0  0  0  0  0
    4.4068    2.0839   -2.7016 H   0  0  0  0  0
    3.8332    4.3351   -1.8816 H   0  0  0  0  0
    7.4417    4.0262    1.4065 H   0  0  0  0  0
    7.3210    2.3052   -0.3824 H   0  0  0  0  0
    4.2336    7.0045    0.8017 H   0  0  0  0  0
    3.3083    6.5689   -2.0846 H   0  0  0  0  0
    4.7602    7.4345   -1.6235 H   0  0  0  0  0
    1.8910    8.1928   -0.8487 H   0  0  0  0  0
    3.6131    9.0800    0.7842 H   0  0  0  0  0
    2.6936   10.3026   -0.0613 H   0  0  0  0  0
    5.0458   10.9494    0.0195 H   0  0  0  0  0
    5.5492    9.4346   -0.7164 H   0  0  0  0  0
    3.8820   11.6494   -2.0019 H   0  0  0  0  0
    5.5257   11.1837   -2.4282 H   0  0  0  0  0
    3.8065   10.3083   -4.0310 H   0  0  0  0  0
    4.7688    9.0328   -3.3017 H   0  0  0  0  0
    1.9396    9.8880   -2.5239 H   0  0  0  0  0
    2.3914    8.3848   -3.3111 H   0  0  0  0  0
    1.9139    5.4988   -0.2834 H   0  0  0  0  0
    4.0056    5.9432    2.6668 H   0  0  0  0  0
    2.8034    5.1533    3.6586 H   0  0  0  0  0
    1.3961    7.2063    3.6767 H   0  0  0  0  0
    2.5221    8.0281    2.6093 H   0  0  0  0  0
    4.3215    7.8529    4.3258 H   0  0  0  0  0
    3.2325    6.9659    5.3960 H   0  0  0  0  0
    1.6925    8.9427    5.4832 H   0  0  0  0  0
    2.7704    9.8332    4.3986 H   0  0  0  0  0
    3.4921    8.7827    7.0470 H   0  0  0  0  0
    3.1301   10.3354    6.7078 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  2 31  1  0  0  0
  3  4  1  0  0  0
  3 32  1  0  0  0
  3 33  1  0  0  0
  4  5  1  0  0  0
  4 34  1  0  0  0
  4 35  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 36  1  0  0  0
  7  8  2  0  0  0
  7 11  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 37  1  0  0  0
 10 38  1  0  0  0
 11 19  1  0  0  0
 11 12  1  0  0  0
 11 39  1  0  0  0
 12 13  1  0  0  0
 12 40  1  0  0  0
 12 41  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 42  1  0  0  0
 14 15  1  0  0  0
 14 43  1  0  0  0
 14 44  1  0  0  0
 15 16  1  0  0  0
 15 45  1  0  0  0
 15 46  1  0  0  0
 16 17  1  0  0  0
 16 47  1  0  0  0
 16 48  1  0  0  0
 17 18  1  0  0  0
 17 49  1  0  0  0
 17 50  1  0  0  0
 18 51  1  0  0  0
 18 52  1  0  0  0
 19 20  1  0  0  0
 19 53  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 23  1  0  0  0
 22 54  1  0  0  0
 22 55  1  0  0  0
 23 24  1  0  0  0
 23 56  1  0  0  0
 23 57  1  0  0  0
 24 25  1  0  0  0
 24 58  1  0  0  0
 24 59  1  0  0  0
 25 26  1  0  0  0
 25 60  1  0  0  0
 25 61  1  0  0  0
 26 62  1  0  0  0
 26 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL78487

>  <PubChem CID>
44317458

>  <Formula>
C22H37N3O

>  <Molecular Weight>
359.558000

>  <IUPAC Name>
5-amino-N-[(1S)-1-(4-butylpyridin-2-yl)-2-cyclohexylethyl]pentanamide

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCCCC1=CC(=NC=C1)C(CC2CCCCC2)NC(=O)CCCCN

>  <Isomeric SMILES>
CCCCC1=CC(=NC=C1)[C@H](CC2CCCCC2)NC(=O)CCCCN

>  <InChI Std. ID>
InChI=1S/C22H37N3O/c1-2-3-9-19-13-15-24-20(16-19)21(17-18-10-5-4-6-11-18)25-22(26)12-7-8-14-23/h13,15-16,18,21H,2-12,14,17,23H2,1H3,(H,25,26)/t21-/m0/s1

>  <InChI Key>
AAKQJTJLPOJEEF-NRFANRHFSA-N

