
 AC-42

 53 54  0  0  0  0  0  0  0  0999 V2000
    0.9418    0.0165   -1.6278 C   0  0  0  0  0
    1.7803    0.9510   -0.7702 C   0  0  0  0  0
    3.2567    0.5544   -0.7864 C   0  0  0  0  0
    4.1437    1.4774    0.0594 C   0  0  0  0  0
    4.1578    2.9575   -0.3714 C   0  0  0  0  0
    4.5722    3.1278   -1.8397 C   0  0  0  0  0
    4.7392    4.6004   -2.2094 C   0  0  0  0  0
    5.6833    5.3274   -1.3539 N   0  0  0  0  0
    5.2541    5.2184    0.0533 C   0  0  0  0  0
    5.0829    3.7750    0.5468 C   0  0  0  0  0
    7.0916    4.9268   -1.5155 C   0  0  0  0  0
    7.6556    5.0268   -2.9387 C   0  0  0  0  0
    7.5825    6.4310   -3.5377 C   0  0  0  0  0
    8.1402    6.4191   -4.9538 C   0  0  0  0  0
    9.2898    6.0360   -5.1665 O   0  0  0  0  0
    7.2795    6.8746   -6.0941 C   0  0  0  0  0
    5.8961    6.6247   -6.0541 C   0  0  0  0  0
    5.0685    7.0116   -7.1104 C   0  0  0  0  0
    5.6120    7.6359   -8.2266 C   0  0  0  0  0
    6.9829    7.8813   -8.2858 C   0  0  0  0  0
    7.8327    7.5129   -7.2286 C   0  0  0  0  0
    9.2983    7.8342   -7.3478 C   0  0  0  0  0
   -0.1180    0.2766   -1.5432 H   0  0  0  0  0
    1.0640   -1.0252   -1.3159 H   0  0  0  0  0
    1.2263    0.0969   -2.6820 H   0  0  0  0  0
    1.4065    0.9322    0.2598 H   0  0  0  0  0
    1.6484    1.9705   -1.1465 H   0  0  0  0  0
    3.6257    0.5192   -1.8179 H   0  0  0  0  0
    3.3558   -0.4663   -0.3952 H   0  0  0  0  0
    5.1681    1.0833    0.0268 H   0  0  0  0  0
    3.8233    1.4120    1.1070 H   0  0  0  0  0
    3.1470    3.3683   -0.2524 H   0  0  0  0  0
    3.8084    2.6975   -2.4974 H   0  0  0  0  0
    5.5020    2.5810   -2.0377 H   0  0  0  0  0
    5.0149    4.6864   -3.2649 H   0  0  0  0  0
    3.7609    5.0953   -2.1404 H   0  0  0  0  0
    5.9554    5.7516    0.7070 H   0  0  0  0  0
    4.2968    5.7451    0.1647 H   0  0  0  0  0
    6.0626    3.2889    0.6267 H   0  0  0  0  0
    4.6660    3.7921    1.5616 H   0  0  0  0  0
    7.2562    3.9010   -1.1654 H   0  0  0  0  0
    7.7076    5.5714   -0.8736 H   0  0  0  0  0
    7.1595    4.3055   -3.5992 H   0  0  0  0  0
    8.7065    4.7092   -2.9034 H   0  0  0  0  0
    8.1969    7.1249   -2.9526 H   0  0  0  0  0
    6.5654    6.8265   -3.5082 H   0  0  0  0  0
    5.4407    6.1087   -5.2150 H   0  0  0  0  0
    4.0001    6.8155   -7.0650 H   0  0  0  0  0
    4.9714    7.9293   -9.0551 H   0  0  0  0  0
    7.3889    8.3672   -9.1723 H   0  0  0  0  0
    9.6163    8.4754   -6.5201 H   0  0  0  0  0
    9.5116    8.3781   -8.2762 H   0  0  0  0  0
    9.8996    6.9216   -7.3732 H   0  0  0  0  0
  1  2  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  2  3  1  0  0  0
  2 26  1  0  0  0
  2 27  1  0  0  0
  3  4  1  0  0  0
  3 28  1  0  0  0
  3 29  1  0  0  0
  4  5  1  0  0  0
  4 30  1  0  0  0
  4 31  1  0  0  0
  5 10  1  0  0  0
  5  6  1  0  0  0
  5 32  1  0  0  0
  6  7  1  0  0  0
  6 33  1  0  0  0
  6 34  1  0  0  0
  7  8  1  0  0  0
  7 35  1  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  1  0  0  0
  9 37  1  0  0  0
  9 38  1  0  0  0
 10 39  1  0  0  0
 10 40  1  0  0  0
 11 12  1  0  0  0
 11 41  1  0  0  0
 11 42  1  0  0  0
 12 13  1  0  0  0
 12 43  1  0  0  0
 12 44  1  0  0  0
 13 14  1  0  0  0
 13 45  1  0  0  0
 13 46  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 47  1  0  0  0
 18 19  2  0  0  0
 18 48  1  0  0  0
 19 20  1  0  0  0
 19 49  1  0  0  0
 20 21  2  0  0  0
 20 50  1  0  0  0
 21 22  1  0  0  0
 22 51  1  0  0  0
 22 52  1  0  0  0
 22 53  1  0  0  0
M  END

>  <Chemical Name>
AC-42

>  <PubChem CID>
9948320

>  <Formula>
C20H31NO

>  <Molecular Weight>
301.474000

>  <IUPAC Name>
4-(4-butylpiperidin-1-yl)-1-(2-methylphenyl)butan-1-one

>  <XlogP>
5.2

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CCCCC1CCN(CC1)CCCC(=O)C2=CC=CC=C2C

>  <Isomeric SMILES>
CCCCC1CCN(CC1)CCCC(=O)C2=CC=CC=C2C

>  <InChI Std. ID>
InChI=1S/C20H31NO/c1-3-4-9-18-12-15-21(16-13-18)14-7-11-20(22)19-10-6-5-8-17(19)2/h5-6,8,10,18H,3-4,7,9,11-16H2,1-2H3

>  <InChI Key>
ANTKBACNWQHQJE-UHFFFAOYSA-N

