
 CHEMBL3264446

 51 53  0  0  0  0  0  0  0  0999 V2000
    4.6298    6.3304    0.1109 C   0  0  0  0  0
    5.4143    5.1358    0.0156 O   0  0  0  0  0
    4.7372    3.9806   -0.2073 C   0  0  0  0  0
    3.5340    3.8681   -0.3530 O   0  0  0  0  0
    5.7252    2.8780   -0.2748 C   0  0  0  0  0
    6.7330    2.8556    0.7100 C   0  0  0  0  0
    7.6283    1.8020    0.7482 C   0  0  0  0  0
    7.4963    0.8072   -0.1956 C   0  0  0  0  0
    6.5352    0.8067   -1.1502 N   0  0  0  0  0
    5.6341    1.8244   -1.2025 C   0  0  0  0  0
    4.6574    1.7137   -2.1747 N   0  0  0  0  0
    4.3361    2.8257   -3.0680 C   0  0  0  0  0
    4.8153    2.5442   -4.4910 C   0  0  0  0  0
    4.3213    1.1996   -5.0320 C   0  0  0  0  0
    4.7611    0.0753   -4.0541 C   0  0  0  0  0
    4.2857    0.3642   -2.6220 C   0  0  0  0  0
    4.2170   -1.1730   -4.5131 O   0  0  0  0  0
    2.8577    1.0842   -5.2552 N   0  0  0  0  0
    2.2491    2.0499   -6.1829 C   0  0  0  0  0
    2.8212    2.0086   -7.6090 C   0  0  0  0  0
    2.5264    0.6913   -8.3255 C   0  0  0  0  0
    1.0308    0.3850   -8.3438 C   0  0  0  0  0
    0.4198    0.4328   -6.9466 C   0  0  0  0  0
    0.7357    1.7541   -6.2409 C   0  0  0  0  0
    8.9698    1.7217    2.0679 Br  0  0  0  0  0
    4.9617    6.8824    0.9947 H   0  0  0  0  0
    3.5555    6.1450    0.2028 H   0  0  0  0  0
    4.8212    6.9426   -0.7743 H   0  0  0  0  0
    6.7897    3.6457    1.4541 H   0  0  0  0  0
    8.1615   -0.0509   -0.2191 H   0  0  0  0  0
    4.7967    3.7676   -2.7520 H   0  0  0  0  0
    3.2516    2.9842   -3.0621 H   0  0  0  0  0
    4.5205    3.3673   -5.1512 H   0  0  0  0  0
    5.9139    2.5354   -4.4960 H   0  0  0  0  0
    4.8148    0.9931   -5.9888 H   0  0  0  0  0
    5.8535   -0.0171   -4.0692 H   0  0  0  0  0
    3.1926    0.2781   -2.5701 H   0  0  0  0  0
    4.6334   -0.4307   -1.9496 H   0  0  0  0  0
    3.4080   -0.9240   -5.0078 H   0  0  0  0  0
    2.3713    1.1630   -4.3593 H   0  0  0  0  0
    2.3696    3.0613   -5.7779 H   0  0  0  0  0
    3.8994    2.2002   -7.6102 H   0  0  0  0  0
    2.3739    2.8285   -8.1869 H   0  0  0  0  0
    2.8989    0.7450   -9.3552 H   0  0  0  0  0
    3.0648   -0.1291   -7.8364 H   0  0  0  0  0
    0.5202    1.1141   -8.9853 H   0  0  0  0  0
    0.8612   -0.6022   -8.7885 H   0  0  0  0  0
   -0.6666    0.3056   -7.0171 H   0  0  0  0  0
    0.7964   -0.4091   -6.3530 H   0  0  0  0  0
    0.2327    2.5713   -6.7746 H   0  0  0  0  0
    0.3065    1.7400   -5.2309 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5 10  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  6 29  1  0  0  0
  7  8  2  0  0  0
  7 25  1  0  0  0
  8  9  1  0  0  0
  8 30  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 11 16  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 31  1  0  0  0
 12 32  1  0  0  0
 13 14  1  0  0  0
 13 33  1  0  0  0
 13 34  1  0  0  0
 14 15  1  0  0  0
 14 18  1  0  0  0
 14 35  1  0  0  0
 15 16  1  0  0  0
 15 17  1  0  0  0
 15 36  1  0  0  0
 16 37  1  0  0  0
 16 38  1  0  0  0
 17 39  1  0  0  0
 18 19  1  0  0  0
 18 40  1  0  0  0
 19 24  1  0  0  0
 19 20  1  0  0  0
 19 41  1  0  0  0
 20 21  1  0  0  0
 20 42  1  0  0  0
 20 43  1  0  0  0
 21 22  1  0  0  0
 21 44  1  0  0  0
 21 45  1  0  0  0
 22 23  1  0  0  0
 22 46  1  0  0  0
 22 47  1  0  0  0
 23 24  1  0  0  0
 23 48  1  0  0  0
 23 49  1  0  0  0
 24 50  1  0  0  0
 24 51  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3264446

>  <PubChem CID>
73295685

>  <Formula>
C18H26BrN3O3

>  <Molecular Weight>
412.328000

>  <IUPAC Name>
methyl 5-bromo-2-[(3R,4R)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]pyridine-3-carboxylate

>  <XlogP>
2.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
COC(=O)C1=CC(=CN=C1N2CCC(C(C2)O)NC3CCCCC3)Br

>  <Isomeric SMILES>
COC(=O)C1=CC(=CN=C1N2CC[C@H]([C@@H](C2)O)NC3CCCCC3)Br

>  <InChI Std. ID>
InChI=1S/C18H26BrN3O3/c1-25-18(24)14-9-12(19)10-20-17(14)22-8-7-15(16(23)11-22)21-13-5-3-2-4-6-13/h9-10,13,15-16,21,23H,2-8,11H2,1H3/t15-,16-/m1/s1

>  <InChI Key>
AJYHHWYDOWTOKZ-HZPDHXFCSA-N

