
 SCHEMBL16945084

 51 53  0  0  0  0  0  0  0  0999 V2000
    2.1879    4.1740   -0.1460 C   0  0  0  0  0
    3.2811    3.2588   -0.2417 O   0  0  0  0  0
    4.5099    3.8093   -0.1017 C   0  0  0  0  0
    4.7529    4.9752    0.1678 O   0  0  0  0  0
    5.5653    2.7844   -0.2190 C   0  0  0  0  0
    6.5670    2.8346    0.7647 C   0  0  0  0  0
    7.5567    1.8670    0.7740 C   0  0  0  0  0
    7.5217    0.8954   -0.2015 C   0  0  0  0  0
    6.5749    0.8403   -1.1724 N   0  0  0  0  0
    5.5916    1.7768   -1.1993 C   0  0  0  0  0
    4.6547    1.6474   -2.2097 N   0  0  0  0  0
    4.3114    2.7796   -3.0678 C   0  0  0  0  0
    4.7975    2.5630   -4.4987 C   0  0  0  0  0
    4.3474    1.2208   -5.0812 C   0  0  0  0  0
    4.8441    0.0825   -4.1489 C   0  0  0  0  0
    4.3677    0.2950   -2.7049 C   0  0  0  0  0
    4.3492   -1.1699   -4.6493 O   0  0  0  0  0
    2.8858    1.0570   -5.2841 N   0  0  0  0  0
    2.2288    2.0123   -6.1885 C   0  0  0  0  0
    2.7695    1.9951   -7.6271 C   0  0  0  0  0
    2.5022    0.6703   -8.3411 C   0  0  0  0  0
    1.0173    0.3147   -8.3276 C   0  0  0  0  0
    0.4336    0.3424   -6.9177 C   0  0  0  0  0
    0.7237    1.6715   -6.2158 C   0  0  0  0  0
    8.8935    1.8665    2.1016 Br  0  0  0  0  0
    1.3674    3.7809   -0.7538 H   0  0  0  0  0
    2.4393    5.1696   -0.5254 H   0  0  0  0  0
    1.8574    4.2339    0.8942 H   0  0  0  0  0
    6.5464    3.6132    1.5238 H   0  0  0  0  0
    8.2634    0.1031   -0.2464 H   0  0  0  0  0
    4.7445    3.7210   -2.7112 H   0  0  0  0  0
    3.2234    2.9112   -3.0612 H   0  0  0  0  0
    4.4711    3.3958   -5.1315 H   0  0  0  0  0
    5.8957    2.5928   -4.5059 H   0  0  0  0  0
    4.8343    1.0662   -6.0510 H   0  0  0  0  0
    5.9391    0.0383   -4.1740 H   0  0  0  0  0
    3.2827    0.1378   -2.6459 H   0  0  0  0  0
    4.7732   -0.4993   -2.0642 H   0  0  0  0  0
    3.5230   -0.9393   -5.1240 H   0  0  0  0  0
    2.4102    1.0987   -4.3807 H   0  0  0  0  0
    2.3290    3.0240   -5.7791 H   0  0  0  0  0
    3.8404    2.2224   -7.6516 H   0  0  0  0  0
    2.2821    2.8013   -8.1919 H   0  0  0  0  0
    2.8500    0.7384   -9.3782 H   0  0  0  0  0
    3.0779   -0.1330   -7.8662 H   0  0  0  0  0
    0.4696    1.0264   -8.9576 H   0  0  0  0  0
    0.8711   -0.6776   -8.7690 H   0  0  0  0  0
   -0.6496    0.1822   -6.9665 H   0  0  0  0  0
    0.8474   -0.4888   -6.3338 H   0  0  0  0  0
    0.1854    2.4739   -6.7368 H   0  0  0  0  0
    0.3166    1.6425   -5.1970 H   0  0  0  0  0
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  1 26  1  0  0  0
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M  END

>  <Chemical Name>
SCHEMBL16945084

>  <PubChem CID>
118264113

>  <Formula>
C18H26BrN3O3

>  <Molecular Weight>
412.328000

>  <IUPAC Name>
methyl 5-bromo-2-[(3S,4S)-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-/m0/s1

>  <InChI Key>
AJYHHWYDOWTOKZ-HOTGVXAUSA-N

