
 MLS004801940

 48 50  0  0  0  0  0  0  0  0999 V2000
    9.6292    3.4394   -1.1092 C   0  0  0  0  0
    8.4254    2.8641   -0.5971 O   0  0  0  0  0
    7.2930    3.1706   -1.2862 C   0  0  0  0  0
    7.2202    3.8859   -2.2681 O   0  0  0  0  0
    6.1571    2.5484   -0.5730 C   0  0  0  0  0
    6.0761    2.7437    0.8193 C   0  0  0  0  0
    5.0736    2.1130    1.5354 C   0  0  0  0  0
    4.1798    1.3214    0.8461 C   0  0  0  0  0
    4.2186    1.1357   -0.4957 N   0  0  0  0  0
    5.1989    1.7459   -1.2162 C   0  0  0  0  0
    5.2346    1.5051   -2.6042 N   0  0  0  0  0
    4.6095    2.6141   -3.3504 C   0  0  0  0  0
    4.8998    2.4195   -4.8367 C   0  0  0  0  0
    4.3544    1.0793   -5.3579 C   0  0  0  0  0
    4.8845   -0.0592   -4.4634 C   0  0  0  0  0
    4.6565    0.1967   -2.9716 C   0  0  0  0  0
    2.8830    0.9928   -5.4430 N   0  0  0  0  0
    2.2164    2.0029   -6.2853 C   0  0  0  0  0
    2.6554    1.9930   -7.7571 C   0  0  0  0  0
    2.1523    0.7521   -8.4822 C   0  0  0  0  0
    0.7286    0.6690   -8.3972 O   0  0  0  0  0
    0.2879    0.5433   -7.0448 C   0  0  0  0  0
    0.6968    1.7656   -6.2308 C   0  0  0  0  0
    4.9517    2.3171    3.4046 Br  0  0  0  0  0
    9.7846    4.4206   -0.6494 H   0  0  0  0  0
    9.6234    3.5253   -2.1989 H   0  0  0  0  0
   10.4585    2.7857   -0.8230 H   0  0  0  0  0
    6.8069    3.3677    1.3258 H   0  0  0  0  0
    3.3805    0.7885    1.3543 H   0  0  0  0  0
    4.9972    3.5899   -3.0449 H   0  0  0  0  0
    3.5265    2.6404   -3.1686 H   0  0  0  0  0
    4.5095    3.2652   -5.4120 H   0  0  0  0  0
    5.9876    2.4327   -4.9893 H   0  0  0  0  0
    4.7624    0.8996   -6.3588 H   0  0  0  0  0
    4.4322   -1.0178   -4.7483 H   0  0  0  0  0
    5.9656   -0.1651   -4.6403 H   0  0  0  0  0
    3.5821    0.1565   -2.7506 H   0  0  0  0  0
    5.1455   -0.6044   -2.4058 H   0  0  0  0  0
    2.4806    1.0277   -4.5059 H   0  0  0  0  0
    2.4017    2.9962   -5.8615 H   0  0  0  0  0
    3.7399    2.0888   -7.8657 H   0  0  0  0  0
    2.2195    2.8769   -8.2422 H   0  0  0  0  0
    2.4142    0.8140   -9.5435 H   0  0  0  0  0
    2.6007   -0.1661   -8.0860 H   0  0  0  0  0
   -0.8036    0.4603   -7.0604 H   0  0  0  0  0
    0.6806   -0.3855   -6.6151 H   0  0  0  0  0
    0.1998    2.6489   -6.6535 H   0  0  0  0  0
    0.3457    1.6695   -5.1967 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  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 28  1  0  0  0
  7  8  2  0  0  0
  7 24  1  0  0  0
  8  9  1  0  0  0
  8 29  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 30  1  0  0  0
 12 31  1  0  0  0
 13 14  1  0  0  0
 13 32  1  0  0  0
 13 33  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 14 34  1  0  0  0
 15 16  1  0  0  0
 15 35  1  0  0  0
 15 36  1  0  0  0
 16 37  1  0  0  0
 16 38  1  0  0  0
 17 18  1  0  0  0
 17 39  1  0  0  0
 18 23  1  0  0  0
 18 19  1  0  0  0
 18 40  1  0  0  0
 19 20  1  0  0  0
 19 41  1  0  0  0
 19 42  1  0  0  0
 20 21  1  0  0  0
 20 43  1  0  0  0
 20 44  1  0  0  0
 21 22  1  0  0  0
 22 23  1  0  0  0
 22 45  1  0  0  0
 22 46  1  0  0  0
 23 47  1  0  0  0
 23 48  1  0  0  0
M  END

>  <Chemical Name>
MLS004801940

>  <PubChem CID>
60156238

>  <Formula>
C17H24BrN3O3

>  <Molecular Weight>
398.301000

>  <IUPAC Name>
methyl 5-bromo-2-[4-(oxan-4-ylamino)piperidin-1-yl]pyridine-3-carboxylate

>  <XlogP>
2.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
COC(=O)C1=CC(=CN=C1N2CCC(CC2)NC3CCOCC3)Br

>  <Isomeric SMILES>
COC(=O)C1=CC(=CN=C1N2CCC(CC2)NC3CCOCC3)Br

>  <InChI Std. ID>
InChI=1S/C17H24BrN3O3/c1-23-17(22)15-10-12(18)11-19-16(15)21-6-2-13(3-7-21)20-14-4-8-24-9-5-14/h10-11,13-14,20H,2-9H2,1H3

>  <InChI Key>
AEJRXZAXGRDVEN-UHFFFAOYSA-N

