
 CHEMBL3701963

 39 41  0  0  0  0  0  0  0  0999 V2000
    6.8893    5.3156   -2.0855 C   0  0  0  0  0
    6.7506    3.8477   -1.8273 C   0  0  0  0  0
    6.2649    3.3970   -0.6068 C   0  0  0  0  0
    6.1161    2.0946   -0.2734 N   0  0  0  0  0
    6.4783    1.1675   -1.1797 C   0  0  0  0  0
    6.9638    1.5151   -2.4327 C   0  0  0  0  0
    7.1058    2.8643   -2.7501 C   0  0  0  0  0
    7.7889    3.2981   -4.4670 Br  0  0  0  0  0
    6.2777   -0.1706   -0.8154 N   0  0  0  0  0
    7.1400   -1.2655   -1.0337 C   0  0  0  0  0
    8.5278   -1.1372   -1.1314 C   0  0  0  0  0
    9.3402   -2.2677   -1.2803 C   0  0  0  0  0
    8.7881   -3.5591   -1.3194 C   0  0  0  0  0
    7.3981   -3.6813   -1.2051 C   0  0  0  0  0
    6.5894   -2.5502   -1.0510 C   0  0  0  0  0
    9.7212   -4.7529   -1.4695 C   0  0  0  0  0
    9.1181   -6.1792   -1.3211 C   0  0  0  0  0
    8.3152   -6.6171   -2.4792 N   0  0  0  0  0
    9.1121   -6.4421   -3.7033 C   0  0  0  0  0
    9.6792   -5.0211   -3.8348 C   0  0  0  0  0
   10.4747   -4.6570   -2.6979 O   0  0  0  0  0
    6.4467    5.9069   -1.2772 H   0  0  0  0  0
    6.3728    5.5994   -3.0077 H   0  0  0  0  0
    7.9467    5.5898   -2.1573 H   0  0  0  0  0
    5.9665    4.0933    0.1734 H   0  0  0  0  0
    7.2133    0.7418   -3.1515 H   0  0  0  0  0
    5.9412   -0.1583    0.1444 H   0  0  0  0  0
    9.0002   -0.1602   -1.0772 H   0  0  0  0  0
   10.4170   -2.1379   -1.3657 H   0  0  0  0  0
    6.9132   -4.6529   -1.2438 H   0  0  0  0  0
    5.5131   -2.6778   -0.9655 H   0  0  0  0  0
   10.4596   -4.6549   -0.6620 H   0  0  0  0  0
    8.5107   -6.2463   -0.4123 H   0  0  0  0  0
    9.9455   -6.8912   -1.2035 H   0  0  0  0  0
    8.0732   -7.6007   -2.3715 H   0  0  0  0  0
    9.9374   -7.1633   -3.6933 H   0  0  0  0  0
    8.4860   -6.6675   -4.5735 H   0  0  0  0  0
   10.3305   -4.9701   -4.7142 H   0  0  0  0  0
    8.8805   -4.2841   -3.9811 H   0  0  0  0  0
  1  2  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 25  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5  9  1  0  0  0
  6  7  2  0  0  0
  6 26  1  0  0  0
  7  8  1  0  0  0
  9 10  1  0  0  0
  9 27  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 28  1  0  0  0
 12 13  2  0  0  0
 12 29  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 14 15  2  0  0  0
 14 30  1  0  0  0
 15 31  1  0  0  0
 16 21  1  0  0  0
 16 17  1  0  0  0
 16 32  1  0  0  0
 17 18  1  0  0  0
 17 33  1  0  0  0
 17 34  1  0  0  0
 18 19  1  0  0  0
 18 35  1  0  0  0
 19 20  1  0  0  0
 19 36  1  0  0  0
 19 37  1  0  0  0
 20 21  1  0  0  0
 20 38  1  0  0  0
 20 39  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3701963

>  <PubChem CID>
68325720

>  <Formula>
C16H18BrN3O

>  <Molecular Weight>
348.244000

>  <IUPAC Name>
4-bromo-5-methyl-N-[4-[(2S)-morpholin-2-yl]phenyl]pyridin-2-amine

>  <XlogP>
2.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=CN=C(C=C1Br)NC2=CC=C(C=C2)C3CNCCO3

>  <Isomeric SMILES>
CC1=CN=C(C=C1Br)NC2=CC=C(C=C2)[C@H]3CNCCO3

>  <InChI Std. ID>
InChI=1S/C16H18BrN3O/c1-11-9-19-16(8-14(11)17)20-13-4-2-12(3-5-13)15-10-18-6-7-21-15/h2-5,8-9,15,18H,6-7,10H2,1H3,(H,19,20)/t15-/m1/s1

>  <InChI Key>
LBXYGWOKITZEHQ-OAHLLOKOSA-N

