
 CHEMBL3701909

 36 38  0  0  0  0  0  0  0  0999 V2000
   -3.7523   -0.9294   -1.1368 C   0  0  0  0  0
   -2.9211   -2.1026   -0.5990 C   0  0  0  0  0
   -1.5121   -1.8436   -0.6812 O   0  0  0  0  0
   -1.1373   -0.6306    0.0102 C   0  0  0  0  0
   -1.9900    0.5579   -0.5190 C   0  0  0  0  0
   -3.4508    0.3339   -0.4400 N   0  0  0  0  0
   -1.0883   -0.8632    1.5156 C   0  0  0  0  0
   -0.4462   -2.0118    2.0071 C   0  0  0  0  0
   -0.3423   -2.2610    3.3834 C   0  0  0  0  0
   -0.8724   -1.3716    4.3170 C   0  0  0  0  0
   -1.5033   -0.2204    3.8247 C   0  0  0  0  0
   -1.6096    0.0349    2.4515 C   0  0  0  0  0
   -0.7499   -1.5082    5.7045 N   0  0  0  0  0
    0.0483   -2.2420    6.5737 C   0  0  0  0  0
   -0.4023   -2.2800    7.8491 N   0  0  0  0  0
    0.3352   -2.9471    8.7705 C   0  0  0  0  0
    1.5233   -3.5904    8.4816 C   0  0  0  0  0
    1.9903   -3.5390    7.1782 C   0  0  0  0  0
    1.2483   -2.8477    6.2165 C   0  0  0  0  0
    2.4908   -4.4928    9.8218 Br  0  0  0  0  0
   -3.5554   -0.7958   -2.2070 H   0  0  0  0  0
   -4.8188   -1.1515   -1.0284 H   0  0  0  0  0
   -3.1222   -2.9976   -1.1969 H   0  0  0  0  0
   -3.1922   -2.3364    0.4371 H   0  0  0  0  0
   -0.1008   -0.4265   -0.2905 H   0  0  0  0  0
   -1.7368    1.4884    0.0005 H   0  0  0  0  0
   -1.7404    0.7227   -1.5756 H   0  0  0  0  0
   -3.7037    0.2158    0.5418 H   0  0  0  0  0
   -0.0233   -2.7340    1.3087 H   0  0  0  0  0
    0.1274   -3.1876    3.6955 H   0  0  0  0  0
   -1.9093    0.5116    4.5204 H   0  0  0  0  0
   -2.0977    0.9565    2.1483 H   0  0  0  0  0
   -1.5152   -1.1088    6.2373 H   0  0  0  0  0
   -0.0775   -2.9383    9.7751 H   0  0  0  0  0
    2.9268   -4.0126    6.8993 H   0  0  0  0  0
    1.6440   -2.7643    5.2122 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  2  3  1  0  0  0
  2 23  1  0  0  0
  2 24  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  4 25  1  0  0  0
  5  6  1  0  0  0
  5 26  1  0  0  0
  5 27  1  0  0  0
  6 28  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 29  1  0  0  0
  9 10  2  0  0  0
  9 30  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 11 31  1  0  0  0
 12 32  1  0  0  0
 13 14  1  0  0  0
 13 33  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 16 34  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  2  0  0  0
 18 35  1  0  0  0
 19 36  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3701909

>  <PubChem CID>
68325517

>  <Formula>
C15H16BrN3O

>  <Molecular Weight>
334.217000

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

>  <XlogP>
2.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1COC(CN1)C2=CC=C(C=C2)NC3=NC=C(C=C3)Br

>  <Isomeric SMILES>
C1CO[C@H](CN1)C2=CC=C(C=C2)NC3=NC=C(C=C3)Br

>  <InChI Std. ID>
InChI=1S/C15H16BrN3O/c16-12-3-6-15(18-9-12)19-13-4-1-11(2-5-13)14-10-17-7-8-20-14/h1-6,9,14,17H,7-8,10H2,(H,18,19)/t14-/m1/s1

>  <InChI Key>
AQHSBQXKHQIYAO-CQSZACIVSA-N

