
 CHEMBL2069548

 41 43  0  0  0  0  0  0  0  0999 V2000
    0.8032   -0.5394   -0.4079 C   0  0  0  0  0
    2.2703   -0.2997   -0.2180 C   0  0  0  0  0
    2.7597    0.9874   -0.1204 C   0  0  0  0  0
    4.1197    1.1337    0.0688 C   0  0  0  0  0
    4.9319    0.0718    0.1667 N   0  0  0  0  0
    4.3806   -1.1496    0.0520 C   0  0  0  0  0
    3.0703   -1.3794   -0.1411 N   0  0  0  0  0
    5.2820   -2.3150    0.1344 C   0  0  0  0  0
    4.7938   -3.6318    0.0410 C   0  0  0  0  0
    5.6536   -4.7292    0.1147 C   0  0  0  0  0
    7.0212   -4.5545    0.2828 C   0  0  0  0  0
    7.5212   -3.2624    0.3780 C   0  0  0  0  0
    6.6709   -2.1581    0.3059 C   0  0  0  0  0
    8.8347   -3.0456    0.5414 F   0  0  0  0  0
    8.1788   -6.0448    0.3799 Br  0  0  0  0  0
    5.1272   -5.9591    0.0186 F   0  0  0  0  0
    4.6358    2.4381    0.2039 N   0  0  0  0  0
    6.0844    2.4875    0.4106 C   0  0  0  0  0
    6.5370    3.9404    0.5962 C   0  0  0  0  0
    8.0144    4.0316    0.8808 C   0  0  0  0  0
    8.9360    4.1234   -0.1688 C   0  0  0  0  0
   10.3018    4.1730    0.0608 N   0  0  0  0  0
   10.7529    4.1268    1.3671 C   0  0  0  0  0
    9.8669    4.0325    2.4379 C   0  0  0  0  0
    8.4976    3.9833    2.1913 C   0  0  0  0  0
   11.1170    4.2550   -0.9073 O   0  0  0  0  0
    0.5872   -1.6114   -0.4615 H   0  0  0  0  0
    0.4607   -0.0758   -1.3381 H   0  0  0  0  0
    0.2399   -0.1207    0.4320 H   0  0  0  0  0
    2.1029    1.8463   -0.1702 H   0  0  0  0  0
    3.7299   -3.8201   -0.0918 H   0  0  0  0  0
    7.1113   -1.1661    0.3845 H   0  0  0  0  0
    4.3377    2.9926   -0.5951 H   0  0  0  0  0
    6.6085    2.0472   -0.4481 H   0  0  0  0  0
    6.3559    1.9133    1.3067 H   0  0  0  0  0
    5.9759    4.4107    1.4142 H   0  0  0  0  0
    6.2984    4.5274   -0.3003 H   0  0  0  0  0
    8.6863    4.1581   -1.2188 H   0  0  0  0  0
   11.8277    4.1669    1.4515 H   0  0  0  0  0
   10.2458    3.9939    3.4556 H   0  0  0  0  0
    7.8078    3.9022    3.0308 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 30  1  0  0  0
  4  5  2  0  0  0
  4 17  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  8 13  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 31  1  0  0  0
 10 11  2  0  0  0
 10 16  1  0  0  0
 11 12  1  0  0  0
 11 15  1  0  0  0
 12 13  2  0  0  0
 12 14  1  0  0  0
 13 32  1  0  0  0
 17 18  1  0  0  0
 17 33  1  0  0  0
 18 19  1  0  0  0
 18 34  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  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 38  1  0  0  0
 22 23  2  0  0  0
 22 26  1  0  0  0
 23 24  1  0  0  0
 23 39  1  0  0  0
 24 25  2  0  0  0
 24 40  1  0  0  0
 25 41  1  0  0  0
M  CHG  2  22   1  26  -1
M  END

>  <Chemical Name>
CHEMBL2069548

>  <PubChem CID>
66553972

>  <Formula>
C18H15BrF2N4O

>  <Molecular Weight>
421.246000

>  <IUPAC Name>
2-(4-bromo-3,5-difluorophenyl)-6-methyl-N-[2-(1-oxidopyridin-1-ium-3-yl)ethyl]pyrimidin-4-amine

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=CC(=NC(=N1)C2=CC(=C(C(=C2)F)Br)F)NCCC3=C[N+](=CC=C3)[O-]

>  <Isomeric SMILES>
CC1=CC(=NC(=N1)C2=CC(=C(C(=C2)F)Br)F)NCCC3=C[N+](=CC=C3)[O-]

>  <InChI Std. ID>
InChI=1S/C18H15BrF2N4O/c1-11-7-16(22-5-4-12-3-2-6-25(26)10-12)24-18(23-11)13-8-14(20)17(19)15(21)9-13/h2-3,6-10H,4-5H2,1H3,(H,22,23,24)

>  <InChI Key>
ATXOYMHOFWTUIB-UHFFFAOYSA-N

