
 CHEMBL1956608

 41 43  0  0  0  0  0  0  0  0999 V2000
    0.8243   -0.5095   -0.2760 C   0  0  0  0  0
    2.2939   -0.2523   -0.1413 C   0  0  0  0  0
    2.7760    1.0399   -0.1091 C   0  0  0  0  0
    4.1402    1.1953    0.0114 C   0  0  0  0  0
    4.9747    0.1494    0.0742 N   0  0  0  0  0
    4.4270   -1.0816    0.0277 C   0  0  0  0  0
    3.1057   -1.3222   -0.0686 N   0  0  0  0  0
    5.3355   -2.2483    0.0674 C   0  0  0  0  0
    4.8443   -3.5658   -0.0385 C   0  0  0  0  0
    5.6987   -4.6745   -0.0132 C   0  0  0  0  0
    7.0695   -4.4840    0.1209 C   0  0  0  0  0
    7.5909   -3.1990    0.2306 C   0  0  0  0  0
    6.7298   -2.0951    0.2030 C   0  0  0  0  0
    8.2282   -5.9768    0.1523 Br  0  0  0  0  0
    4.7555    2.4475    0.0089 N   0  0  0  0  0
    4.2431    3.4254    0.9659 C   0  0  0  0  0
    5.0654    4.7170    0.8605 C   0  0  0  0  0
    4.5683    5.7950    1.7891 C   0  0  0  0  0
    5.0798    5.9042    3.0877 C   0  0  0  0  0
    4.6401    6.8812    3.9666 N   0  0  0  0  0
    3.6656    7.7636    3.5378 C   0  0  0  0  0
    3.1277    7.6834    2.2552 C   0  0  0  0  0
    3.5795    6.6958    1.3837 C   0  0  0  0  0
    5.1178    6.9598    5.1383 O   0  0  0  0  0
    0.6173   -1.5843   -0.3013 H   0  0  0  0  0
    0.4464   -0.0685   -1.2036 H   0  0  0  0  0
    0.2857   -0.0784    0.5734 H   0  0  0  0  0
    2.1103    1.8862   -0.2028 H   0  0  0  0  0
    3.7740   -3.7386   -0.1477 H   0  0  0  0  0
    5.2807   -5.6736   -0.1011 H   0  0  0  0  0
    8.6610   -3.0404    0.3350 H   0  0  0  0  0
    7.1607   -1.0985    0.2866 H   0  0  0  0  0
    5.7466    2.2443    0.1431 H   0  0  0  0  0
    4.3024    3.0254    1.9863 H   0  0  0  0  0
    3.1915    3.6562    0.7575 H   0  0  0  0  0
    5.0461    5.0907   -0.1719 H   0  0  0  0  0
    6.1215    4.5085    1.0758 H   0  0  0  0  0
    5.8411    5.2682    3.5150 H   0  0  0  0  0
    3.3854    8.4896    4.2850 H   0  0  0  0  0
    2.3633    8.3893    1.9414 H   0  0  0  0  0
    3.1591    6.6392    0.3802 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  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 28  1  0  0  0
  4  5  2  0  0  0
  4 15  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 29  1  0  0  0
 10 11  2  0  0  0
 10 30  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 12 13  2  0  0  0
 12 31  1  0  0  0
 13 32  1  0  0  0
 15 16  1  0  0  0
 15 33  1  0  0  0
 16 17  1  0  0  0
 16 34  1  0  0  0
 16 35  1  0  0  0
 17 18  1  0  0  0
 17 36  1  0  0  0
 17 37  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 38  1  0  0  0
 20 21  2  0  0  0
 20 24  1  0  0  0
 21 22  1  0  0  0
 21 39  1  0  0  0
 22 23  2  0  0  0
 22 40  1  0  0  0
 23 41  1  0  0  0
M  CHG  2  20   1  24  -1
M  END

>  <Chemical Name>
CHEMBL1956608

>  <PubChem CID>
10200069

>  <Formula>
C18H17BrN4O

>  <Molecular Weight>
385.265000

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

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

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

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

>  <InChI Std. ID>
InChI=1S/C18H17BrN4O/c1-13-11-17(20-9-8-14-3-2-10-23(24)12-14)22-18(21-13)15-4-6-16(19)7-5-15/h2-7,10-12H,8-9H2,1H3,(H,20,21,22)

>  <InChI Key>
ANESWNKKPIMPNA-UHFFFAOYSA-N

