
 CHEMBL3228815

 42 42  0  0  0  0  0  0  0  0999 V2000
   -0.6789    0.2417    0.2374 C   0  0  0  0  0
    0.7690    0.4510   -0.1301 C   0  0  0  0  0
    1.1504    1.6585   -0.7306 C   0  0  0  0  0
    2.4886    1.8755   -1.0717 C   0  0  0  0  0
    3.4148    0.9166   -0.8159 N   0  0  0  0  0
    3.0988   -0.2796   -0.2466 C   0  0  0  0  0
    1.7527   -0.5392    0.1153 C   0  0  0  0  0
    1.4365   -1.7678    0.7118 C   0  0  0  0  0
    2.4328   -2.7057    0.9422 C   0  0  0  0  0
    3.7517   -2.4294    0.5828 C   0  0  0  0  0
    4.6069   -3.2720    0.8009 O   0  0  0  0  0
    4.0820   -1.2193   -0.0147 N   0  0  0  0  0
    5.4943   -0.9247   -0.3679 C   0  0  0  0  0
    5.7063   -0.8312   -1.9050 C   0  0  0  0  0
    7.1073   -0.5308   -2.3423 N   0  0  0  0  0
    7.5842    0.7591   -1.7878 C   0  0  0  0  0
    8.0443   -1.6121   -1.9527 C   0  0  0  0  0
    7.1132   -0.4269   -3.8221 C   0  0  0  0  0
    2.9205    3.1503   -1.7247 C   0  0  0  0  0
    1.3940   -0.7084   -3.9270 I   0  0  0  0  0
   -1.3036    1.1213   -0.0266 H   0  0  0  0  0
   -0.7680    0.0784    1.3322 H   0  0  0  0  0
   -1.0829   -0.6391   -0.3042 H   0  0  0  0  0
    0.4118    2.4249   -0.9320 H   0  0  0  0  0
    0.4239   -2.0094    1.0052 H   0  0  0  0  0
    2.1799   -3.6517    1.4064 H   0  0  0  0  0
    6.1623   -1.7174    0.0168 H   0  0  0  0  0
    5.7856    0.0145    0.1439 H   0  0  0  0  0
    5.0317   -0.0554   -2.3201 H   0  0  0  0  0
    5.3758   -1.7996   -2.3456 H   0  0  0  0  0
    6.8815    1.5860   -2.0357 H   0  0  0  0  0
    8.5856    1.0247   -2.1957 H   0  0  0  0  0
    7.7016    0.7157   -0.6846 H   0  0  0  0  0
    7.6967   -2.5985   -2.3328 H   0  0  0  0  0
    8.1643   -1.6803   -0.8516 H   0  0  0  0  0
    9.0618   -1.4263   -2.3647 H   0  0  0  0  0
    6.7708   -1.3755   -4.2937 H   0  0  0  0  0
    8.1340   -0.2070   -4.2097 H   0  0  0  0  0
    6.4421    0.3904   -4.1714 H   0  0  0  0  0
    2.0664    3.8436   -1.8802 H   0  0  0  0  0
    3.3719    2.9210   -2.7132 H   0  0  0  0  0
    3.6773    3.6552   -1.0892 H   0  0  0  0  0
  1  2  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 24  1  0  0  0
  4  5  2  0  0  0
  4 19  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6 12  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 25  1  0  0  0
  9 10  1  0  0  0
  9 26  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 27  1  0  0  0
 13 28  1  0  0  0
 14 15  1  0  0  0
 14 29  1  0  0  0
 14 30  1  0  0  0
 15 18  1  0  0  0
 15 17  1  0  0  0
 15 16  1  0  0  0
 16 31  1  0  0  0
 16 32  1  0  0  0
 16 33  1  0  0  0
 17 34  1  0  0  0
 17 35  1  0  0  0
 17 36  1  0  0  0
 18 37  1  0  0  0
 18 38  1  0  0  0
 18 39  1  0  0  0
 19 40  1  0  0  0
 19 41  1  0  0  0
 19 42  1  0  0  0
M  CHG  2  15   1  20  -1
M  END

>  <Chemical Name>
CHEMBL3228815

>  <PubChem CID>
90668679

>  <Formula>
C15H22IN3O

>  <Molecular Weight>
387.265000

>  <IUPAC Name>
2-(5,7-dimethyl-2-oxo-1,8-naphthyridin-1-yl)ethyl-trimethylazanium;iodide

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=CC(=NC2=C1C=CC(=O)N2CC[N+](C)(C)C)C.[I-]

>  <Isomeric SMILES>
CC1=CC(=NC2=C1C=CC(=O)N2CC[N+](C)(C)C)C.[I-]

>  <InChI Std. ID>
InChI=1S/C15H22N3O.HI/c1-11-10-12(2)16-15-13(11)6-7-14(19)17(15)8-9-18(3,4)5;/h6-7,10H,8-9H2,1-5H3;1H/q+1;/p-1

>  <InChI Key>
JIDGDMLQTCWXRU-UHFFFAOYSA-M

