
 AC1M530P

 50 53  0  0  0  0  0  0  0  0999 V2000
    0.9545   -0.1496    0.0142 C   0  0  0  0  0
    2.4523   -0.1862   -0.1807 C   0  0  0  0  0
    3.1159    1.0476   -0.3109 C   0  0  0  0  0
    4.5005    1.1176   -0.3856 C   0  0  0  0  0
    5.2039   -0.0761   -0.3253 C   0  0  0  0  0
    4.5425   -1.3157   -0.2855 C   0  0  0  0  0
    3.1724   -1.3550   -0.1985 N   0  0  0  0  0
    2.4855   -2.6277   -0.1121 C   0  0  0  0  0
    2.7756   -3.4980    0.9432 C   0  0  0  0  0
    2.1070   -4.7241    1.0278 C   0  0  0  0  0
    1.1311   -5.0582    0.0857 C   0  0  0  0  0
    0.8508   -4.1719   -0.9619 C   0  0  0  0  0
    1.5324   -2.9590   -1.0756 C   0  0  0  0  0
    0.3891   -6.2028    0.0700 O   0  0  0  0  0
    0.5323   -7.0938    1.1719 C   0  0  0  0  0
    5.3979   -2.5577   -0.3523 C   0  0  0  0  0
    5.1568    2.4337   -0.3835 C   0  0  0  0  0
    6.3491    2.7879   -0.9078 C   0  0  0  0  0
    7.2427    2.0276   -1.6773 N   0  0  0  0  0
    8.4928    2.7101   -1.7909 C   0  0  0  0  0
    9.6422    2.2262   -2.4087 C   0  0  0  0  0
   10.8003    3.0133   -2.4144 C   0  0  0  0  0
   10.8112    4.2762   -1.8076 C   0  0  0  0  0
    9.6668    4.7682   -1.1815 C   0  0  0  0  0
    8.5260    3.9783   -1.1746 C   0  0  0  0  0
    6.9577    4.4075   -0.4463 S   0  0  0  0  0
    6.8529    1.3586   -2.9193 C   0  0  0  0  0
    0.6494    0.7932    0.4818 H   0  0  0  0  0
    0.6103   -0.9443    0.6818 H   0  0  0  0  0
    0.4469   -0.2264   -0.9517 H   0  0  0  0  0
    2.5320    1.9690   -0.3132 H   0  0  0  0  0
    6.2947   -0.0582   -0.3239 H   0  0  0  0  0
    3.5022   -3.2449    1.7093 H   0  0  0  0  0
    2.3603   -5.3982    1.8427 H   0  0  0  0  0
    0.0895   -4.4397   -1.6943 H   0  0  0  0  0
    1.3073   -2.3050   -1.9127 H   0  0  0  0  0
   -0.1917   -7.9042    1.0437 H   0  0  0  0  0
    0.3072   -6.5925    2.1193 H   0  0  0  0  0
    1.5336   -7.5361    1.1872 H   0  0  0  0  0
    6.3375   -2.3506   -0.8775 H   0  0  0  0  0
    4.9082   -3.3604   -0.9097 H   0  0  0  0  0
    5.6456   -2.8990    0.6571 H   0  0  0  0  0
    4.6145    3.1860    0.1913 H   0  0  0  0  0
    9.6696    1.2441   -2.8676 H   0  0  0  0  0
   11.7054    2.6398   -2.8891 H   0  0  0  0  0
   11.7199    4.8751   -1.8220 H   0  0  0  0  0
    9.6726    5.7463   -0.7104 H   0  0  0  0  0
    5.8117    1.0233   -2.8930 H   0  0  0  0  0
    7.4668    0.4667   -3.0868 H   0  0  0  0  0
    6.9491    2.0269   -3.7838 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 31  1  0  0  0
  4  5  2  0  0  0
  4 17  1  0  0  0
  5  6  1  0  0  0
  5 32  1  0  0  0
  6  7  2  0  0  0
  6 16  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 33  1  0  0  0
 10 11  2  0  0  0
 10 34  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 12 13  2  0  0  0
 12 35  1  0  0  0
 13 36  1  0  0  0
 14 15  1  0  0  0
 15 37  1  0  0  0
 15 38  1  0  0  0
 15 39  1  0  0  0
 16 40  1  0  0  0
 16 41  1  0  0  0
 16 42  1  0  0  0
 17 18  2  0  0  0
 17 43  1  0  0  0
 18 26  1  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 19 27  1  0  0  0
 20 25  1  0  0  0
 20 21  2  0  0  0
 21 22  1  0  0  0
 21 44  1  0  0  0
 22 23  2  0  0  0
 22 45  1  0  0  0
 23 24  1  0  0  0
 23 46  1  0  0  0
 24 25  2  0  0  0
 24 47  1  0  0  0
 25 26  1  0  0  0
 27 48  1  0  0  0
 27 49  1  0  0  0
 27 50  1  0  0  0
M  CHG  1   7   1
M  END

>  <Chemical Name>
AC1M530P

>  <PubChem CID>
2320816

>  <Formula>
C23H23N2OS+

>  <Molecular Weight>
375.510000

>  <IUPAC Name>
2-[[1-(4-methoxyphenyl)-2,6-dimethylpyridin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzothiazole

>  <XlogP>
5.9

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=CC(=CC(=[N+]1C2=CC=C(C=C2)OC)C)C=C3N(C4=CC=CC=C4S3)C

>  <Isomeric SMILES>
CC1=CC(=CC(=[N+]1C2=CC=C(C=C2)OC)C)C=C3N(C4=CC=CC=C4S3)C

>  <InChI Std. ID>
InChI=1S/C23H23N2OS/c1-16-13-18(15-23-24(3)21-7-5-6-8-22(21)27-23)14-17(2)25(16)19-9-11-20(26-4)12-10-19/h5-15H,1-4H3/q+1

>  <InChI Key>
FIOFABGGTZTBRL-UHFFFAOYSA-N

