
 CHEMBL1323872

 51 53  0  0  0  0  0  0  0  0999 V2000
    1.3702   -0.0865    0.5351 C   0  0  0  0  0
    2.7690   -0.0711   -0.0514 C   0  0  0  0  0
    3.4191    1.1706   -0.1301 C   0  0  0  0  0
    4.7340    1.2712   -0.5858 C   0  0  0  0  0
    5.3972    0.0936   -0.9224 C   0  0  0  0  0
    4.7403   -1.1429   -0.8859 C   0  0  0  0  0
    3.4282   -1.2291   -0.4391 N   0  0  0  0  0
    2.7690   -2.5245   -0.3077 C   0  0  0  0  0
    1.5306   -2.7615   -0.9362 C   0  0  0  0  0
    0.8886   -3.9935   -0.8064 C   0  0  0  0  0
    1.4708   -5.0118   -0.0560 C   0  0  0  0  0
    2.7015   -4.8076    0.5666 C   0  0  0  0  0
    3.3627   -3.5658    0.4534 C   0  0  0  0  0
    4.5597   -3.3403    1.0610 O   0  0  0  0  0
    5.3859   -4.3136    1.5854 C   0  0  0  0  0
    5.5329   -2.3318   -1.3909 C   0  0  0  0  0
    5.3800    2.6237   -0.5617 C   0  0  0  0  0
    6.4620    3.1609   -1.1958 C   0  0  0  0  0
    7.2669    2.6951   -2.2283 N   0  0  0  0  0
    8.3330    3.5595   -2.4704 C   0  0  0  0  0
    9.3512    3.3656   -3.4209 C   0  0  0  0  0
   10.3581    4.3407   -3.5525 C   0  0  0  0  0
   10.3410    5.5025   -2.7540 C   0  0  0  0  0
    9.3201    5.6983   -1.8134 C   0  0  0  0  0
    8.3451    4.7165   -1.6947 C   0  0  0  0  0
    7.0401    4.6474   -0.7085 S   0  0  0  0  0
    7.0503    1.5321   -3.0959 C   0  0  0  0  0
   -0.4587    2.2440    3.8263 I   0  0  0  0  0
    1.0517    0.9247    0.8671 H   0  0  0  0  0
    1.3458   -0.7493    1.4251 H   0  0  0  0  0
    0.6090   -0.4079   -0.1958 H   0  0  0  0  0
    2.8985    2.0687    0.1853 H   0  0  0  0  0
    6.4360    0.1099   -1.1951 H   0  0  0  0  0
    1.0701   -1.9998   -1.5477 H   0  0  0  0  0
   -0.0625   -4.1608   -1.2951 H   0  0  0  0  0
    0.9687   -5.9659    0.0410 H   0  0  0  0  0
    3.1295   -5.6174    1.1408 H   0  0  0  0  0
    5.6866   -5.0222    0.7825 H   0  0  0  0  0
    4.8873   -4.8574    2.4137 H   0  0  0  0  0
    6.3031   -3.8313    1.9815 H   0  0  0  0  0
    5.8718   -2.1199   -2.4270 H   0  0  0  0  0
    4.9671   -3.2776   -1.4570 H   0  0  0  0  0
    6.4294   -2.4855   -0.7534 H   0  0  0  0  0
    4.9095    3.2926    0.1565 H   0  0  0  0  0
    9.3829    2.4812   -4.0422 H   0  0  0  0  0
   11.1519    4.1982   -4.2741 H   0  0  0  0  0
   11.1182    6.2471   -2.8676 H   0  0  0  0  0
    9.2936    6.5879   -1.1973 H   0  0  0  0  0
    6.0237    1.1428   -3.0317 H   0  0  0  0  0
    7.8351    0.7637   -2.9266 H   0  0  0  0  0
    7.1021    1.8556   -4.1571 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 32  1  0  0  0
  4  5  2  0  0  0
  4 17  1  0  0  0
  5  6  1  0  0  0
  5 33  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 34  1  0  0  0
 10 11  2  0  0  0
 10 35  1  0  0  0
 11 12  1  0  0  0
 11 36  1  0  0  0
 12 13  2  0  0  0
 12 37  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 15 38  1  0  0  0
 15 39  1  0  0  0
 15 40  1  0  0  0
 16 41  1  0  0  0
 16 42  1  0  0  0
 16 43  1  0  0  0
 17 18  2  0  0  0
 17 44  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 45  1  0  0  0
 22 23  2  0  0  0
 22 46  1  0  0  0
 23 24  1  0  0  0
 23 47  1  0  0  0
 24 25  2  0  0  0
 24 48  1  0  0  0
 25 26  1  0  0  0
 27 49  1  0  0  0
 27 50  1  0  0  0
 27 51  1  0  0  0
M  CHG  2   7   1  28  -1
M  END

>  <Chemical Name>
CHEMBL1323872

>  <PubChem CID>
72033378

>  <Formula>
C23H23IN2OS

>  <Molecular Weight>
502.414000

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

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=CC(=CC(=[N+]1C2=CC=CC=C2OC)C)C=C3N(C4=CC=CC=C4S3)C.[I-]

>  <Isomeric SMILES>
CC1=CC(=CC(=[N+]1C2=CC=CC=C2OC)C)/C=C/3\N(C4=CC=CC=C4S3)C.[I-]

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

>  <InChI Key>
GVKHGPUYRQYOGC-UHFFFAOYSA-M

