
 Exciton

 52 53  0  0  0  0  0  0  0  0999 V2000
    3.0997    2.8019   -3.2328 C   0  0  0  0  0
    2.7759    4.0166   -2.3791 C   0  0  0  0  0
    2.8340    3.7032   -0.9448 N   0  0  0  0  0
    1.7648    3.3536   -0.2378 C   0  0  0  0  0
    2.1922    3.0752    1.4053 S   0  0  0  0  0
    3.8369    3.4773    1.1266 C   0  0  0  0  0
    4.8968    3.5093    2.0456 C   0  0  0  0  0
    6.1610    3.8753    1.5794 C   0  0  0  0  0
    6.3639    4.1918    0.2403 C   0  0  0  0  0
    5.3029    4.1524   -0.6734 C   0  0  0  0  0
    4.0174    3.7932   -0.2169 C   0  0  0  0  0
    0.4420    3.1840   -0.7313 C   0  0  0  0  0
   -0.6287    3.6361   -0.0585 C   0  0  0  0  0
   -1.9852    3.4855   -0.5391 C   0  0  0  0  0
   -3.0400    3.9473    0.1511 C   0  0  0  0  0
   -4.4341    3.8279   -0.2949 C   0  0  0  0  0
   -5.3226    4.8679   -0.0253 C   0  0  0  0  0
   -6.6703    4.7758   -0.4046 C   0  0  0  0  0
   -7.1912    3.6480   -1.0607 C   0  0  0  0  0
   -6.2834    2.6005   -1.2883 C   0  0  0  0  0
   -4.9316    2.6836   -0.9168 C   0  0  0  0  0
   -8.5407    3.5644   -1.4149 N   0  0  0  0  0
   -9.0358    2.3845   -2.1195 C   0  0  0  0  0
   -9.2694    4.8073   -1.6703 C   0  0  0  0  0
    1.4339   -0.7231    0.4821 O   0  0  0  0  0
    2.2242   -1.4446    1.4636 Cl  0  0  0  0  0
    1.3482   -2.1265    2.3926 O   0  0  0  0  0
    3.0744   -2.4000    0.7812 O   0  0  0  0  0
    3.0508   -0.4880    2.1758 O   0  0  0  0  0
    3.0606    3.0606   -4.2952 H   0  0  0  0  0
    2.3864    1.9924   -3.0499 H   0  0  0  0  0
    4.1001    2.4183   -3.0099 H   0  0  0  0  0
    1.7846    4.4044   -2.6396 H   0  0  0  0  0
    3.4719    4.8326   -2.6029 H   0  0  0  0  0
    4.7447    3.2600    3.0937 H   0  0  0  0  0
    6.9988    3.9117    2.2763 H   0  0  0  0  0
    7.3616    4.4731   -0.0972 H   0  0  0  0  0
    5.5079    4.4035   -1.7101 H   0  0  0  0  0
    0.3034    2.6876   -1.6885 H   0  0  0  0  0
   -0.5214    4.1509    0.8966 H   0  0  0  0  0
   -2.1383    2.9890   -1.4954 H   0  0  0  0  0
   -2.9053    4.4659    1.0984 H   0  0  0  0  0
   -4.9879    5.7675    0.4859 H   0  0  0  0  0
   -7.3126    5.6132   -0.1475 H   0  0  0  0  0
   -6.6042    1.6799   -1.7666 H   0  0  0  0  0
   -4.2906    1.8272   -1.1077 H   0  0  0  0  0
   -8.8272    1.4692   -1.5546 H   0  0  0  0  0
   -8.5943    2.3090   -3.1191 H   0  0  0  0  0
  -10.1247    2.4240   -2.2368 H   0  0  0  0  0
   -8.7541    5.4189   -2.4195 H   0  0  0  0  0
   -9.3987    5.3866   -0.7502 H   0  0  0  0  0
  -10.2786    4.6091   -2.0485 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  2 34  1  0  0  0
  3 11  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 12  1  0  0  0
  5  6  1  0  0  0
  6 11  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  7 35  1  0  0  0
  8  9  2  0  0  0
  8 36  1  0  0  0
  9 10  1  0  0  0
  9 37  1  0  0  0
 10 11  2  0  0  0
 10 38  1  0  0  0
 12 13  2  0  0  0
 12 39  1  0  0  0
 13 14  1  0  0  0
 13 40  1  0  0  0
 14 15  2  0  0  0
 14 41  1  0  0  0
 15 16  1  0  0  0
 15 42  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 43  1  0  0  0
 18 19  2  0  0  0
 18 44  1  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 20 21  2  0  0  0
 20 45  1  0  0  0
 21 46  1  0  0  0
 22 24  1  0  0  0
 22 23  1  0  0  0
 23 47  1  0  0  0
 23 48  1  0  0  0
 23 49  1  0  0  0
 24 50  1  0  0  0
 24 51  1  0  0  0
 24 52  1  0  0  0
 25 26  1  0  0  0
 26 29  2  0  0  0
 26 28  2  0  0  0
 26 27  2  0  0  0
M  CHG  2   3   1  25  -1
M  END

>  <Chemical Name>
Exciton

>  <PubChem CID>
5281952

>  <Formula>
C21H23ClN2O4S

>  <Molecular Weight>
434.935000

>  <IUPAC Name>
4-[(1E,3E)-4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]-N,N-dimethylaniline;perchlorate

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC[N+]1=C(SC2=CC=CC=C21)C=CC=CC3=CC=C(C=C3)N(C)C.[O-]Cl(=O)(=O)=O

>  <Isomeric SMILES>
CC[N+]1=C(SC2=CC=CC=C21)/C=C/C=C/C3=CC=C(C=C3)N(C)C.[O-]Cl(=O)(=O)=O

>  <InChI Std. ID>
InChI=1S/C21H23N2S.ClHO4/c1-4-23-19-10-6-7-11-20(19)24-21(23)12-8-5-9-17-13-15-18(16-14-17)22(2)3;2-1(3,4)5/h5-16H,4H2,1-3H3;(H,2,3,4,5)/q+1;/p-1

>  <InChI Key>
FWTLKTVVDHEQMM-UHFFFAOYSA-M

