
 MLS000948484

 56 58  0  0  0  0  0  0  0  0999 V2000
    0.3372    1.8679    2.6919 C   0  0  0  0  0
    1.8154    2.1089    2.7845 C   0  0  0  0  0
    2.4874    2.7817    1.7539 C   0  0  0  0  0
    3.8669    3.0157    1.8143 C   0  0  0  0  0
    4.5917    2.4810    2.9037 C   0  0  0  0  0
    3.9294    1.8049    3.9311 C   0  0  0  0  0
    2.5466    1.6232    3.8708 C   0  0  0  0  0
    5.9472    2.7254    2.8851 O   0  0  0  0  0
    6.7479    1.8175    3.6367 C   0  0  0  0  0
    4.5808    3.7678    0.8495 N   0  0  0  0  0
    4.0909    4.6767   -0.0228 C   0  0  0  0  0
    2.8736    4.7527   -0.5054 N   0  0  0  0  0
    2.7505    5.8214   -1.3923 N   0  0  0  0  0
    3.7965    6.6397   -1.4699 C   0  0  0  0  0
    5.0964    5.9768   -0.5334 S   0  0  0  0  0
    3.9796    7.9586   -2.0819 C   0  0  0  0  0
    5.1024    8.2201   -2.8725 C   0  0  0  0  0
    5.3206    9.4882   -3.4308 C   0  0  0  0  0
    4.4290   10.5549   -3.2468 C   0  0  0  0  0
    3.3086   10.2758   -2.4443 C   0  0  0  0  0
    3.0947    9.0157   -1.8523 C   0  0  0  0  0
    4.6191   11.7923   -3.8631 N   0  0  0  0  0
    5.9044   12.0902   -4.5037 C   0  0  0  0  0
    3.8372   12.9509   -3.4461 C   0  0  0  0  0
    1.4538    5.9224   -2.1025 C   0  0  0  0  0
    1.2254    6.7627   -3.1882 C   0  0  0  0  0
   -0.0558    6.8367   -3.7481 C   0  0  0  0  0
   -1.0953    6.0510   -3.2506 C   0  0  0  0  0
   -0.8586    5.1721   -2.1972 C   0  0  0  0  0
    0.4115    5.1096   -1.6231 C   0  0  0  0  0
    4.1643    4.5561   -4.2055 Cl  0  0  0  0  0
   -0.1526    2.6603    2.1149 H   0  0  0  0  0
   -0.1196    1.8638    3.6869 H   0  0  0  0  0
    0.1438    0.9066    2.2063 H   0  0  0  0  0
    1.9090    3.1094    0.8979 H   0  0  0  0  0
    4.4591    1.4251    4.7981 H   0  0  0  0  0
    2.0436    1.0957    4.6787 H   0  0  0  0  0
    7.7908    1.9701    3.3425 H   0  0  0  0  0
    6.4901    0.7752    3.4190 H   0  0  0  0  0
    6.6691    2.0283    4.7078 H   0  0  0  0  0
    5.5651    3.8346    1.1062 H   0  0  0  0  0
    5.8273    7.4345   -3.0906 H   0  0  0  0  0
    6.2176    9.5987   -4.0336 H   0  0  0  0  0
    2.5572   11.0387   -2.2622 H   0  0  0  0  0
    2.2121    8.8887   -1.2288 H   0  0  0  0  0
    6.1383   11.3640   -5.2867 H   0  0  0  0  0
    6.7101   12.1126   -3.7663 H   0  0  0  0  0
    5.8812   13.0667   -5.0016 H   0  0  0  0  0
    2.7641   12.7738   -3.5693 H   0  0  0  0  0
    4.0676   13.8290   -4.0603 H   0  0  0  0  0
    4.0509   13.2111   -2.4036 H   0  0  0  0  0
    2.0188    7.3218   -3.6720 H   0  0  0  0  0
   -0.2345    7.4889   -4.6013 H   0  0  0  0  0
   -2.0815    6.0996   -3.7061 H   0  0  0  0  0
   -1.6565    4.5275   -1.8339 H   0  0  0  0  0
    0.5682    4.4103   -0.8077 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 35  1  0  0  0
  4  5  2  0  0  0
  4 10  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 36  1  0  0  0
  7 37  1  0  0  0
  8  9  1  0  0  0
  9 38  1  0  0  0
  9 39  1  0  0  0
  9 40  1  0  0  0
 10 11  1  0  0  0
 10 41  1  0  0  0
 11 12  2  0  0  0
 11 15  1  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 16  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 42  1  0  0  0
 18 19  2  0  0  0
 18 43  1  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 20 21  2  0  0  0
 20 44  1  0  0  0
 21 45  1  0  0  0
 22 24  1  0  0  0
 22 23  1  0  0  0
 23 46  1  0  0  0
 23 47  1  0  0  0
 23 48  1  0  0  0
 24 49  1  0  0  0
 24 50  1  0  0  0
 24 51  1  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 26 52  1  0  0  0
 27 28  2  0  0  0
 27 53  1  0  0  0
 28 29  1  0  0  0
 28 54  1  0  0  0
 29 30  2  0  0  0
 29 55  1  0  0  0
 30 56  1  0  0  0
M  CHG  2  13   1  31  -1
M  END

>  <Chemical Name>
MLS000948484

>  <PubChem CID>
24792181

>  <Formula>
C24H25ClN4OS

>  <Molecular Weight>
453.001000

>  <IUPAC Name>
5-[4-(dimethylamino)phenyl]-N-(2-methoxy-5-methylphenyl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine;chloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=CC(=C(C=C1)OC)NC2=N[N+](=C(S2)C3=CC=C(C=C3)N(C)C)C4=CC=CC=C4.[Cl-]

>  <Isomeric SMILES>
CC1=CC(=C(C=C1)OC)NC2=N[N+](=C(S2)C3=CC=C(C=C3)N(C)C)C4=CC=CC=C4.[Cl-]

>  <InChI Std. ID>
InChI=1S/C24H25N4OS.ClH/c1-17-10-15-22(29-4)21(16-17)25-24-26-28(20-8-6-5-7-9-20)23(30-24)18-11-13-19(14-12-18)27(2)3;/h5-16H,1-4H3,(H,25,26);1H/q+1;/p-1

>  <InChI Key>
CPZDXTWYXRBRFK-UHFFFAOYSA-M

