
 MLS000948488

 47 49  0  0  0  0  0  0  0  0999 V2000
    5.9411   12.3191    2.7415 C   0  0  0  0  0
    5.6471   10.8353    2.9253 C   0  0  0  0  0
    6.4173    9.9715    1.9576 C   0  0  0  0  0
    7.3599    9.0520    2.4226 C   0  0  0  0  0
    8.1053    8.2855    1.5208 C   0  0  0  0  0
    7.9359    8.4153    0.1330 C   0  0  0  0  0
    6.9520    9.2978   -0.3205 C   0  0  0  0  0
    6.2043   10.0686    0.5780 C   0  0  0  0  0
    8.7680    7.6624   -0.7112 N   0  0  0  0  0
    8.6598    7.4174   -2.0388 C   0  0  0  0  0
    7.6375    7.6160   -2.8331 N   0  0  0  0  0
    7.8713    7.0304   -4.0822 N   0  0  0  0  0
    9.1008    6.5526   -4.2976 C   0  0  0  0  0
   10.0404    6.8138   -2.8690 S   0  0  0  0  0
    9.7686    6.0493   -5.5148 C   0  0  0  0  0
   10.4853    4.8267   -5.5368 C   0  0  0  0  0
   11.0846    4.3514   -6.7122 C   0  0  0  0  0
   10.9903    5.0736   -7.8956 C   0  0  0  0  0
   10.3467    6.3025   -7.8927 C   0  0  0  0  0
    9.7740    6.8005   -6.7109 C   0  0  0  0  0
    9.1547    8.4205   -6.7930 Cl  0  0  0  0  0
   10.7559    3.8328   -4.1435 Cl  0  0  0  0  0
    6.7285    7.0531   -5.0286 C   0  0  0  0  0
    5.7517    8.0344   -4.8071 C   0  0  0  0  0
    4.6846    8.1750   -5.6982 C   0  0  0  0  0
    4.5895    7.3278   -6.7991 C   0  0  0  0  0
    5.5418    6.3293   -7.0006 C   0  0  0  0  0
    6.6137    6.1831   -6.1125 C   0  0  0  0  0
    7.0118    3.8630   -3.3427 Cl  0  0  0  0  0
    5.4143   12.9056    3.5001 H   0  0  0  0  0
    5.6141   12.6753    1.7583 H   0  0  0  0  0
    7.0125   12.5252    2.8335 H   0  0  0  0  0
    4.5752   10.6457    2.7995 H   0  0  0  0  0
    5.8941   10.5556    3.9559 H   0  0  0  0  0
    7.5312    8.9272    3.4890 H   0  0  0  0  0
    8.8288    7.5808    1.9231 H   0  0  0  0  0
    6.7635    9.4322   -1.3802 H   0  0  0  0  0
    5.4593   10.7585    0.1871 H   0  0  0  0  0
    9.5300    7.2011   -0.2276 H   0  0  0  0  0
   11.6309    3.4074   -6.7049 H   0  0  0  0  0
   11.4463    4.6859   -8.8057 H   0  0  0  0  0
   10.3076    6.8792   -8.8130 H   0  0  0  0  0
    5.8075    8.7069   -3.9565 H   0  0  0  0  0
    3.9234    8.9350   -5.5325 H   0  0  0  0  0
    3.7523    7.4256   -7.4890 H   0  0  0  0  0
    5.4349    5.6388   -7.8361 H   0  0  0  0  0
    7.2874    5.3473   -6.2572 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  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  5  6  2  0  0  0
  5 36  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 37  1  0  0  0
  8 38  1  0  0  0
  9 10  1  0  0  0
  9 39  1  0  0  0
 10 11  2  0  0  0
 10 14  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 23  1  0  0  0
 13 14  1  0  0  0
 13 15  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 22  1  0  0  0
 17 18  2  0  0  0
 17 40  1  0  0  0
 18 19  1  0  0  0
 18 41  1  0  0  0
 19 20  2  0  0  0
 19 42  1  0  0  0
 20 21  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 43  1  0  0  0
 25 26  2  0  0  0
 25 44  1  0  0  0
 26 27  1  0  0  0
 26 45  1  0  0  0
 27 28  2  0  0  0
 27 46  1  0  0  0
 28 47  1  0  0  0
M  CHG  2  12   1  29  -1
M  END

>  <Chemical Name>
MLS000948488

>  <PubChem CID>
24789739

>  <Formula>
C22H18Cl3N3S

>  <Molecular Weight>
462.817000

>  <IUPAC Name>
5-(2,6-dichlorophenyl)-N-(4-ethylphenyl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine;chloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCC1=CC=C(C=C1)NC2=N[N+](=C(S2)C3=C(C=CC=C3Cl)Cl)C4=CC=CC=C4.[Cl-]

>  <Isomeric SMILES>
CCC1=CC=C(C=C1)NC2=N[N+](=C(S2)C3=C(C=CC=C3Cl)Cl)C4=CC=CC=C4.[Cl-]

>  <InChI Std. ID>
InChI=1S/C22H18Cl2N3S.ClH/c1-2-15-11-13-16(14-12-15)25-22-26-27(17-7-4-3-5-8-17)21(28-22)20-18(23)9-6-10-19(20)24;/h3-14H,2H2,1H3,(H,25,26);1H/q+1;/p-1

>  <InChI Key>
BQOXWTWXGDCHGV-UHFFFAOYSA-M

