24789823
  -OEChem-04242405412D

 51 53  0     0  0  0  0  0  0999 V2000
    8.8822    5.0959    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    1.4600    5.6247    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.8822    4.3886    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    1.0369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0780    5.6247    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.7690    6.5758    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1812    7.3848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    4.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    3.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    5.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    2.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    3.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    2.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    2.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    4.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0291    5.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    2.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7690    6.5758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7722    5.9848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2370    4.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5879    8.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7233    5.6758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1880    4.0285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9312    4.6977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    0.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0002    9.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5825    8.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4069   10.0209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9892    9.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4014   10.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    3.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    2.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    4.5739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    2.5739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6433    6.5913    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7762    3.9227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5646    7.3200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1840    6.0907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3169    3.4221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3835    9.0426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9469    7.9013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8250    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    0.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4450    1.0739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0425   10.5225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6058    9.3812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6536   10.6918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 10  1  0  0  0  0
  2 18  1  0  0  0  0
  3 24  1  0  0  0  0
  4 13  1  0  0  0  0
  4 25  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  2  0  0  0  0
  5 16  1  0  0  0  0
  6 18  2  0  0  0  0
  7 18  1  0  0  0  0
  7 21  1  0  0  0  0
  7 41  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
 11 13  2  0  0  0  0
 11 17  1  0  0  0  0
 12 14  2  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 19 22  1  0  0  0  0
 19 39  1  0  0  0  0
 20 23  2  0  0  0  0
 20 40  1  0  0  0  0
 21 26  2  0  0  0  0
 21 27  1  0  0  0  0
 22 24  2  0  0  0  0
 22 42  1  0  0  0  0
 23 24  1  0  0  0  0
 23 43  1  0  0  0  0
 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
 26 28  1  0  0  0  0
 26 44  1  0  0  0  0
 27 29  2  0  0  0  0
 27 45  1  0  0  0  0
 28 30  2  0  0  0  0
 28 49  1  0  0  0  0
 29 30  1  0  0  0  0
 29 50  1  0  0  0  0
 30 51  1  0  0  0  0
M  CHG  2   1  -1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
24789823

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
512

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IQBEAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAAAB1AAAHwQYAAAADAyB2goz1oLIBAimAiRiZACSHKJhIhkdiCAmbJiMJqLkuZuEMCh02BPI6CeQ0PIOoAADAAAYAABAAAYAADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-(4-fluorophenyl)-5-(4-methoxy-2,3-dimethyl-phenyl)-N-phenyl-1,3,4-thiadiazol-4-ium-2-amine;chloride

> <PUBCHEM_IUPAC_CAS_NAME>
4-(4-fluorophenyl)-5-(4-methoxy-2,3-dimethylphenyl)-N-phenyl-1,3,4-thiadiazol-4-ium-2-amine;chloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-(4-fluorophenyl)-5-(4-methoxy-2,3-dimethylphenyl)-<I>N</I>-phenyl-1,3,4-thiadiazol-4-ium-2-amine;chloride

> <PUBCHEM_IUPAC_NAME>
4-(4-fluorophenyl)-5-(4-methoxy-2,3-dimethylphenyl)-N-phenyl-1,3,4-thiadiazol-4-ium-2-amine;chloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-(4-fluorophenyl)-5-(4-methoxy-2,3-dimethyl-phenyl)-N-phenyl-1,3,4-thiadiazol-4-ium-2-amine;chloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[4-(4-fluorophenyl)-5-(4-methoxy-2,3-dimethyl-phenyl)-1,3,4-thiadiazol-4-ium-2-yl]-phenyl-amine;chloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H21FN3OS.ClH/c1-15-16(2)21(28-3)14-13-20(15)22-27(19-11-9-17(24)10-12-19)26-23(29-22)25-18-7-5-4-6-8-18;/h4-14H,1-3H3,(H,25,26);1H/q+1;/p-1

> <PUBCHEM_IUPAC_INCHIKEY>
UGPORETXHFPTHO-UHFFFAOYSA-M

> <PUBCHEM_EXACT_MASS>
441.1077893

> <PUBCHEM_MOLECULAR_FORMULA>
C23H21ClFN3OS

> <PUBCHEM_MOLECULAR_WEIGHT>
441.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C=CC(=C1C)OC)C2=[N+](N=C(S2)NC3=CC=CC=C3)C4=CC=C(C=C4)F.[Cl-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C=CC(=C1C)OC)C2=[N+](N=C(S2)NC3=CC=CC=C3)C4=CC=C(C=C4)F.[Cl-]

> <PUBCHEM_CACTVS_TPSA>
66.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
441.1077893

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  13  8
12  14  8
13  14  8
16  19  8
16  20  8
19  22  8
2  10  8
2  18  8
20  23  8
21  26  8
21  27  8
22  24  8
23  24  8
26  28  8
27  29  8
28  30  8
29  30  8
5  10  8
5  6  8
6  18  8
8  12  8
8  9  8
9  11  8

$$$$