24789739
  -OEChem-04232422452D

 47 49  0     0  0  0  0  0  0999 V2000
    8.5819    2.6200    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9839    2.1200    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.2163    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    7.6589    4.2078    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0409    4.2078    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.9377    5.9679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3499    5.1588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8499    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8499    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0627    4.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3499    5.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5309    6.8814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7175    8.7085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3107    9.6220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5364    6.9859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1187    7.6904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1297    7.8995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7120    8.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7159    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9839    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3936    3.6726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7537    5.3668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8985   10.4311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7159    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9839    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4154    3.8805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7756    5.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8499    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1064    4.8316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5543    5.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8800   10.0680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7967    9.2753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1720    6.4843    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7353    7.6256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5131    7.9643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0764    9.1056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5852    3.0829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1686    5.8275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4001   10.0666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2629   10.9326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3969   10.7955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2529    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4469    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0006    3.4197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5840    6.1643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8499    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    4.9605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 30  1  0  0  0  0
  7 11  2  0  0  0  0
  8  9  1  0  0  0  0
  9 19  2  0  0  0  0
  9 20  1  0  0  0  0
 10 21  2  0  0  0  0
 10 22  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 23  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 17  1  0  0  0  0
 15 33  1  0  0  0  0
 16 18  2  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 24  1  0  0  0  0
 20 25  2  0  0  0  0
 21 26  1  0  0  0  0
 21 37  1  0  0  0  0
 22 27  2  0  0  0  0
 22 38  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 24 28  2  0  0  0  0
 24 42  1  0  0  0  0
 25 28  1  0  0  0  0
 25 43  1  0  0  0  0
 26 29  2  0  0  0  0
 26 44  1  0  0  0  0
 27 29  1  0  0  0  0
 27 45  1  0  0  0  0
 28 46  1  0  0  0  0
 29 47  1  0  0  0  0
M  CHG  2   3  -1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
24789739

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
472

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7AABGAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAAAB1AAAHAYYAAAADAqBWiAz0ILIAAimAiRiZACSFKJhBxkdiCAgZpiIICLhm5GEIAhwmALIyCcQgIAOCAAAAACBAAAQAAAAAQIAAAAAAAAAAA==

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

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

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

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-[2,6-bis(chloranyl)phenyl]-N-(4-ethylphenyl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine;chloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[5-(2,6-dichlorophenyl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-yl]-(4-ethylphenyl)amine;chloride

> <PUBCHEM_IUPAC_INCHI>
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

> <PUBCHEM_IUPAC_INCHIKEY>
BQOXWTWXGDCHGV-UHFFFAOYSA-M

> <PUBCHEM_EXACT_MASS>
461.028702

> <PUBCHEM_MOLECULAR_FORMULA>
C22H18Cl3N3S

> <PUBCHEM_MOLECULAR_WEIGHT>
462.8

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

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

> <PUBCHEM_CACTVS_TPSA>
57

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
461.028702

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
10  21  8
10  22  8
12  15  8
12  16  8
13  17  8
13  18  8
15  17  8
16  18  8
19  24  8
20  25  8
21  26  8
22  27  8
24  28  8
25  28  8
26  29  8
27  29  8
4  11  8
4  8  8
5  7  8
5  8  8
7  11  8
9  19  8
9  20  8

$$$$