12005930
  -OEChem-05112401172D

 45 47  0     1  0  0  0  0  0999 V2000
    8.6776    3.7070    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
    5.6349    3.4471    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0467    6.0119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6887    4.7518    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.7377    3.4428    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7377    5.0609    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.1499    4.2518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6887    3.7518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6349    5.0566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9286    5.6486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2185    4.2518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4286    2.4918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0332    6.6432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0151    5.2419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0978    1.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4505    2.2839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2242    7.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2061    5.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3106    6.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7888    0.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0759    1.9565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1415    1.3328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8106    0.5897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5016    7.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6891    4.6667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6891    3.8370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1723    5.3658    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3839    5.6235    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6794    3.8371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6794    4.6666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6531    6.1408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5996    6.8953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9503    4.6253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0356    2.7446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2890    7.8476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6397    5.5775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2036    0.3368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2048    1.3501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6824    2.0854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9470    2.5630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5350    1.2039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    7.9136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7764    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1372    6.9104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3  6  1  0  0  0  0
  3 31  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 13 32  1  0  0  0  0
 14 18  2  0  0  0  0
 14 33  1  0  0  0  0
 15 20  2  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
 16 34  1  0  0  0  0
 17 19  2  0  0  0  0
 17 35  1  0  0  0  0
 18 19  1  0  0  0  0
 18 36  1  0  0  0  0
 19 24  1  0  0  0  0
 20 23  1  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 23  2  0  0  0  0
 22 41  1  0  0  0  0
 23 42  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
M  CHG  2   1  -1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
12005930

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
486

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IABAEAAAAAAAAAAAAAAAAQIAAAAwYAAAAAAWAAABQAAAHgQACAAADAzF2ASzwIMAAgigAiRCZACCEAFhAhAJiAAIbIgKZiLAmZGUcAhkwAHY2AeQwPAOQAAAAAACAACAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
7-(o-tolyl)-5-(p-tolyl)-3,6-dihydro-2H-imidazo[2,1-b]thiazol-4-ium-5-ol;bromide

> <PUBCHEM_IUPAC_CAS_NAME>
7-(2-methylphenyl)-5-(4-methylphenyl)-3,6-dihydro-2H-imidazo[2,1-b]thiazol-4-ium-5-ol;bromide

> <PUBCHEM_IUPAC_NAME_MARKUP>
7-(2-methylphenyl)-5-(4-methylphenyl)-3,6-dihydro-2<I>H</I>-imidazo[2,1-b][1,3]thiazol-4-ium-5-ol;bromide

> <PUBCHEM_IUPAC_NAME>
7-(2-methylphenyl)-5-(4-methylphenyl)-3,6-dihydro-2H-imidazo[2,1-b][1,3]thiazol-4-ium-5-ol;bromide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7-(2-methylphenyl)-5-(4-methylphenyl)-3,6-dihydro-2H-imidazo[2,1-b][1,3]thiazol-4-ium-5-ol;bromide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7-(o-tolyl)-5-(p-tolyl)-3,6-dihydro-2H-imidazo[2,1-b]thiazol-4-ium-5-ol;bromide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H21N2OS.BrH/c1-14-7-9-16(10-8-14)19(22)13-20(18-21(19)11-12-23-18)17-6-4-3-5-15(17)2;/h3-10,22H,11-13H2,1-2H3;1H/q+1;/p-1

> <PUBCHEM_IUPAC_INCHIKEY>
WBEXCYYJHVDMQZ-UHFFFAOYSA-M

> <PUBCHEM_EXACT_MASS>
404.05580

> <PUBCHEM_MOLECULAR_FORMULA>
C19H21BrN2OS

> <PUBCHEM_MOLECULAR_WEIGHT>
405.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)C2(CN(C3=[N+]2CCS3)C4=CC=CC=C4C)O.[Br-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)C2(CN(C3=[N+]2CCS3)C4=CC=CC=C4C)O.[Br-]

> <PUBCHEM_CACTVS_TPSA>
51.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
404.05580

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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  13  8
10  14  8
12  15  8
12  16  8
13  17  8
14  18  8
15  20  8
16  22  8
17  19  8
18  19  8
20  23  8
22  23  8
6  3  3

$$$$