22056402
  -OEChem-05191304142D

 11 11  0     0  0  0  0  0  0999 V2000
    5.5202   -0.8952    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8952    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -1.1739    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601    0.3649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601    0.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691   -0.5861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8479    1.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -0.5861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3494    0.8095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2123    1.6755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3463    1.5384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22056402

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
90.1

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQBiAABAGAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAABgAAAHARAAAABOAiBVgACgRIIEAikAQRgRAAA8KBBCDwAABQQACAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2,5-dibromo-4-methyl-thiazole

> <PUBCHEM_IUPAC_CAS_NAME>
2,5-dibromo-4-methylthiazole

> <PUBCHEM_IUPAC_NAME>
2,5-dibromo-4-methyl-1,3-thiazole

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,5-bis(bromanyl)-4-methyl-1,3-thiazole

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,5-dibromo-4-methyl-thiazole

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C4H3Br2NS/c1-2-3(5)8-4(6)7-2/h1H3

> <PUBCHEM_IUPAC_INCHIKEY>
PVJMZIKWTNQXKO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
256.833248

> <PUBCHEM_MOLECULAR_FORMULA>
C4H3Br2NS

> <PUBCHEM_MOLECULAR_WEIGHT>
256.94632

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(SC(=N1)Br)Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(SC(=N1)Br)Br

> <PUBCHEM_CACTVS_TPSA>
41.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
254.835294

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
3  6  8
3  8  8
4  5  8
4  8  8
5  6  8

$$$$