3000039
  -OEChem-04252402422D

 24 26  0     0  0  0  0  0  0999 V2000
    7.4851   -0.8047    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5388    0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5878   -0.8090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4851    0.8047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5388   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5878    0.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0687   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0687   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3962    1.3987    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100    1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0687   -0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6887   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0687    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900   -1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900    1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  9  2  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 17  1  0  0  0  0
 11 14  2  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 15  2  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3000039

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
230

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzAABAAAAAAAAAAAAAAAAAAWLAAAAwAAAAAAAWAAAB8AAAHAQIAAAADAjBXgQ/kJYIEAimAzRnZACS1K9xkrgd2CA4dJiIaKLAmRGUoAhoiAJIyCcQgIAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-methyl-6-phenyl-imidazo[2,1-b][1,3,4]thiadiazole

> <PUBCHEM_IUPAC_CAS_NAME>
2-methyl-6-phenylimidazo[2,1-b][1,3,4]thiadiazole

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-methyl-6-phenylimidazo[2,1-b][1,3,4]thiadiazole

> <PUBCHEM_IUPAC_NAME>
2-methyl-6-phenylimidazo[2,1-b][1,3,4]thiadiazole

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-methyl-6-phenyl-imidazo[2,1-b][1,3,4]thiadiazole

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-methyl-6-phenyl-imidazo[2,1-b][1,3,4]thiadiazole

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H9N3S/c1-8-13-14-7-10(12-11(14)15-8)9-5-3-2-4-6-9/h2-7H,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
NUMSBSZXHFWUTI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
215.05171847

> <PUBCHEM_MOLECULAR_FORMULA>
C11H9N3S

> <PUBCHEM_MOLECULAR_WEIGHT>
215.28

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=NN2C=C(N=C2S1)C3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=NN2C=C(N=C2S1)C3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
58.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
215.05171847

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
1  6  8
1  9  8
10  13  8
11  14  8
13  15  8
14  15  8
2  4  8
2  6  8
2  7  8
3  5  8
3  6  8
4  9  8
5  7  8
8  10  8
8  11  8

$$$$