9794218
  -OEChem-10101305032D

 22 23  0     0  0  0  0  0  0999 V2000
    3.4945    2.1012    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6636    0.4920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0413   -2.1012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945    1.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5772    0.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4727    1.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1753   -0.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0413   -0.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1753   -1.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9073   -0.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4432    0.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3092   -0.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9073   -1.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9334    2.3082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9352    1.7473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834    1.0659    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0648    0.5141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0413    0.5188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6383   -1.9112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4443   -0.2912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4443   -1.9112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 14  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  5 12  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 13  1  0  0  0  0
  9 11  2  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 14  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  3  0  0  0  0
 14 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9794218

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
253

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzAABAAAAAAAAAAAAAAAAAAWAAAAAsAAAAAAAAAAAB4AAAHAQAAAAADAjFXgS+gZIIEAjkEzRnRAiC8KBxCjgI2DQ4ZJgIIOLgkZGEIAhggADoyAYQAAAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-methyl-4-[2-(3-pyridyl)ethynyl]thiazole

> <PUBCHEM_IUPAC_CAS_NAME>
2-methyl-4-[2-(3-pyridinyl)ethynyl]thiazole

> <PUBCHEM_IUPAC_NAME>
2-methyl-4-(2-pyridin-3-ylethynyl)-1,3-thiazole

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-methyl-4-(2-pyridin-3-ylethynyl)-1,3-thiazole

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-methyl-4-[2-(3-pyridyl)ethynyl]thiazole

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H8N2S/c1-9-13-11(8-14-9)5-4-10-3-2-6-12-7-10/h2-3,6-8H,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
NRBNGHCYDWUVLC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.3

> <PUBCHEM_EXACT_MASS>
200.040819

> <PUBCHEM_MOLECULAR_FORMULA>
C11H8N2S

> <PUBCHEM_MOLECULAR_WEIGHT>
200.25962

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=NC(=CS1)C#CC2=CN=CC=C2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=NC(=CS1)C#CC2=CN=CC=C2

> <PUBCHEM_CACTVS_TPSA>
54

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
200.040819

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

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

$$$$