11535913
  -OEChem-10191522272D

 24 25  0     0  0  0  0  0  0999 V2000
    5.0981    3.1149    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7891    2.1639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.9239    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981    3.1149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071    2.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5103    3.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.6139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.6139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.2339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.0439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9967    1.9723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0119    4.2884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1459    4.4255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0087    3.5595    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 12  1  0  0  0  0
  2  5  2  0  0  0  0
  2  7  1  0  0  0  0
  3 16  3  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  4 14  1  0  0  0  0
  5 13  1  0  0  0  0
  6  9  1  0  0  0  0
  6 17  1  0  0  0  0
  7 12  2  0  0  0  0
  7 15  1  0  0  0  0
  8 10  2  0  0  0  0
  8 18  1  0  0  0  0
  9 11  2  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 15  3  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11535913

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
356

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzAABAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHAQAAAAADAiFXgCygZIIEAj0FyRiRAgi8KBhCjgIiBQQIIgIoCKgERCAIAAggACoiA8AgEAOAAACAAAAAAAAAAQAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[2-(2-methylthiazol-4-yl)ethynyl]benzonitrile

> <PUBCHEM_IUPAC_CAS_NAME>
3-[2-(2-methyl-4-thiazolyl)ethynyl]benzonitrile

> <PUBCHEM_IUPAC_NAME>
3-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]benzonitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]benzenecarbonitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[2-(2-methylthiazol-4-yl)ethynyl]benzonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H8N2S/c1-10-15-13(9-16-10)6-5-11-3-2-4-12(7-11)8-14/h2-4,7,9H,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
GRUPMMBRLDBTDD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
224.040819

> <PUBCHEM_MOLECULAR_FORMULA>
C13H8N2S

> <PUBCHEM_MOLECULAR_WEIGHT>
224.28102

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

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

> <PUBCHEM_CACTVS_TPSA>
64.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
224.040819

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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  12  8
1  5  8
10  11  8
2  5  8
2  7  8
4  6  8
4  8  8
6  9  8
7  12  8
8  10  8
9  11  8

$$$$