3025961
  -OEChem-10191522252D

 26 27  0     0  0  0  0  0  0999 V2000
    7.1962    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6182   -0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2382    0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  3  6  2  0  0  0  0
  3 14  1  0  0  0  0
  4  7  2  0  0  0  0
  4 16  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
 10 12  2  0  0  0  0
 10 23  1  0  0  0  0
 11 13  2  0  0  0  0
 11 24  1  0  0  0  0
 12 13  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 15  3  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3025961

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
251

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByAAAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABwAAAHAAAAAAADAiBHgAygJIIEADgEyRiRAiCgCAhAiAImCAwZJgIIOLAkZGEIAhggADIyAcQgAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-methyl-6-(2-phenylethynyl)pyridine

> <PUBCHEM_IUPAC_CAS_NAME>
2-methyl-6-(2-phenylethynyl)pyridine

> <PUBCHEM_IUPAC_NAME>
2-methyl-6-(2-phenylethynyl)pyridine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-methyl-6-(2-phenylethynyl)pyridine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-methyl-6-(2-phenylethynyl)pyridine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H11N/c1-12-6-5-9-14(15-12)11-10-13-7-3-2-4-8-13/h2-9H,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
NEWKHUASLBMWRE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
193.089149

> <PUBCHEM_MOLECULAR_FORMULA>
C14H11N

> <PUBCHEM_MOLECULAR_WEIGHT>
193.24384

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=CC(=N1)C#CC2=CC=CC=C2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=CC(=N1)C#CC2=CC=CC=C2

> <PUBCHEM_CACTVS_TPSA>
12.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
193.089149

> <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  2  8
1  3  8
10  12  8
11  13  8
12  13  8
2  4  8
3  6  8
4  7  8
5  10  8
5  9  8
6  7  8
9  11  8

$$$$