7936
 OpenBabel05082101102D

 17 17  0  0  0  0  0  0  0  0999 V2000
    3.7320   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  8  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  9  1  0  0  0  0
  5  8  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7936

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
70.8

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiAAAAAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAABgAAAHAAAAAAADAjBHgQ+gJIIEACgAzRnRACCgCAxAiAI2CA4ZJgIIGLAkZGEIAhggADIyAcQAAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2,4-dimethylpyridine

>  <PUBCHEM_IUPAC_CAS_NAME>
2,4-dimethylpyridine

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2,4-dimethylpyridine

>  <PUBCHEM_IUPAC_NAME>
2,4-dimethylpyridine

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,4-dimethylpyridine

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,4-lutidine

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H9N/c1-6-3-4-8-7(2)5-6/h3-5H,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
JYYNAJVZFGKDEQ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
1.6

>  <PUBCHEM_EXACT_MASS>
107.073499

>  <PUBCHEM_MOLECULAR_FORMULA>
C7H9N

>  <PUBCHEM_MOLECULAR_WEIGHT>
107.15

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=NC=C1)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=NC=C1)C

>  <PUBCHEM_CACTVS_TPSA>
12.9

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
107.073499

>  <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>
1  3  8
1  8  8
2  4  8
2  5  8
3  4  8
5  8  8

$$$$
