78750
  DSViewer          3D                             0

 23 23  0  0  0  0  0  0  0  0999 V2000
    7.4620   -1.2036    0.0001 N   0  0  0  0  0  0  0  0  0  1
    3.7073   -0.4644    0.0001 C   0  0  0  0  0  0  0  0  0  2
    4.9485   -1.3797    0.0000 C   0  0  0  0  0  0  0  0  0  3
    2.4333   -1.3270   -0.0001 C   0  0  0  0  0  0  0  0  0  4
    6.2109   -0.5553    0.0001 C   0  0  0  0  0  0  0  0  0  5
    1.1958   -0.4115   -0.0000 C   0  0  0  0  0  0  0  0  0  6
    6.1440    0.7767    0.0003 C   0  0  0  0  0  0  0  0  0  7
    7.3732    1.5569    0.0004 C   0  0  0  0  0  0  0  0  0  8
    8.5529   -0.5444    0.0002 C   0  0  0  0  0  0  0  0  0  9
    8.5388    0.9192    0.0003 C   0  0  0  0  0  0  0  0  0 10
    3.7199    0.1645    0.8903 H   0  0  0  0  0  0  0  0  0 11
    3.7199    0.1647   -0.8900 H   0  0  0  0  0  0  0  0  0 12
    4.9305   -2.0086    0.8901 H   0  0  0  0  0  0  0  0  0 13
    4.9306   -2.0084   -0.8902 H   0  0  0  0  0  0  0  0  0 14
    2.4202   -1.9558   -0.8903 H   0  0  0  0  0  0  0  0  0 15
    2.4201   -1.9560    0.8900 H   0  0  0  0  0  0  0  0  0 16
    0.2923   -1.0211   -0.0001 H   0  0  0  0  0  0  0  0  0 17
    1.2089    0.2179   -0.8898 H   0  0  0  0  0  0  0  0  0 18
    1.2088    0.2178    0.8899 H   0  0  0  0  0  0  0  0  0 19
    5.1759    1.2776    0.0003 H   0  0  0  0  0  0  0  0  0 20
    7.3378    2.6463    0.0005 H   0  0  0  0  0  0  0  0  0 21
    9.5048   -1.0754    0.0001 H   0  0  0  0  0  0  0  0  0 22
    9.4738    1.4795    0.0004 H   0  0  0  0  0  0  0  0  0 23
  1  5  1  0  0  0
  1  9  2  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  2 11  1  0  0  0
  2 12  1  0  0  0
  3  5  1  0  0  0
  3 13  1  0  0  0
  3 14  1  0  0  0
  4  6  1  0  0  0
  4 15  1  0  0  0
  4 16  1  0  0  0
  5  7  2  0  0  0
  6 17  1  0  0  0
  6 18  1  0  0  0
  6 19  1  0  0  0
  7  8  1  0  0  0
  7 20  1  0  0  0
  8 10  2  0  0  0
  8 21  1  0  0  0
  9 10  1  0  0  0
  9 22  1  0  0  0
 10 23  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
78750

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
80.8

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByAAAAAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAABgAAAHAAAAAAACAjBFgQ+gJIIEACgATRnRACCgCAxAiAI2CA4ZJgIIOLAkZGEIAhggADIyAcQgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-butylpyridine

> <PUBCHEM_IUPAC_CAS_NAME>
2-butylpyridine

> <PUBCHEM_IUPAC_NAME>
2-butylpyridine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-butylpyridine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-butylpyridine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H13N/c1-2-3-6-9-7-4-5-8-10-9/h4-5,7-8H,2-3,6H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
ADSOSINJPNKUJK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2.3

> <PUBCHEM_EXACT_MASS>
135.105

> <PUBCHEM_MOLECULAR_FORMULA>
C9H13N

> <PUBCHEM_MOLECULAR_WEIGHT>
135.206

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCC1=CC=CC=N1

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC1=CC=CC=N1

> <PUBCHEM_CACTVS_TPSA>
12.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
135.105

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  5  8
1  9  8
5  7  8
7  8  8
8  10  8
9  10  8

$$$$
