3442
  -OEChem-04232417262D

 26 26  0     0  0  0  0  0  0999 V2000
    2.5369   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9976    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2006    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1551    0.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7751    1.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 26  1  0  0  0  0
  2 13  2  0  0  0  0
  3 10  1  0  0  0  0
  3 12  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  2  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
 11 25  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3442

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
170

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMAAAAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAABgAAAHgAACAAADAjBngQ+iJIIEgCoAzT3TASCgCA3AiAI2CG4bNgKJvLAlbGEcQhkwAHY2YeYyLCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-butylpyridine-2-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
5-butyl-2-pyridinecarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-butylpyridine-2-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
5-butylpyridine-2-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-butylpyridine-2-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
fusaric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H13NO2/c1-2-3-4-8-5-6-9(10(12)13)11-7-8/h5-7H,2-4H2,1H3,(H,12,13)

> <PUBCHEM_IUPAC_INCHIKEY>
DGMPVYSXXIOGJY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
179.094628657

> <PUBCHEM_MOLECULAR_FORMULA>
C10H13NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
179.22

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCC1=CN=C(C=C1)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC1=CN=C(C=C1)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
50.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
179.094628657

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
11  12  8
3  10  8
3  12  8
7  10  8
7  9  8
9  11  8

$$$$