5571
  -OEChem-02210614312D

 18 18  0     0  0  0  0  0  0999 V2000
    6.0010    0.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781   -2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181   -2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.1550    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.8660    1.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 14  1  0  0  0  0
  6 14  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 15  2  0  0  0  0
 11 12  2  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 15  1  0  0  0  0
 16 18  1  0  0  0  0
M  CHG  1  15   1
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
5571

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQAwYsAAAAAAAAAAAAAAAAAAAAAAACwAAAAAAAABAAAAHgAAgAAIAADBAAwAiD4EmgASDJP3MAKogIIATCACNSA4IdgIJgjYbJGVwPpmiHGE2cgBwAIRmMYAAAAMAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-methylpyridine-5-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
1-methylpyridine-5-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
1-methylpyridine-5-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-methylpyridine-5-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-methylpyridine-5-carboxylic acid

> <PUBCHEM_NIST_INCHI>
InChI=1/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3/p+1/fC7H8NO2/h9H/q+1

> <PUBCHEM_CACTVS_XLOGP>
1.473

> <PUBCHEM_OPENEYE_MF>
C7H8NO2+

> <PUBCHEM_OPENEYE_MW>
138.144

> <PUBCHEM_OPENEYE_CAN_SMILES>
C[N+]1=CC=CC(=C1)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[N+]1=CC=CC(=C1)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
41.18

> <PUBCHEM_TOTAL_CHARGE>
1

> <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>
1

> <PUBCHEM_SUBSTANCE_ID>
4250

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
KEGG

> <PUBCHEM_EXT_DATASOURCE_REGID>
C01004

> <PUBCHEM_SUBSTANCE_COMMENT>
Is a reactant or product of enzyme EC 2.1.1.7

> <PUBCHEM_SUBSTANCE_SYNONYM>
1-Methylpyridinio-3-carboxylate
535-83-1
Betaine nicotinate
C01004
Caffearin
Gynesine
N-Methylnicotinate
Trigenelline
Trigonelline

> <PUBCHEM_GENERIC_REGISTRY_NAME>
535-83-1

> <PUBCHEM_XREF_EXT_ID>
C01004

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.genome.jp/kegg/kegg2.html

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.genome.jp/dbget-bin/www_bget?cpd+C01004

> <PUBCHEM_CID_ASSOCIATIONS>
5571  1

> <PUBCHEM_BONDANNOTATIONS>
10  15  8
11  12  8
11  15  8
8  10  8
8  9  8
9  12  8

$$$$