5570
  -OEChem-02210614312D

 17 17  0     0  0  0  0  0  0999 V2000
    4.5981   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5000    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
    5.4641   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    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
    4.5981   -1.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.8660    2.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781   -2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181   -2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2 14  1  0  0  0  0
  3  6  1  0  0  0  0
  3 15  1  0  0  0  0
  4  8  2  0  0  0  0
  4 16  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
M  CHG  2   8   1   9  -1
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
5570

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQAwYoAAAAAAAAAAAAAAAAAAAAAAACwAAAAAAAABAAAAHgAAgAAAAADBAAwAiD4EmgAQDJP3MAKogIIATCACNSA4IdgIJgjYbJGVwPpmiDGEycgBwAIRmMYAAAAMAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-methylpyridine-5-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
1-methylpyridine-5-carboxylate

> <PUBCHEM_IUPAC_NAME>
1-methylpyridine-5-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-methylpyridine-5-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-methylpyridine-5-carboxylate

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

> <PUBCHEM_OPENEYE_MF>
C7H7NO2

> <PUBCHEM_OPENEYE_MW>
137.136

> <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>
44.01

> <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>
1

> <PUBCHEM_SUBSTANCE_ID>
210423

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChemIDplus

> <PUBCHEM_EXT_DATASOURCE_REGID>
000535831

> <PUBCHEM_SUBSTANCE_SYNONYM>
1-Methylpyridinio-3-carboxylate
3-Carboxy-1-methylpyridinium hydroxide inner salt
3-Carboxy-1-methylpyridinium hydroxide, inner salt
5-22-02-00143 (Beilstein Handbook Reference)
535-83-1
60388-20-7
6138-41-6
BRN 3905114
Betain nicotinate
Betaine nicotinate
CCRIS 1332
Caffearine
Coffearin
Coffearine
EINECS 208-620-5
Gynesine
N-Methylnicotinate
N-Methylnicotinic acid
Nicotinic acid N-methylbetaine
Pyridinium, 3-carboxy-1-methyl-, hydroxide, inner salt (8CI)
Trigenolline
Trigonellin
Trigonelline

> <PUBCHEM_GENERIC_REGISTRY_NAME>
535-83-1
60388-20-7
6138-41-6

> <PUBCHEM_XREF_EXT_ID>
000535831

> <PUBCHEM_EXT_DATASOURCE_URL>
http://chem.sis.nlm.nih.gov/chemidplus/

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://chem.sis.nlm.nih.gov/chemidplus/direct.jsp?result=advanced&regno=000535831

> <PUBCHEM_CID_ASSOCIATIONS>
5570  1
5571  3

> <PUBCHEM_BONDANNOTATIONS>
2  3  8
2  4  8
3  6  8
4  8  8
5  6  8
5  8  8

$$$$