938
  -OEChem-02210611402D

 14 14  0     0  0  0  0  0  0999 V2000
    3.7321   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    1.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1 10  1  0  0  0  0
  2  5  1  0  0  0  0
  2 11  1  0  0  0  0
  3  7  2  0  0  0  0
  3 12  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  8 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
938

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQAwYoAAAAAAAAAAAAAAAAAAAAAAACwAAAAAAAABAAAAHgAAgAAIAADBAAwAiDwEmgASCJL3MAKogIIATCACNSA4IdgIJgjYbJGVwPpmiHGE2cgBwAIRmMYAAAAMAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
nicotinic acid

> <PUBCHEM_IUPAC_CAS_NAME>
nicotinic acid

> <PUBCHEM_IUPAC_NAME>
pyridine-3-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
pyridine-3-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
nicotinic acid

> <PUBCHEM_NIST_INCHI>
InChI=1/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)/f/h8H

> <PUBCHEM_CACTVS_XLOGP>
0.225

> <PUBCHEM_OPENEYE_MF>
C6H5NO2

> <PUBCHEM_OPENEYE_MW>
123.109

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

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

> <PUBCHEM_CACTVS_TPSA>
50.19

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
148918

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChemIDplus

> <PUBCHEM_EXT_DATASOURCE_REGID>
000059676

> <PUBCHEM_SUBSTANCE_SYNONYM>
10361-13-4
123574-58-3
16518-17-5
1976-28-9
28029-53-0
28029-54-1
3-Carboxylpyridine
3-Carboxypyridine
3-Pyridinecarboxylic acid
36321-41-2
3789-96-6
5-22-02-00057 (Beilstein Handbook Reference)
53890-72-5
54-86-4
59-67-6
636-79-3
7069-06-9
823-77-8
99148-57-9
AI3-18994
Acide nicotinique [INN-French]
Acido nicotinico [INN-Spanish]
Acidum nicotinicum
Acidum nicotinicum [INN-Latin]
Akotin
Apelagrin
BRN 0109591
Bionic
CCRIS 1902
Caswell No. 598
Daskil
Davitamon PP
Diacin
Direktan
EINECS 200-441-0
EPA Pesticide Chemical Code 056701
Efacin
Enduracin
HSDB 3134
Kyselina nikotinova [Czech]
Linic
NAH
NICO
NICOTINIC ACID
NSC 169454
Naotin
Niac
Niacin
Niacin [USAN]
Niaspan
Nicacid
Nicagin
Nicamin
Nicangin
Nico-400
Nico-span
Nicobid
Nicocap
Nicocidin
Nicocrisina
Nicodan
Nicodelmine
Nicodon
Nicolar
Niconacid
Niconat
Niconazid
Nicorol
Nicosan 3
Nicoside
Nicosyl
Nicotamin
Nicotene
Nicotil
Nicotine acid
Nicotinipca
Nicotinsaure [German]
Nicovasan
Nicovasen
Nicyl
Nipellen
Nyclin
Pellagramin
Pellagrin
Pelonin
Peviton
Pyridine-3-carboxylic acid
Pyridine-beta-carboxylic acid
Pyridine-carboxylique-3 [French]
Pyridinecarboxylic acid, 3-
S115
SK-Niacin
SR 4390
Slo-niacin
Tega-Span
Tinic
Vitaplex N
Wampocap

> <PUBCHEM_GENERIC_REGISTRY_NAME>
10361-13-4
123574-58-3
16518-17-5
1976-28-9
28029-53-0
28029-54-1
36321-41-2
3789-96-6
53890-72-5
54-86-4
59-67-6
636-79-3
7069-06-9
823-77-8
99148-57-9

> <PUBCHEM_XREF_EXT_ID>
000059676

> <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=000059676

> <PUBCHEM_CID_ASSOCIATIONS>
938  1

> <PUBCHEM_BONDANNOTATIONS>
1  2  8
1  3  8
2  5  8
3  7  8
4  5  8
4  7  8

$$$$