Mrv1652309042000222D          

  9  9  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4168

> <DATABASE_NAME>
t3db

> <SMILES>
NC(=O)C1=CC=CN=C1

> <INCHI_IDENTIFIER>
InChI=1S/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9)

> <INCHI_KEY>
DFPAKSUCGFBDDF-UHFFFAOYSA-N

> <FORMULA>
C6H6N2O

> <MOLECULAR_WEIGHT>
122.1246

> <EXACT_MASS>
122.048012824

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
11.711267443233845

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
pyridine-3-carboxamide

> <ALOGPS_LOGP>
-0.45

> <JCHEM_LOGP>
-0.3937863166666665

> <ALOGPS_LOGS>
-0.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.38576188771524

> <JCHEM_PKA_STRONGEST_BASIC>
3.634895404358332

> <JCHEM_POLAR_SURFACE_AREA>
55.980000000000004

> <JCHEM_REFRACTIVITY>
32.979499999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.01e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nicotinamide

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4168

> <NAME>
Niacinamide

> <CAS>
98-92-0

> <SYNONYMS>
3-Carbamoylpyridine; 3-Pyridinecarboxamide; 3-Pyridinecarboxylic acid amide; Acid amide; Amid kyseliny nikotinove; Amide PP; Aminicotin; Amixicotyn; Amnicotin; Austrovit PP; b-Pyridinecarboxamide; Benicot; beta-Pyridinecarboxamide; Delonin Amide; Dipegyl; Dipigyl; Endobion; Factor pp; Hansamid; Inovitan PP; m-(Aminocarbonyl)pyridine; Mediatric; NAM; Nandervit-N; Niacevit; Niamide; Niavit PP; Nicamide; Nicamina; Nicamindon; Nicasir; Nicobion; Nicofort; Nicogen; Nicomidol; Nicosan 2; Nicosylamide; Nicota; Nicotamide; Nicotilamide; Nicotililamido; Nicotinamida; Nicotinamide; Nicotinamidum; Nicotine acid amide; Nicotine amide; Nicotinic acid amide; Nicotinic amide; Nicotinsaureamid; Nicotol; Nicotylamide; Nicotylamidum; Nicovel; Nicovit; Nicovitina; Nicovitol; Nicozymin; Nictoamide; Niko-tamin; Nikotinamid; Nikotinsaeureamid; Niocinamide; Niozymin; Papulex; Pelmin; Pelmine; Pelonin amide; PP-Faktor; Propamine A; Pyridine-3-carboxylic acid amide; Savacotyl; Vi-Nicotyl; Vi-noctyl; Vitamin B3; Vitamin PP; Witamina PP

> <TYPES>
Organic Compound; Amine; Amide; Ester; Food Toxin; Metabolite; Uremic Toxin; Household Toxin; Natural Compound

$$$$