Mrv1652302242018342D          

 15 15  0  0  0  0            999 V2000
   25.0071  -14.9725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.0071  -15.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7215  -16.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4361  -15.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1505  -16.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8650  -15.7975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.8650  -14.9725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5794  -16.2101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.2939  -15.7975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2926  -16.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2926  -17.0351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5782  -17.4476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8637  -17.0351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8637  -16.2101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.5782  -15.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB028314

> <DATABASE_NAME>
foodb

> <SMILES>
CN(CCCC(=O)C1=CN=CC=C1)N=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H13N3O2/c1-13(12-15)7-3-5-10(14)9-4-2-6-11-8-9/h2,4,6,8H,3,5,7H2,1H3

> <INCHI_KEY>
FLAQQSHRLBFIEZ-UHFFFAOYSA-N

> <FORMULA>
C10H13N3O2

> <MOLECULAR_WEIGHT>
207.2291

> <EXACT_MASS>
207.100776675

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
21.119555418078534

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[methyl(nitroso)amino]-1-(pyridin-3-yl)butan-1-one

> <ALOGPS_LOGP>
0.33

> <JCHEM_LOGP>
0.5788376940000002

> <ALOGPS_LOGS>
-2.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.4709973788

> <JCHEM_PKA_STRONGEST_BASIC>
3.955183166091193

> <JCHEM_POLAR_SURFACE_AREA>
62.63

> <JCHEM_REFRACTIVITY>
57.249700000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.09e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nnk (carcinogen)

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB028314

> <GENERIC_NAME>
4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanone

$$$$