Mrv0541 02241201472D          

 15 15  0  0  0  0            999 V2000
   14.8750   -8.9588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1605   -8.5463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4460   -8.9588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7315   -8.5463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0171   -8.9588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3026   -8.5463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3026   -7.7213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5881   -8.9588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5881   -9.7838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8737  -10.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1592   -9.7838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1592   -8.9588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8737   -8.5463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1605   -7.7213    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4460   -7.3088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 14  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  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 14 15  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00613

> <DATABASE_NAME>
drugbank

> <SMILES>
CN(CCCC(=O)C1=CC=CN=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_NEUTRAL_MICROSPECIES_CHARGE>
0.0010848599531078397

> <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_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.15122751130521

> <JCHEM_PKA_STRONGEST_BASIC>
4.264591432850574

> <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>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00613

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

> <UNII>
7S395EDO61

$$$$