Mrv1652305311613062D          

 14 15  0  0  1  0            999 V2000
    1.2991   -0.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1637   -1.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4186   -0.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387   -1.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512   -0.0616    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0837   -0.5465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    2.0009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    2.4134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4863    0.3129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  3  1  0  0  0  0
  7  2  1  0  0  0  0
  9  4  1  0  0  0  0
  9  8  2  0  0  0  0
 10  5  1  0  0  0  0
 10  9  1  6  0  0  0
 11  1  1  0  0  0  0
 11  6  1  0  0  0  0
 11 10  1  0  0  0  0
 12  7  2  0  0  0  0
 12  8  1  0  0  0  0
 13 12  2  0  0  0  0
 10 14  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM042495

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@]1(CCCN1C)C1=CN(=O)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H14N2O/c1-11-6-3-5-10(11)9-4-2-7-12(13)8-9/h2,4,7-8,10H,3,5-6H2,1H3/t10-/m0/s1

> <INCHI_KEY>
YHXKVHQFWVYXIC-JTQLQIEISA-N

> <FORMULA>
C10H14N2O

> <MOLECULAR_WEIGHT>
178.235

> <EXACT_MASS>
178.110613079

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
19.59580116721456

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(2S)-1-methylpyrrolidin-2-yl]-1lambda5-pyridin-1-one

> <ALOGPS_LOGP>
-0.51

> <JCHEM_LOGP>
-0.09762223500000022

> <ALOGPS_LOGS>
-1.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.959287587104336

> <JCHEM_POLAR_SURFACE_AREA>
28.700000000000003

> <JCHEM_REFRACTIVITY>
53.344500000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.89e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(2S)-1-methylpyrrolidin-2-yl]-1lambda5-pyridin-1-one

> <JCHEM_VEBER_RULE>
1

> <NAME>
Nicotine N-oxide

$$$$