Mrv0541 02231218562D          

 11 12  0  0  0  0            999 V2000
    0.5004    0.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2105   -0.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5866    1.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2561   -0.0483    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9214    0.2933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2105   -0.9455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3941    1.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8082    0.5659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6391   -0.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9214   -1.3596    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6391   -0.9455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  9 11  2  0  0  0  0
  7  8  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00520

> <DATABASE_NAME>
drugbank

> <SMILES>
C1CNC(C1)C1=CC=CN=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H12N2/c1-3-8(7-10-5-1)9-4-2-6-11-9/h1,3,5,7,9,11H,2,4,6H2

> <INCHI_KEY>
MYKUKUCHPMASKF-UHFFFAOYSA-N

> <FORMULA>
C9H12N2

> <MOLECULAR_WEIGHT>
148.205

> <EXACT_MASS>
148.100048394

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9990772022504611

> <JCHEM_AVERAGE_POLARIZABILITY>
16.664988841293678

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(pyrrolidin-2-yl)pyridine

> <ALOGPS_LOGP>
0.66

> <JCHEM_LOGP>
0.7794867553333333

> <ALOGPS_LOGS>
-0.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.921444004927183

> <JCHEM_POLAR_SURFACE_AREA>
24.92

> <JCHEM_REFRACTIVITY>
44.3603

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.60e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBMET00520

> <NAME>
Nornicotine

> <UNII>
83H6L5QD8Z

$$$$