Mrv0541 02231219172D          

 12 13  0  0  1  0            999 V2000
   10.6821   -8.1129    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0068   -8.5842    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2541   -8.2465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5471   -7.0119    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2541   -7.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3504   -8.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6821   -7.2722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2741   -9.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1077   -9.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5471   -8.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8330   -7.4199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8330   -8.2465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  6  1  1  0  0  0  0
  7  1  1  0  0  0  0
  2  3  1  1  0  0  0
  8  2  1  0  0  0  0
  5  3  2  0  0  0  0
 10  3  1  0  0  0  0
  5  4  1  0  0  0  0
 11  4  2  0  0  0  0
  9  6  1  0  0  0  0
  9  8  1  0  0  0  0
 12 10  2  0  0  0  0
 12 11  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00539

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1CCC[C@H]1C1=CN=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1

> <INCHI_KEY>
SNICXCGAKADSCV-JTQLQIEISA-N

> <FORMULA>
C10H14N2

> <MOLECULAR_WEIGHT>
162.2316

> <EXACT_MASS>
162.115698458

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9744826745286677

> <JCHEM_AVERAGE_POLARIZABILITY>
18.589098097139342

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(2S)-1-methylpyrrolidin-2-yl]pyridine

> <ALOGPS_LOGP>
0.87

> <JCHEM_LOGP>
1.1625346926666664

> <ALOGPS_LOGS>
-0.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.57718555213823

> <JCHEM_POLAR_SURFACE_AREA>
16.130000000000003

> <JCHEM_REFRACTIVITY>
49.655

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.33e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBMET00539

> <NAME>
Nicotine

$$$$