Mrv0541 02231218522D          

 12 13  0  0  0  0            999 V2000
    2.8046   -1.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6296   -1.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8846   -2.6234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2171   -3.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5497   -2.6234    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.7651   -2.8783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2171   -3.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9316   -4.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9316   -5.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2171   -5.5833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5027   -5.1708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5027   -4.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  1  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  4  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 12  7  1  0  0  0  0
M  CHG  1   5   1
M  END
> <DATABASE_ID>
DBMET00516

> <DATABASE_NAME>
drugbank

> <SMILES>
C[N+]1=CCCC1C1=CC=CN=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H13N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6-8,10H,3,5H2,1H3/q+1

> <INCHI_KEY>
GTQXYYYOJZZJHL-UHFFFAOYSA-N

> <FORMULA>
C10H13N2

> <MOLECULAR_WEIGHT>
161.2236

> <EXACT_MASS>
161.107873426

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0028864386297203

> <JCHEM_AVERAGE_POLARIZABILITY>
18.13680466800369

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-methyl-2-(pyridin-3-yl)-3,4-dihydro-2H-pyrrol-1-ium

> <ALOGPS_LOGP>
-1.95

> <JCHEM_LOGP>
-2.8685199051384123

> <ALOGPS_LOGS>
-2.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
4.461617705167328

> <JCHEM_POLAR_SURFACE_AREA>
15.9

> <JCHEM_REFRACTIVITY>
59.8049

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.14e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBMET00516

> <NAME>
Nicotine imine

$$$$