Mrv0541 02231218522D          

 13 14  0  0  0  0            999 V2000
    3.3444   -1.6341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1694   -1.6341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4243   -2.4187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7569   -2.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0895   -2.4187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3049   -2.6737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7569   -3.7286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4713   -4.1411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4713   -4.9661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7569   -5.3786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0424   -4.9661    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.0424   -4.1411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3280   -5.3786    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  1  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
 13 11  1  0  0  0  0
M  CHG  1  11   1
M  END
> <DATABASE_ID>
DBMET00515

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1CCCC1C1=CC=C[N+](C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H17N2/c1-12-7-3-5-10(9-12)11-6-4-8-13(11)2/h3,5,7,9,11H,4,6,8H2,1-2H3/q+1

> <INCHI_KEY>
HIOROZIUERMMRQ-UHFFFAOYSA-N

> <FORMULA>
C11H17N2

> <MOLECULAR_WEIGHT>
177.2661

> <EXACT_MASS>
177.139173554

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.8493026204534342

> <JCHEM_AVERAGE_POLARIZABILITY>
21.158684751901678

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-methyl-3-(1-methylpyrrolidin-2-yl)pyridin-1-ium

> <ALOGPS_LOGP>
-3.01

> <JCHEM_LOGP>
-2.7808336671384115

> <ALOGPS_LOGS>
-3.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
7.750956763566075

> <JCHEM_POLAR_SURFACE_AREA>
7.12

> <JCHEM_REFRACTIVITY>
55.8104

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.42e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBMET00515

> <NAME>
N-Methylnicotinium

$$$$