Mrv0541 02231219102D          

 13 14  0  0  0  0            999 V2000
   10.9738  -12.7139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7337  -15.4329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8606  -12.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7337  -14.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1156  -12.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4481  -15.8454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0356  -12.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1626  -14.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4481  -14.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4481  -13.3704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1626  -15.4329    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7807  -12.8855    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   11.2286  -13.4986    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2  4  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  5  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 11  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  CHG  2  12   1  13  -1
M  END
> <DATABASE_ID>
DBMET00533

> <DATABASE_NAME>
drugbank

> <SMILES>
C[N+]1([O-])CCCC1C1=CN=CC=C1

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

> <INCHI_KEY>
RWFBQHICRCUQJJ-UHFFFAOYSA-N

> <FORMULA>
C10H14N2O

> <MOLECULAR_WEIGHT>
178.231

> <EXACT_MASS>
178.11061308

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.002922095558249291

> <JCHEM_AVERAGE_POLARIZABILITY>
19.296003820812626

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
-1.07

> <JCHEM_LOGP>
0.038159509333333175

> <ALOGPS_LOGS>
-1.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.506828011656443

> <JCHEM_POLAR_SURFACE_AREA>
35.95

> <JCHEM_REFRACTIVITY>
51.6999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.16e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBMET00533

> <NAME>
Nicotine-1'-N-oxide

$$$$