Mrv1572004191601082D          

 17 17  0  0  0  0            999 V2000
   -1.3311   -0.7434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5935    1.5491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5335   -1.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5935    0.7241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7884   -0.9983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1210    1.9616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2915   -1.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8355    0.7241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1210    0.3116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1210   -0.5134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8355    1.5491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5464   -0.9983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4283    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4283   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6033    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2533   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4283   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  9  4  1  0  0  0  0
  9  8  2  0  0  0  0
 10  5  1  0  0  0  0
 10  9  1  0  0  0  0
 11  6  2  0  0  0  0
 11  8  1  0  0  0  0
 12  1  1  0  0  0  0
 12  7  1  0  0  0  0
 12 10  1  0  0  0  0
 17 13  1  0  0  0  0
 17 14  1  0  0  0  0
 17 15  2  0  0  0  0
 17 16  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM003986

> <DATABASE_NAME>
chemdb

> <SMILES>
OS(O)(=O)=O.CN1CCCC1C1=CN=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H14N2.H2O4S/c1-12-7-3-5-10(12)9-4-2-6-11-8-9;1-5(2,3)4/h2,4,6,8,10H,3,5,7H2,1H3;(H2,1,2,3,4)

> <INCHI_KEY>
YHRJAJWWHFGBMV-UHFFFAOYSA-N

> <FORMULA>
C10H16N2O4S

> <MOLECULAR_WEIGHT>
260.31

> <EXACT_MASS>
260.083078177

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
18.656064001191073

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(1-methylpyrrolidin-2-yl)pyridine; sulfuric acid

> <ALOGPS_LOGP>
0.87

> <JCHEM_LOGP>
1.1625346926666664

> <ALOGPS_LOGS>
-0.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <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>
nicotine; sulfuric acid

> <JCHEM_VEBER_RULE>
1

> <NAME>
Nicotine sulfate

> <CAS>
65-30-5

$$$$