184
  Mrv0541 02231214302D          

 12 13  0  0  1  0            999 V2000
    2.4347    1.0877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3876   -1.4598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1022    0.6028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7696    1.0877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5147    1.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6896    1.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1022   -0.2223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.8327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8166   -0.6348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3876   -0.6348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8166   -1.4598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1022   -1.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0799

> <DATABASE_NAME>
t3db

> <SMILES>
CN1CCCC1C1=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

> <INCHI_KEY>
SNICXCGAKADSCV-UHFFFAOYSA-N

> <FORMULA>
C10H14N2

> <MOLECULAR_WEIGHT>
162.2316

> <EXACT_MASS>
162.115698458

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
18.6152877327242

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <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>
8.861872125269352

> <JCHEM_POLAR_SURFACE_AREA>
16.130000000000003

> <JCHEM_REFRACTIVITY>
49.65500000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.33e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nicotine

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0799

> <NAME>
Nicotine

> <CAS>
54-11-5

> <SYNONYMS>
(+-)-3-(1-Methyl-2-pyrrolidinyl)pyridine; (+-)-Nicotine; (R,S)-nicotine; (RS)-nicotine; (±)-Nicotine; Habitrol; L-Nicotine; Nicoderm; Nicoderm CQ; Nicorette; Nicotin; Nicotine Alkaloid; Nicotrol; Nikotin

> <TYPES>
Organic Compound; Pesticide; Amine; Insecticide; Drug; Anti-Craving Agent; Autonomic Agent; Central Nervous System Agent; Ganglionic Stimulant; Nicotinic Agonist; Food Toxin; Appetite Depressant; Metabolite; Household Toxin; Natural Compound

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