Mrv1652305201900032D          

 12 13  0  0  0  0            999 V2000
   27.6139  -13.1005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.4704  -14.3380    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.8994  -12.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3283  -12.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8994  -11.8629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3283  -11.8629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6139  -11.4504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1850  -13.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1850  -13.9255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7559  -13.9255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4704  -12.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7559  -13.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  2  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D3108

> <DATABASE_NAME>
t3db

> <SMILES>
C1CCC(NC1)C1=CN=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H14N2/c1-2-7-12-10(5-1)9-4-3-6-11-8-9/h3-4,6,8,10,12H,1-2,5,7H2

> <INCHI_KEY>
MTXSIJUGVMTTMU-UHFFFAOYSA-N

> <FORMULA>
C10H14N2

> <MOLECULAR_WEIGHT>
162.2316

> <EXACT_MASS>
162.115698458

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
18.710686600754574

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(piperidin-2-yl)pyridine

> <ALOGPS_LOGP>
0.90

> <JCHEM_LOGP>
1.2240554203333331

> <ALOGPS_LOGS>
-1.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.997605501479326

> <JCHEM_POLAR_SURFACE_AREA>
24.92

> <JCHEM_REFRACTIVITY>
48.96130000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.90e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
anabasine

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3108

> <NAME>
Anabasine

> <CAS>
13078-04-1

> <SYNONYMS>
(+-)-Anabasine; (+/-)-Anabasine; (-)-2-(3'-Pyridyl)piperidine; (-)-Anabasine; (S)-3-(2-Piperidinyl)pyridine; 2-(3'-Pyridyl) piperidine; 2-(3-Pyridinyl)piperidine; 3-(2-Piperidinyl)pyridine; Anabasin; Anabazin; DL-Anabasine; L-3-(2'-Piperidyl)pyridine; Neonicotine; Neonikotin; S-(-)-Anabasine

> <TYPES>
Organic Compound; Pesticide; Amine; Food Toxin; Plant Toxin; Metabolite; Natural Compound

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