EPJ
  Mrv0541 02241213362D          

 17 19  0  0  0  0            999 V2000
   -0.1763    0.0910    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1890    0.7515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8293    1.2017    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6248    0.7364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3297    0.1110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5992    0.4813    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6693    2.0171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7709   -0.4809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5729   -1.2818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1675   -1.8537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9601   -1.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5547   -2.1966    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1581   -0.8238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5635   -0.2519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6394    0.4467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0059    1.7583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5984   -0.1026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  1  0  0  0
  1 15  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 16  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 17  1  1  0  0  0
  8  9  2  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07720

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CC[C@@]([H])(N1)[C@]([H])(C2)C1=CC=C(Cl)N=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H13ClN2/c12-11-4-1-7(6-13-11)9-5-8-2-3-10(9)14-8/h1,4,6,8-10,14H,2-3,5H2/t8-,9+,10+/m0/s1

> <INCHI_KEY>
NLPRAJRHRHZCQQ-IVZWLZJFSA-N

> <FORMULA>
C11H13ClN2

> <MOLECULAR_WEIGHT>
208.687

> <EXACT_MASS>
208.076726133

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9997116110623466

> <JCHEM_AVERAGE_POLARIZABILITY>
22.065925500130774

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2R,4S)-2-(6-chloropyridin-3-yl)-7-azabicyclo[2.2.1]heptane

> <ALOGPS_LOGP>
1.98

> <JCHEM_LOGP>
1.8435768270000001

> <ALOGPS_LOGS>
-2.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.53983127735407

> <JCHEM_POLAR_SURFACE_AREA>
24.92

> <JCHEM_REFRACTIVITY>
57.391600000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.67e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB07720

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Epibatidine

> <SYNONYMS>
(+)-epibatidine; (1R,2R,4S)-epibatidine

$$$$