854023
  -OEChem-10051721073D

 27 29  0     1  0  0  0  0  0999 V2000
   -4.8837   -0.5192    0.1452 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1693   -1.2869    0.3755 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3804   -1.1849    0.0531 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8137   -0.5433   -0.8500 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7781   -0.1549    1.0934 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9467    0.5998   -0.2734 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5921    0.8142    1.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1878    0.0066   -1.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8411    0.3109    0.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5475    0.3683   -0.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4360    1.4336   -0.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0605   -0.9095   -0.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8016    1.1903   -0.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2190   -0.1250    0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3374   -1.1400   -1.6320 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1700   -0.3928    2.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0950    1.4971   -0.8901 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9118    1.8531    1.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9051    0.5601    1.9320 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1189    0.8976   -1.8891 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7716   -0.7505   -1.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7667   -0.2664    0.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0809    1.3734    0.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8743   -1.9941    0.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0794    2.4552   -0.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4350   -1.7936   -0.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5069    2.0144   -0.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 24  1  0  0  0  0
  3 12  1  0  0  0  0
  3 14  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 14  1  0  0  0  0
 13 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07720

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/NLPRAJRHRHZCQQ-IVZWLZJFSA-N/SDF?record_type=3d

> <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

$$$$