Mrv1652306031609502D          

 23 27  0  0  0  0            999 V2000
    6.1696    1.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8496    5.7724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3812    1.5109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2448    5.2113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3531    2.5584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6379    5.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7764    2.0720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4284    4.4070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0498    3.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6373    4.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1350    2.9286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9869    2.7911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1350    2.1036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9869    2.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5639    2.1036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7484    3.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8215    4.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8494    3.3411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9600    2.8763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2167    4.1638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5639    2.9286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8494    1.6911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2784    3.3411    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
 10  9  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 16  5  2  0  0  0  0
 16  9  1  0  0  0  0
 17  6  2  0  0  0  0
 17 10  1  0  0  0  0
 18 11  1  0  0  0  0
 18 12  1  0  0  0  0
 19  7  2  0  0  0  0
 19 16  1  0  0  0  0
 20  8  2  0  0  0  0
 20 17  1  0  0  0  0
 21 15  1  0  0  0  0
 21 18  1  0  0  0  0
 22 13  1  0  0  0  0
 22 14  1  0  0  0  0
 22 15  1  0  0  0  0
 23 19  1  0  0  0  0
 23 20  1  0  0  0  0
 23 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13246

> <DATABASE_NAME>
drugbank

> <SMILES>
C1CN2CCC1C(C2)N1C2=CC=CC=C2CCC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C21H24N2/c1-3-7-19-16(5-1)9-10-17-6-2-4-8-20(17)23(19)21-15-22-13-11-18(21)12-14-22/h1-8,18,21H,9-15H2

> <INCHI_KEY>
JCBQCKFFSPGEDY-UHFFFAOYSA-N

> <FORMULA>
C21H24N2

> <MOLECULAR_WEIGHT>
304.437

> <EXACT_MASS>
304.193948781

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
35.0317605442023

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{1-azabicyclo[2.2.2]octan-3-yl}-2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaene

> <ALOGPS_LOGP>
4.49

> <JCHEM_LOGP>
4.575613535333334

> <ALOGPS_LOGS>
-4.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.714003803553037

> <JCHEM_POLAR_SURFACE_AREA>
6.48

> <JCHEM_REFRACTIVITY>
95.69139999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.73e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{1-azabicyclo[2.2.2]octan-3-yl}-2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaene

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB13246

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Quinupramine

> <SYNONYMS>
Quinupramine

$$$$