Mrv1652306231722422D          

 25 29  0  0  1  0            999 V2000
    4.7720    1.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3240    2.0348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9881    1.3479    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2895    2.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8770    2.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0613    2.9533    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4565    2.3922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5181    1.5695    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1998    1.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8037    1.1570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8037    0.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5470   -0.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1517    0.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9401    0.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1237   -0.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5189   -1.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7305   -0.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2162   -1.4753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3912   -1.4753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8768   -0.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0604   -0.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4556    0.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6673    0.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4837   -0.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0884   -1.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  2  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  3  9  1  0  0  0  0
  8 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 11 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13466

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC1C2=CC=CC=C2CCC2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C23H27NO/c1-24-18-12-13-19(24)15-20(14-18)25-23-21-8-4-2-6-16(21)10-11-17-7-3-5-9-22(17)23/h2-9,18-20,23H,10-15H2,1H3/t18-,19+,20+

> <INCHI_KEY>
ZWPODSUQWXAZNC-PMOLBWCYSA-N

> <FORMULA>
C23H27NO

> <MOLECULAR_WEIGHT>
333.475

> <EXACT_MASS>
333.209264493

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
38.69038074962198

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3S,5S)-8-methyl-3-{tricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-2-yloxy}-8-azabicyclo[3.2.1]octane

> <ALOGPS_LOGP>
5.05

> <JCHEM_LOGP>
4.7485173493333335

> <ALOGPS_LOGS>
-5.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.551653468913269

> <JCHEM_POLAR_SURFACE_AREA>
12.47

> <JCHEM_REFRACTIVITY>
102.5206

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.88e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3S,5S)-8-methyl-3-{tricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-2-yloxy}-8-azabicyclo[3.2.1]octane

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB13466

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Deptropine

> <SYNONYMS>
deptropina; Deptropine

$$$$