BS1
  Mrv0541 02241213282D          

 29 33  0  0  0  0            999 V2000
   -2.1257   -1.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4496   -1.7438    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.7183   -2.5238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8964   -1.2946    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2764   -1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0463   -2.4525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6257   -1.7877    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7057   -0.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1220   -0.4318    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4104   -0.8402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9103   -0.1886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0939    0.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4489    1.1301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2656    0.7176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9801    1.1301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9801    1.9551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2656    2.3676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4489    1.9551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0939    2.4695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8982    2.2859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2562    1.5426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    1.6043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5436    0.9226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1856    0.1793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3630    0.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8982    0.7993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4803   -1.2998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1920   -1.9303    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0511    0.1478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 27  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 10  1  0  0  0  0
  7 28  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  6  0  0  0
  9 29  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 26  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  2  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
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 26  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
M  CHG  1   2   1
M  END
> <DATABASE_ID>
DB07494

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]12CC[C@]([H])(C[C@]([H])(C1)OC1C3=CC=CC=C3CCC3=C1C=CC=C3)[N+]2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C24H30NO/c1-25(2)19-13-14-20(25)16-21(15-19)26-24-22-9-5-3-7-17(22)11-12-18-8-4-6-10-23(18)24/h3-10,19-21,24H,11-16H2,1-2H3/q+1/t19-,20+,21-

> <INCHI_KEY>
BADPXOSJBUEVTR-WKCHPHFGSA-N

> <FORMULA>
C24H30NO

> <MOLECULAR_WEIGHT>
348.5011

> <EXACT_MASS>
348.232739587

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0000000000058356

> <JCHEM_AVERAGE_POLARIZABILITY>
40.98996643952604

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.31

> <JCHEM_LOGP>
0.5861807328615876

> <ALOGPS_LOGS>
-8.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
-4.2339185718381085

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
118.43420000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.76e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB07494

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(3-EXO)-3-(10,11-DIHYDRO-5H-DIBENZO[A,D][7]ANNULEN-5-YLOXY)-8,8-DIMETHYL-8-AZONIABICYCLO[3.2.1]OCTANE

$$$$