Mrv1909 12022015482D          

 33 36  0  0  0  0            999 V2000
    2.3405   -0.2223    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8180   -0.9475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7458   -1.0734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2756   -0.7633    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8101   -1.0734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3359   -0.7633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3588   -0.1117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7146    0.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8359    1.2120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5966    1.5166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2422    1.0094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1247    0.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7458   -1.8315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8565    0.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6685    1.2403    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9161    1.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1744    1.2339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9944    0.3650    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5168   -0.2223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0976    0.3650    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.5222    1.8315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5963    1.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3339    0.5985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0475    1.0141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7721    0.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7721   -0.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0524   -0.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3339   -0.2256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4825   -0.6243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1970   -0.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9115   -0.6243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6261   -0.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3359   -0.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  7  1  1  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
  7 12  2  0  0  0  0
  3 13  2  0  0  0  0
  1 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
  1 19  1  0  0  0  0
 18 20  1  1  0  0  0
 20 21  1  0  0  0  0
 20 22  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
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 15 20  1  1  0  0  0
M  CHG  1  20   1
M  END
> <DATABASE_ID>
DB15968

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCOC1=CC=C(C[N+]2(C)[C@H]3CC[C@@H]2C[C@@H](C3)OC(=O)[C@H](CO)C2=CC=CC=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H38NO4/c1-3-4-16-32-25-14-10-21(11-15-25)19-29(2)23-12-13-24(29)18-26(17-23)33-28(31)27(20-30)22-8-6-5-7-9-22/h5-11,14-15,23-24,26-27,30H,3-4,12-13,16-20H2,1-2H3/q+1/t23-,24+,26+,27-,29?/m1/s1

> <INCHI_KEY>
ALVDDLOWVXJXCD-OTSXCXJCSA-N

> <FORMULA>
C28H38NO4

> <MOLECULAR_WEIGHT>
452.614

> <EXACT_MASS>
452.279535128

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9999999929971204

> <JCHEM_AVERAGE_POLARIZABILITY>
52.17272443174847

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3R,5S)-8-[(4-butoxyphenyl)methyl]-3-{[(2S)-3-hydroxy-2-phenylpropanoyl]oxy}-8-methyl-8-azabicyclo[3.2.1]octan-8-ium

> <ALOGPS_LOGP>
3.41

> <JCHEM_LOGP>
0.29960526652825503

> <ALOGPS_LOGS>
-6.94

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
17.745739890069093

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.144456159136977

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7350534138528033

> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

> <JCHEM_REFRACTIVITY>
141.67940000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.60e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
butropium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15968

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Butropium

> <SALTS>
Butropium bromide

$$$$