Mrv1718011211715522D          

 26 29  0  0  0  0            999 V2000
    2.5066   -0.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1972   -0.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1972    0.4411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5130    0.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8289    0.4476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8224   -0.3388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1446    0.8440    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1446    1.6305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4604    0.4540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8289    2.0270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4604   -0.3324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2174    0.8440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3915    0.7353    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5539   -0.9399    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5858    0.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9143   -0.4092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9335    0.4284    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3723   -0.7673    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7432   -0.0256    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1972   -0.7161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5347    0.1214    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.1165   -0.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7098    0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2941   -0.5882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7098   -1.3108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2877   -2.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  7  1  0  0  0  0
  5  6  2  0  0  0  0
  7  9  1  0  0  0  0
  7  8  1  6  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 11  2  0  0  0  0
 17 12  1  6  0  0  0
 13 19  1  0  0  0  0
 13 15  1  0  0  0  0
 13 21  1  1  0  0  0
 14 18  1  0  0  0  0
 14 16  1  0  0  0  0
 14 21  1  1  0  0  0
 15 17  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  1  0  0  0
 19 20  1  1  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  CHG  1  21   1
M  END
> <DATABASE_ID>
DB09300

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCC[N+]1(C)[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H30NO4/c1-3-4-10-22(2)17-11-15(12-18(22)20-19(17)26-20)25-21(24)16(13-23)14-8-6-5-7-9-14/h5-9,15-20,23H,3-4,10-13H2,1-2H3/q+1/t15-,16-,17-,18+,19-,20+,22?/m1/s1

> <INCHI_KEY>
YBCNXCRZPWQOBR-WVHCHWADSA-N

> <FORMULA>
C21H30NO4

> <MOLECULAR_WEIGHT>
360.473

> <EXACT_MASS>
360.21693487

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
39.824565510192556

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,4S,5S,7R)-9-butyl-7-{[(2S)-3-hydroxy-2-phenylpropanoyl]oxy}-9-methyl-3-oxa-9-azatricyclo[3.3.1.0^{2,4}]nonan-9-ium

> <ALOGPS_LOGP>
0.79

> <JCHEM_LOGP>
-1.9434853068050792

> <ALOGPS_LOGS>
-5.29

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.145739794476043

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7350534138961775

> <JCHEM_POLAR_SURFACE_AREA>
59.06

> <JCHEM_REFRACTIVITY>
109.50849999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.01e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,4S,5S,7R)-9-butyl-7-{[(2S)-3-hydroxy-2-phenylpropanoyl]oxy}-9-methyl-3-oxa-9-azatricyclo[3.3.1.0^{2,4}]nonan-9-ium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB09300

> <SECONDARY_ACCESSION_NUMBERS>
DB11535

> <DRUG_GROUPS>
approved; investigational; vet_approved

> <GENERIC_NAME>
Butylscopolamine

> <SYNONYMS>
butilescopolamina; N-butylscopolammonium; N-butylscopolammonium cation; N-butylscopolammonium ion

> <PRODUCTS>
Accel-hyoscine; Buscopan; Buscopan Sup 10mg; Hyoscine Butylbromide Injection; Hyoscine Butylbromide Injection BP

> <SALTS>
Butylscopolamine bromide

$$$$