Mrv1533007131513522D          

 33 35  0  0  1  0            999 V2000
    2.0685   -2.7865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4723    0.5682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9209   -1.9748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1441   -1.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9645   -0.6264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2141   -0.9693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0428    0.1949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5420   -0.4908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3707    0.6733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0551   -1.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8690   -0.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8690    0.8127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1553    1.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6203    0.3304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5110    0.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9482    0.8089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6733   -0.8575    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6733    0.9963    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3183   -0.3431    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3183    0.4819    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1694    0.4530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4416    0.0694    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.5677    2.1838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1912    1.2777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3999    0.0355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0328    0.0694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3899    0.0000    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
    0.0851   -0.6372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7235    1.0908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0343   -1.5993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8569    1.8006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7830   -1.0248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7830    1.1635    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 10  4  1  0  0  0  0
 14  8  2  0  0  0  0
 14  9  1  0  0  0  0
 15 11  1  0  0  0  0
 15 12  1  0  0  0  0
 16 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 11  1  0  0  0  0
 18 12  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 16  1  0  0  0  0
 22  2  1  0  0  0  0
 22 10  1  0  0  0  0
 22 17  1  0  0  0  0
 22 18  1  0  0  0  0
 23 13  1  0  0  0  0
 24 21  2  0  0  0  0
 25 15  1  0  0  0  0
 25 21  1  0  0  0  0
 26 19  1  0  0  0  0
 26 20  1  0  0  0  0
 28 15  1  0  0  0  0
 29 16  1  0  0  0  0
 17 30  1  1  0  0  0
 18 31  1  6  0  0  0
 19 32  1  6  0  0  0
 20 33  1  6  0  0  0
M  CHG  2  22   1  27  -1
M  END
> <DATABASE_ID>
CHEM029113

> <DATABASE_NAME>
chemdb

> <SMILES>
[Br-].[H]C(CO)(C(=O)OC1([H])C[C@@]2([H])[C@@]3([H])O[C@@]3([H])[C@]([H])(C1)[N+]2(C)CCCC)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H30NO4.BrH/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;1H/q+1;/p-1/t15?,16?,17-,18-,19-,20+,22?;/m0./s1

> <INCHI_KEY>
HOZOZZFCZRXYEK-GXLSIKBRSA-M

> <FORMULA>
C21H30BrNO4

> <MOLECULAR_WEIGHT>
440.378

> <EXACT_MASS>
439.135821

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
0.0

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,4S,5S)-9-butyl-7-[(3-hydroxy-2-phenylpropanoyl)oxy]-9-methyl-3-oxa-9-azatricyclo[3.3.1.0²,⁴]nonan-9-ium bromide

> <ALOGPS_LOGP>
-0.60

> <JCHEM_LOGP>
-1.9434853068050792

> <ALOGPS_LOGS>
-5.42

> <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>
1.66e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,4S,5S)-9-butyl-7-[(3-hydroxy-2-phenylpropanoyl)oxy]-9-methyl-3-oxa-9-azatricyclo[3.3.1.0²,⁴]nonan-9-ium bromide

> <JCHEM_VEBER_RULE>
0

> <NAME>
Sporamin

$$$$