Mrv1572004121620422D          

 40 44  0  0  0  0            999 V2000
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    0.9879   -1.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5754   -1.0742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4131    0.8532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8361    0.9907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5552    1.6782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6986    0.4407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6620   -1.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9841    1.6782    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.9841    0.8532    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2697   -0.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2697    0.4407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6986    2.0907    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9841   -0.7967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8015   -0.4612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3026   -0.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8736    0.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5881   -1.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  2  0  0  0  0
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  5  1  1  0  0  0  0
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  9  3  1  0  0  0  0
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 18 39  1  6  0  0  0
 21 40  1  1  0  0  0
M  END
> <DATABASE_ID>
DBSALT001881

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CC=C(C=C1)S(O)(=O)=O.[H][C@@]1(CC2=CN=CC=C2)N2CCC(CC2)[C@@]1([H])N=C(O)C1=CC2=CC=CC=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C22H23N3O2.C7H8O3S/c26-22(20-13-17-5-1-2-6-19(17)27-20)24-21-16-7-10-25(11-8-16)18(21)12-15-4-3-9-23-14-15;1-6-2-4-7(5-3-6)11(8,9)10/h1-6,9,13-14,16,18,21H,7-8,10-12H2,(H,24,26);2-5H,1H3,(H,8,9,10)/t18-,21+;/m0./s1

> <INCHI_KEY>
YDJXUVIIXSFVOJ-OZYANKIXSA-N

> <FORMULA>
C29H31N3O5S

> <MOLECULAR_WEIGHT>
533.64

> <EXACT_MASS>
533.198442284

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
40.02969963242704

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-methylbenzene-1-sulfonic acid; N-[(2S,3R)-2-[(pyridin-3-yl)methyl]-1-azabicyclo[2.2.2]octan-3-yl]-1-benzofuran-2-carboximidic acid

> <ALOGPS_LOGP>
2.76

> <JCHEM_LOGP>
1.11497660689961

> <ALOGPS_LOGS>
-3.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.4224058224158735

> <JCHEM_PKA_STRONGEST_BASIC>
8.222083938752839

> <JCHEM_POLAR_SURFACE_AREA>
61.86

> <JCHEM_REFRACTIVITY>
104.12460000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.15e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzofuran-2-carboximidic acid; toluenesulfonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001881

> <NAME>
Bradanicline tosylate

> <DRUG_DRUGBANK_ID>
DB06090

> <DRUG_NAME>
Bradanicline

> <CAS_NUMBER>
1111942-11-0

> <UNII>
3821HT7KCR

$$$$