Mrv1909 12231917132D          

 52 53  0  0  0  0            999 V2000
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    8.4279    0.7232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DBSALT001670

> <DATABASE_NAME>
drugbank

> <SMILES>
OS(=O)(=O)CCS(O)(=O)=O.CCN(CC)CCOC(=O)C1(CCCC1)C1=CC=CC=C1.CCN(CC)CCOC(=O)C1(CCCC1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/2C18H27NO2.C2H6O6S2/c2*1-3-19(4-2)14-15-21-17(20)18(12-8-9-13-18)16-10-6-5-7-11-16;3-9(4,5)1-2-10(6,7)8/h2*5-7,10-11H,3-4,8-9,12-15H2,1-2H3;1-2H2,(H,3,4,5)(H,6,7,8)

> <INCHI_KEY>
BANIDACEBXZGNK-UHFFFAOYSA-N

> <FORMULA>
C38H60N2O10S2

> <MOLECULAR_WEIGHT>
769.02

> <EXACT_MASS>
768.368938488

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
112

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9892045124899405

> <JCHEM_AVERAGE_POLARIZABILITY>
34.19527788442783

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
bis(2-(diethylamino)ethyl 1-phenylcyclopentane-1-carboxylate); ethane-1,2-disulfonic acid

> <ALOGPS_LOGP>
4.31

> <JCHEM_LOGP>
4.013560600666666

> <ALOGPS_LOGS>
-3.82

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.962043829548204

> <JCHEM_POLAR_SURFACE_AREA>
29.54

> <JCHEM_REFRACTIVITY>
86.12630000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.37e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(4-fluorophenyl)-4-[(10R,15S)-4-methyl-1,4,12-triazatetracyclo[7.6.1.0^{5,16}.0^{10,15}]hexadeca-5(16),6,8-trien-12-yl]butan-1-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001670

> <NAME>
Caramiphen edisylate

> <DRUG_DRUGBANK_ID>
DB11504

> <DRUG_NAME>
Caramiphen

> <CAS_NUMBER>
125-86-0

> <UNII>
09TQU5PG95

$$$$