Mrv1572004221606132D          

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M  END
> <DATABASE_ID>
DBSALT001069

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]\C(=C(\[H])C(O)=O)C(O)=O.CCCCCCCN(CC)CCCC(O)C1=CC=C(NS(C)(=O)=O)C=C1.CCCCCCCN(CC)CCCC(O)C1=CC=C(NS(C)(=O)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/2C20H36N2O3S.C4H4O4/c2*1-4-6-7-8-9-16-22(5-2)17-10-11-20(23)18-12-14-19(15-13-18)21-26(3,24)25;5-3(6)1-2-4(7)8/h2*12-15,20-21,23H,4-11,16-17H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;;2-1+

> <INCHI_KEY>
PCIOHQNIRPWFMV-WXXKFALUSA-N

> <FORMULA>
C44H76N4O10S2

> <MOLECULAR_WEIGHT>
885.23

> <EXACT_MASS>
884.500287011

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
136

> <JCHEM_AVERAGE_POLARIZABILITY>
46.38595109041927

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-but-2-enedioic acid; bis(N-(4-{4-[ethyl(heptyl)amino]-1-hydroxybutyl}phenyl)methanesulfonamide)

> <ALOGPS_LOGP>
4.72

> <JCHEM_LOGP>
2.5426521951915055

> <ALOGPS_LOGS>
-4.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.462657225568144

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.720054597587202

> <JCHEM_PKA_STRONGEST_BASIC>
10.396987315808701

> <JCHEM_POLAR_SURFACE_AREA>
69.64

> <JCHEM_REFRACTIVITY>
109.18159999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
28

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.73e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fumaric acid; bis(ibutilide)

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001069

> <NAME>
Ibutilide fumarate

> <DRUG_DRUGBANK_ID>
DB00308

> <DRUG_NAME>
Ibutilide

> <CAS_NUMBER>
122647-32-9

> <UNII>
9L5X4M5L6I

$$$$