Mrv1572004221606562D          

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M  END
> <DATABASE_ID>
DBSALT000916

> <DATABASE_NAME>
drugbank

> <SMILES>
CS(O)(=O)=O.CS(O)(=O)=O.FC1=CC=C(C=C1)C(N1CCN(CC1)C1=NC(NC(N1)=NCC=C)=NCC=C)C1=CC=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H29F2N7.2CH4O3S/c1-3-13-29-24-31-25(30-14-4-2)33-26(32-24)35-17-15-34(16-18-35)23(19-5-9-21(27)10-6-19)20-7-11-22(28)12-8-20;2*1-5(2,3)4/h3-12,23H,1-2,13-18H2,(H2,29,30,31,32,33);2*1H3,(H,2,3,4)

> <INCHI_KEY>
MRDBGMJEPGXQHJ-UHFFFAOYSA-N

> <FORMULA>
C28H37F2N7O6S2

> <MOLECULAR_WEIGHT>
669.76

> <EXACT_MASS>
669.221480613

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
51.141415342901

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(4-{4-[bis(4-fluorophenyl)methyl]piperazin-1-yl}-6-[(prop-2-en-1-yl)imino]-1,2,5,6-tetrahydro-1,3,5-triazin-2-ylidene)prop-2-en-1-amine; bis(methanesulfonic acid)

> <ALOGPS_LOGP>
3.54

> <JCHEM_LOGP>
4.987410199

> <ALOGPS_LOGS>
-4.41

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
18.003985365860178

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.487762454661649

> <JCHEM_PKA_STRONGEST_BASIC>
6.889006535755047

> <JCHEM_POLAR_SURFACE_AREA>
67.61999999999999

> <JCHEM_REFRACTIVITY>
134.58759999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.84e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
almitrin; bis(methanesulfonic acid)

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000916

> <NAME>
Almitrine mesylate

> <DRUG_DRUGBANK_ID>
DB01430

> <DRUG_NAME>
Almitrine

> <CAS_NUMBER>
29608-49-9

> <UNII>
6RY6V6XM8T

$$$$