Mrv1572004221603252D          

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M  END
> <DATABASE_ID>
DBSALT000967

> <DATABASE_NAME>
drugbank

> <SMILES>
OCCS(O)(=O)=O.OCCS(O)(=O)=O.NC(=N)C1=CC=C(OCCCCCOC2=CC=C(C=C2)C(N)=N)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H24N4O2.2C2H6O4S/c20-18(21)14-4-8-16(9-5-14)24-12-2-1-3-13-25-17-10-6-15(7-11-17)19(22)23;2*3-1-2-7(4,5)6/h4-11H,1-3,12-13H2,(H3,20,21)(H3,22,23);2*3H,1-2H2,(H,4,5,6)

> <INCHI_KEY>
YBVNFKZSMZGRAD-UHFFFAOYSA-N

> <FORMULA>
C23H36N4O10S2

> <MOLECULAR_WEIGHT>
592.68

> <EXACT_MASS>
592.187285723

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
38.99876740934375

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
bis(2-hydroxyethane-1-sulfonic acid); 4-{[5-(4-carbamimidoylphenoxy)pentyl]oxy}benzene-1-carboximidamide

> <ALOGPS_LOGP>
1.32

> <JCHEM_LOGP>
2.322452181

> <ALOGPS_LOGS>
-4.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
12.127523837671148

> <JCHEM_POLAR_SURFACE_AREA>
118.20000000000002

> <JCHEM_REFRACTIVITY>
120.5294

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.36e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pentamidine; bis(sodium isethionate)

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000967

> <NAME>
Pentamidine isethionate

> <DRUG_DRUGBANK_ID>
DB00738

> <DRUG_NAME>
Pentamidine

> <CAS_NUMBER>
140-64-7

> <UNII>
V2P3K60DA2

$$$$