Mrv1572004221604512D          

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M  END
> <DATABASE_ID>
DBSALT001948

> <DATABASE_NAME>
drugbank

> <SMILES>
CS(O)(=O)=O.COC1=C(OC)C=C2C(=N)NC(=NC2=C1)N1CCN(CC1)C(=O)C1COC2=CC=CC=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C23H25N5O5.CH4O3S/c1-30-18-11-14-15(12-19(18)31-2)25-23(26-21(14)24)28-9-7-27(8-10-28)22(29)20-13-32-16-5-3-4-6-17(16)33-20;1-5(2,3)4/h3-6,11-12,20H,7-10,13H2,1-2H3,(H2,24,25,26);1H3,(H,2,3,4)

> <INCHI_KEY>
VJECBOKJABCYMF-UHFFFAOYSA-N

> <FORMULA>
C24H29N5O8S

> <MOLECULAR_WEIGHT>
547.58

> <EXACT_MASS>
547.173684088

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
46.67823565287955

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[4-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)piperazin-1-yl]-6,7-dimethoxy-3,4-dihydroquinazolin-4-imine; methanesulfonic acid

> <ALOGPS_LOGP>
1.49

> <JCHEM_LOGP>
1.3187436493333327

> <ALOGPS_LOGS>
-3.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.999277413674697

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.387841434871099

> <JCHEM_PKA_STRONGEST_BASIC>
5.445888951036321

> <JCHEM_POLAR_SURFACE_AREA>
108.71000000000002

> <JCHEM_REFRACTIVITY>
132.17929999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.12e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
doxazosin; methanesulfonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001948

> <NAME>
Doxazosin mesylate

> <DRUG_DRUGBANK_ID>
DB00590

> <DRUG_NAME>
Doxazosin

> <CAS_NUMBER>
77883-43-3

> <UNII>
86P6PQK0MU

$$$$