590
  Mrv1909 07121920132D          

 33 37  0  0  1  0            999 V2000
    3.8490    1.5714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8490   -0.0784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2777    2.3963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7615    0.3540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7615   -1.3356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9921    1.1589    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4209    0.3341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8496    0.3341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1352   -0.9033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8496   -2.1406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7064    1.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9921    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4209    1.1589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7064   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2777    1.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5634    1.1589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1352   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5634    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1346    1.1589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5639   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1346    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5639   -0.9033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8496   -1.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3014    0.3628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3972    1.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3014   -1.3443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3972   -0.1070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0487   -0.0612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0487   -0.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6498    1.1761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6498    0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7584    1.1788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4775   -0.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 19  1  0  0  0  0
  2 18  1  0  0  0  0
  2 21  1  0  0  0  0
  3 15  2  0  0  0  0
  4 28  1  0  0  0  0
  4 32  1  0  0  0  0
  5 29  1  0  0  0  0
  5 33  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 15  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 17  1  0  0  0  0
  8 17  2  0  0  0  0
  8 20  1  0  0  0  0
  9 17  1  0  0  0  0
  9 23  2  0  0  0  0
 10 23  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 18  1  0  0  0  0
 19 21  1  0  0  0  0
 19 25  2  0  0  0  0
 20 22  1  0  0  0  0
 20 24  2  0  0  0  0
 21 27  2  0  0  0  0
 22 23  1  0  0  0  0
 22 26  2  0  0  0  0
 24 28  1  0  0  0  0
 25 30  1  0  0  0  0
 26 29  1  0  0  0  0
 27 31  1  0  0  0  0
 28 29  2  0  0  0  0
 30 31  2  0  0  0  0
M  END
> <DATABASE_ID>
DB00590

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C23H25N5O5/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/h3-6,11-12,20H,7-10,13H2,1-2H3,(H2,24,25,26)

> <INCHI_KEY>
RUZYUOTYCVRMRZ-UHFFFAOYSA-N

> <FORMULA>
C23H25N5O5

> <MOLECULAR_WEIGHT>
451.4751

> <EXACT_MASS>
451.185568935

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
47.16690569645053

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[4-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)piperazin-1-yl]-6,7-dimethoxyquinazolin-4-amine

> <ALOGPS_LOGP>
2.53

> <JCHEM_LOGP>
2.135759032

> <ALOGPS_LOGS>
-2.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.670158425830397

> <JCHEM_PKA_STRONGEST_BASIC>
7.242945028523197

> <JCHEM_POLAR_SURFACE_AREA>
112.27000000000001

> <JCHEM_REFRACTIVITY>
121.63830000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.90e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
doxazosin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00590

> <SECONDARY_ACCESSION_NUMBERS>
APRD00474

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Doxazosin

> <SYNONYMS>
1-(4-Amino-6,7-dimethoxy-2-chinazolinyl)-4-(2,3-dihydro-1,4-benzodioxixin-2-ylcarbonyl)piperazin; 1-(4-Amino-6,7-Dimethoxy-2-quinazolinyl)-4-(1,4-benzodioxan-2-ylcarbonyl)piperazin; Doxazosin; Doxazosina; Doxazosine; Doxazosinum

> <PRODUCTS>
Apo-doxazosin; Cardura; Cardura XL; Cardura-1 Tab 1mg; Cardura-1,2,and 4; Cardura-2 Tab 2mg; Cardura-4 Tab 4mg; Dom-doxazosin; Doxazosin; Doxazosin Mesylate; Doxazosin mesylate; Doxazosin-1; Doxazosin-2; Doxazosin-4; Jamp-doxazosin; Mylan-doxazosin; PMS-doxazosin; Ratio-doxazosin; Teva-doxazosin

> <INTERNATIONAL_BRANDS>
Alfadil; Cardenalin; Cardular; Cardura-1; Cardura-2; Cardura-4; Carduran; Diblocin; Normothen; Supressin

> <SALTS>
Doxazosin mesylate

$$$$