457
  Mrv0541 02231214412D          

 28 31  0  0  0  0            999 V2000
    3.6702    2.3966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8695    0.3387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1550    0.3540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1550   -1.3358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8137    0.3341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3847    1.1591    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2426    0.3341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5281   -0.9034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2426   -2.1409    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0992   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8137    1.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3847    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0992    1.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5281   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6702    1.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9571   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9558    1.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9571   -0.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2426   -1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6946    0.3628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6946   -1.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2020    1.4947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4421   -0.0612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4421   -0.9205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.8816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.1671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1518    1.1790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8711   -0.9261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 17  1  0  0  0  0
  2 26  1  0  0  0  0
  3 23  1  0  0  0  0
  3 27  1  0  0  0  0
  4 24  1  0  0  0  0
  4 28  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 15  1  0  0  0  0
  7 14  2  0  0  0  0
  7 16  1  0  0  0  0
  8 14  1  0  0  0  0
  8 19  2  0  0  0  0
  9 19  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 22  2  0  0  0  0
 18 19  1  0  0  0  0
 18 21  2  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 24  2  0  0  0  0
 25 26  2  0  0  0  0
M  END
> <DATABASE_ID>
DB00457

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1=CC=CO1

> <INCHI_IDENTIFIER>
InChI=1S/C19H21N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h3-4,9-11H,5-8H2,1-2H3,(H2,20,21,22)

> <INCHI_KEY>
IENZQIKPVFGBNW-UHFFFAOYSA-N

> <FORMULA>
C19H21N5O4

> <MOLECULAR_WEIGHT>
383.4011

> <EXACT_MASS>
383.159354185

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.8409775364982904

> <JCHEM_AVERAGE_POLARIZABILITY>
40.51119370078387

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.93

> <JCHEM_LOGP>
1.6505164626666664

> <ALOGPS_LOGS>
-2.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.242942933829909

> <JCHEM_POLAR_SURFACE_AREA>
106.95

> <JCHEM_REFRACTIVITY>
104.4981

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.93e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00457

> <SECONDARY_ACCESSION_NUMBERS>
APRD00020

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Prazosin

> <SYNONYMS>
1-(4-Amino-6,7-dimethoxy-2-quinazolinyl)-4-(2-furanylcarbonyl)piperazine; 2-(4-(2-Furoyl)piperazin-1-yl)-4-amino-6,7-dimethoxyquinazoline; Prazosin; Prazosina; Prazosine; Prazosinum

> <PRODUCTS>
Alti-prazosin-tab 1mg; Alti-prazosin-tab 2mg; Alti-prazosin-tab 5mg; Apo-prazo Tab 1mg; Apo-prazo Tab 2mg; Apo-prazo Tab 5mg; Minipress; Minizide; Nu-prazo Tab 1mg; Nu-prazo Tab 2mg; Nu-prazo Tab 5mg; Prazosin; Prazosin HCL; Prazosin Hydrochloride; Prazosin hydrochloride; Prazosin-1 Tab 1mg; Prazosin-2 Tab 2mg; Prazosin-5 Tab; Rho-prazosin - Tab 1mg; Rho-prazosin - Tab 5mg; Rho-prazosin-tab 2mg; Teva-prazosin

> <INTERNATIONAL_BRANDS>
Hypovase; Minipress Xl; Pressin; Vasoflex

> <SALTS>
Prazosin hydrochloride

$$$$