Mrv0541 08261312242D          

 29 31  0  0  0  0            999 V2000
   -4.2358    1.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2358    0.5673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3214   -3.1773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5764   -2.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1944    0.1548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4800   -1.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4800    0.5673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7655   -0.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4964   -3.1773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0924    1.8048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0924    0.1548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3779    1.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3779    0.5673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9089   -1.9077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8069    1.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8069    0.5673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6634    1.8048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9089   -1.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0510    0.5673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6634    2.6298    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6634    0.1548    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0510    1.3923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1944   -0.6702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7655    0.1548    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6234   -0.6702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5213    1.8048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5213    0.1548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2415   -2.3926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8627    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  3  2  0  0  0  0
 12 10  2  0  0  0  0
 13 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14  4  2  0  0  0  0
 15 10  1  0  0  0  0
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 17 12  1  0  0  0  0
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 21 13  1  0  0  0  0
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 24 19  1  0  0  0  0
 25 18  2  0  0  0  0
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 26 15  1  0  0  0  0
 27  2  1  0  0  0  0
 27 16  1  0  0  0  0
 28  9  1  0  0  0  0
 28 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000329

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H21N5O4.ClH/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);1H

> <INCHI_KEY>
WFXFYZULCQKPIP-UHFFFAOYSA-N

> <FORMULA>
C19H22ClN5O4

> <MOLECULAR_WEIGHT>
419.862

> <EXACT_MASS>
419.136031924

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0066566850275267

> <JCHEM_AVERAGE_POLARIZABILITY>
40.2552324726658

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[4-(furan-2-carbonyl)piperazin-1-yl]-6,7-dimethoxy-3,4-dihydroquinazolin-4-imine hydrochloride

> <ALOGPS_LOGP>
1.21

> <JCHEM_LOGP>
0.5234635998065078

> <ALOGPS_LOGS>
-2.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.086975454366756

> <JCHEM_PKA_STRONGEST_BASIC>
13.32113383338079

> <JCHEM_POLAR_SURFACE_AREA>
103.39000000000001

> <JCHEM_REFRACTIVITY>
115.0391

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.56e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000329

> <NAME>
Prazosin hydrochloride

> <DRUG_DRUGBANK_ID>
DB00457

> <DRUG_NAME>
Prazosin

> <CAS_NUMBER>
19237-84-4

> <UNII>
X0Z7454B90

$$$$