Mrv0541 08261312292D          

 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  1  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  1  0  0  0  0
 15 10  1  0  0  0  0
 16 11  1  0  0  0  0
 16 15  2  0  0  0  0
 17 12  1  0  0  0  0
 18 14  1  0  0  0  0
 20 17  2  0  0  0  0
 21 13  1  0  0  0  0
 21 19  2  0  0  0  0
 22 17  1  0  0  0  0
 22 19  1  0  0  0  0
 23  5  1  0  0  0  0
 23  6  1  0  0  0  0
 23 18  1  0  0  0  0
 24  7  1  0  0  0  0
 24  8  1  0  0  0  0
 24 19  1  0  0  0  0
 25 18  2  0  0  0  0
 26  1  1  0  0  0  0
 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>
DBSALT000326

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.COC1=C(OC)C=C2C(=N)NC(=NC2=C1)N1CCN(CC1)C(=O)C1CCCO1

> <INCHI_IDENTIFIER>
InChI=1S/C19H25N5O4.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;/h10-11,14H,3-9H2,1-2H3,(H2,20,21,22);1H

> <INCHI_KEY>
IWSWDOUXSCRCKW-UHFFFAOYSA-N

> <FORMULA>
C19H26ClN5O4

> <MOLECULAR_WEIGHT>
423.894

> <EXACT_MASS>
423.167332052

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0077725949716396

> <JCHEM_AVERAGE_POLARIZABILITY>
41.65463260027686

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.77

> <JCHEM_LOGP>
0.05284561527900144

> <ALOGPS_LOGS>
-3.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
19.939790326390824

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.086995151239504

> <JCHEM_PKA_STRONGEST_BASIC>
13.321187976502808

> <JCHEM_POLAR_SURFACE_AREA>
99.48000000000002

> <JCHEM_REFRACTIVITY>
115.7174

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.32e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000326

> <NAME>
Terazosin hydrochloride

> <DRUG_DRUGBANK_ID>
DB01162

> <DRUG_NAME>
Terazosin

> <CAS_NUMBER>
63074-08-8

> <UNII>
8QOP8Z9955

$$$$