1162
  Mrv0541 02231215172D          

 28 31  0  0  1  0            999 V2000
    2.8695    0.3387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6703    2.3967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1551    0.3540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1551   -1.3358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3847    1.1592    0.0000 N   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
    7.2427    0.3341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5282   -0.9034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2427   -2.1409    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9558    1.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0993    1.5717    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
    5.8137    1.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0993   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2021    1.4947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6703    1.5717    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
    6.5282   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9572   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9572   -0.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2427   -1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6947    0.3628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6947   -1.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4423   -0.0612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4423   -0.9206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1519    1.1790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8712   -0.9261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 18  1  0  0  0  0
  2 16  2  0  0  0  0
  3 25  1  0  0  0  0
  3 27  1  0  0  0  0
  4 26  1  0  0  0  0
  4 28  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 16  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 19  1  0  0  0  0
  7 19  2  0  0  0  0
  7 20  1  0  0  0  0
  8 19  1  0  0  0  0
  8 22  2  0  0  0  0
  9 22  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  2  0  0  0  0
 21 22  1  0  0  0  0
 21 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 26  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D3537

> <DATABASE_NAME>
t3db

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H25N5O4/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)

> <INCHI_KEY>
VCKUSRYTPJJLNI-UHFFFAOYSA-N

> <FORMULA>
C19H25N5O4

> <MOLECULAR_WEIGHT>
387.4329

> <EXACT_MASS>
387.190654313

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
41.26383377107108

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6,7-dimethoxy-2-[4-(oxolane-2-carbonyl)piperazin-1-yl]quinazolin-4-amine

> <ALOGPS_LOGP>
1.12

> <JCHEM_LOGP>
1.1797275923333332

> <ALOGPS_LOGS>
-2.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.92919710941319

> <JCHEM_PKA_STRONGEST_BASIC>
7.242946653576092

> <JCHEM_POLAR_SURFACE_AREA>
103.04

> <JCHEM_REFRACTIVITY>
105.1764

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.50e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
terazosin

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3537

> <NAME>
Terazosin

> <CAS>
70024-40-7

> <SYNONYMS>
1-(4-Amino-6,7-dimethoxy-2-quinazolinyl)-4-((tetrahydro-2-furanyl)carbonyl)piperazine; Blavin; Flumarc; Fosfomic; Heitrin; Hytrin; Hytrinex; Itrin; Terazosin; Terazosina; Terazosine; Terazosinum; Urodie; Vicard; Zayasel

> <TYPES>
Organic Compound; Amine; Ether; Amide; Drug; Antineoplastic Agent; Adrenergic alpha-Antagonist; Platelet Aggregation Inhibitor; Synthetic Compound; Adrenergic alpha-1 Receptor Antagonist

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