Mrv1652306031607022D          

 27 29  0  0  0  0            999 V2000
    6.9906   -3.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6326   -3.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4010   -3.0338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8099   -3.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2168   -2.9109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7962   -2.4727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3279   -1.4284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5395   -1.1853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4520   -2.2581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6293   -2.1964    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9167   -1.5764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  5  1  0  0  0  0
 10  9  1  0  0  0  0
 13 11  2  0  0  0  0
 14 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 11  1  0  0  0  0
 16 12  1  0  0  0  0
 16 15  2  0  0  0  0
 17  6  1  0  0  0  0
 18 13  1  0  0  0  0
 20 18  2  0  0  0  0
 21 14  1  0  0  0  0
 21 19  2  0  0  0  0
 22 18  1  0  0  0  0
 22 19  1  0  0  0  0
 23  7  1  0  0  0  0
 23  9  1  0  0  0  0
 23 17  1  0  0  0  0
 24  8  1  0  0  0  0
 24 10  1  0  0  0  0
 24 19  1  0  0  0  0
 25 17  2  0  0  0  0
 26  2  1  0  0  0  0
 26 15  1  0  0  0  0
 27  3  1  0  0  0  0
 27 16  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043552

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCC(=O)N1CCCN(CC1)C1=NC2=CC(OC)=C(OC)C=C2C(=N)N1

> <INCHI_IDENTIFIER>
InChI=1S/C19H27N5O3/c1-4-6-17(25)23-7-5-8-24(10-9-23)19-21-14-12-16(27-3)15(26-2)11-13(14)18(20)22-19/h11-12H,4-10H2,1-3H3,(H2,20,21,22)

> <INCHI_KEY>
RHLJLALHBZGAFM-UHFFFAOYSA-N

> <FORMULA>
C19H27N5O3

> <MOLECULAR_WEIGHT>
373.457

> <EXACT_MASS>
373.211389749

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
40.539081240370805

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[4-(4-imino-6,7-dimethoxy-3,4-dihydroquinazolin-2-yl)-1,4-diazepan-1-yl]butan-1-one

> <ALOGPS_LOGP>
1.44

> <JCHEM_LOGP>
1.1241442486666657

> <ALOGPS_LOGS>
-3.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.71927133328633

> <JCHEM_PKA_STRONGEST_BASIC>
5.826172268056179

> <JCHEM_POLAR_SURFACE_AREA>
90.25000000000001

> <JCHEM_REFRACTIVITY>
116.071

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.12e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
andante

> <JCHEM_VEBER_RULE>
0

> <NAME>
bunazosin

> <CAS>
80755-51-7

$$$$