Mrv1572004221606102D          

 28 29  0  0  0  0            999 V2000
    4.8425   -2.3505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2915    1.0433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2915    0.2183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4845   -1.6072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2529   -1.5780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6618   -1.5455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0687   -1.4550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6481   -1.0169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1798    0.0274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3914    0.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1481    1.4558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1481   -0.1942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4337    1.0433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4337    0.2183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8626    1.0433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8626    0.2183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3039   -0.8022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7192    1.4558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0047    0.2183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7192    2.2808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7192   -0.1942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0047    1.0433    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4812   -0.7406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7098   -0.1942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7686   -0.1206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5771    1.4558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5771   -0.1942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8460    0.0000    0.0000 Cl  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>
CHEM019830

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H27N5O3.ClH/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);1H

> <INCHI_KEY>
NBGBEUITCPENLJ-UHFFFAOYSA-N

> <FORMULA>
C19H28ClN5O3

> <MOLECULAR_WEIGHT>
409.92

> <EXACT_MASS>
409.1880675

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
56

> <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 hydrochloride

> <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 hydrochloride

> <JCHEM_VEBER_RULE>
0

> <NAME>
Bunazosin hydrochloride

> <CAS>
52712-76-2

$$$$