Mrv1909 12031922392D          

 28 29  0  0  0  0            999 V2000
    6.8460    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8888    0.2183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8887    1.0433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1743   -0.1941    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6033   -0.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6033    1.4558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1743    1.4558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5401    0.2183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3177    0.2183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3177    1.0433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5401    1.0433    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1743    2.2808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2545   -0.1941    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0322   -0.1941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0322    1.4558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9362    0.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1928   -1.0169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0322   -1.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0322    2.2808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7245    0.0273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7976   -1.5780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0259   -0.7406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6134   -1.4551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8486   -0.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2066   -1.5455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3134   -0.1206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0293   -1.6072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3872   -2.3505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
  8 11  2  0  0  0  0
  9 10  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002161

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CCCC(=O)N1CCCN(CC1)C1=NC(N)=C2C=C(OC)C(OC)=CC2=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>
40.07822475628147

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-1,4-diazepan-1-yl]butan-1-one hydrochloride

> <ALOGPS_LOGP>
2.66

> <JCHEM_LOGP>
1.941159631333333

> <ALOGPS_LOGS>
-2.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.255618846722244

> <JCHEM_POLAR_SURFACE_AREA>
93.81

> <JCHEM_REFRACTIVITY>
105.52999999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.84e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-4-[(2-ethanimidamidoethyl)sulfanyl]butanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002161

> <NAME>
Bunazosin hydrochloride

> <DRUG_DRUGBANK_ID>
DB12230

> <DRUG_NAME>
Bunazosin

> <CAS_NUMBER>
52712-76-2

> <UNII>
18V54TZ7U6

$$$$