Mrv1909 12031922382D          

 27 29  0  0  0  0            999 V2000
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   -2.0662    1.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3518   -0.1593    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7808   -0.1593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6373    0.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4952    0.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4952    1.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6373    1.0781    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3518    2.3156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0770   -0.1593    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2097   -0.1592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2097    1.4907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7587    0.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0154   -0.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6201   -1.5431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8484   -0.7057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4359   -1.4202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6711   -0.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0291   -1.5107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1359   -0.0858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8518   -1.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2097   -2.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 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
 12 15  1  0  0  0  0
 12 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
 19 21  1  0  0  0  0
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 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12230

> <DATABASE_NAME>
drugbank

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

> <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

> <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>
DB12230

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Bunazosin

> <SYNONYMS>
Bunazosin

> <SALTS>
Bunazosin hydrochloride

$$$$