Mrv1572004221604482D          

 29 30  0  0  0  0            999 V2000
    0.2106   -1.8525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7830    2.6850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0685    3.0975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9694   -2.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2183   -1.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1625   -1.8480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9328   -0.6150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5039   -0.6150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3819   -1.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0685    0.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6395    1.4475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3540    0.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6395    0.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0762   -1.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0685    1.4475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3540    1.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3540   -0.6150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3618   -0.6150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9251   -0.6150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0685   -1.0275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6473   -1.0275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9251    0.2100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6395   -1.0275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2106   -1.0275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3618    0.2100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7830    1.8600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3540    2.6850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8299   -0.6920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7865    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  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
  9  4  1  0  0  0  0
 12 10  2  0  0  0  0
 13 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14  6  1  0  0  0  0
 15 10  1  0  0  0  0
 16 11  1  0  0  0  0
 16 15  2  0  0  0  0
 17 12  1  0  0  0  0
 18 14  1  0  0  0  0
 20 17  2  0  0  0  0
 21  7  1  4  0  0  0
 21 18  2  0  0  0  0
 22 13  1  0  0  0  0
 22 19  2  0  0  0  0
 23 17  1  0  0  0  0
 23 19  1  0  0  0  0
 24  1  1  0  0  0  0
 24  8  1  0  0  0  0
 24 19  1  0  0  0  0
 25 18  1  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
 28  9  1  0  0  0  0
 28 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001063

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.COC1=C(OC)C=C2C(=N)NC(=NC2=C1)N(C)CCCN=C(O)C1CCCO1

> <INCHI_IDENTIFIER>
InChI=1S/C19H27N5O4.ClH/c1-24(8-5-7-21-18(25)14-6-4-9-28-14)19-22-13-11-16(27-3)15(26-2)10-12(13)17(20)23-19;/h10-11,14H,4-9H2,1-3H3,(H,21,25)(H2,20,22,23);1H

> <INCHI_KEY>
YTNKWDJILNVLGX-UHFFFAOYSA-N

> <FORMULA>
C19H28ClN5O4

> <MOLECULAR_WEIGHT>
425.91

> <EXACT_MASS>
425.1829821

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
42.20859418797304

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{3-[(4-imino-6,7-dimethoxy-3,4-dihydroquinazolin-2-yl)(methyl)amino]propyl}oxolane-2-carboximidic acid hydrochloride

> <ALOGPS_LOGP>
1.37

> <JCHEM_LOGP>
-0.04103726962642061

> <ALOGPS_LOGS>
-3.43

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.760224930559339

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.259176098736726

> <JCHEM_PKA_STRONGEST_BASIC>
5.561108035175739

> <JCHEM_POLAR_SURFACE_AREA>
111.76000000000002

> <JCHEM_REFRACTIVITY>
118.17680000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.46e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
alfuzosin hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001063

> <NAME>
Alfuzosin hydrochloride

> <DRUG_DRUGBANK_ID>
DB00346

> <DRUG_NAME>
Alfuzosin

> <CAS_NUMBER>
81403-68-1

> <UNII>
75046A1XTN

$$$$