Mrv1572004221606152D          

 29 30  0  0  0  0            999 V2000
    2.7534   -2.0070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7692    0.3621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1750   -2.4333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0389   -1.5945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0922    3.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7053    2.8844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6924    3.1815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5338    2.0774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8640    2.3745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3245   -0.3570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6100   -0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7534   -0.3570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4679   -0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4224    1.0155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2509    1.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1907    0.4635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8581   -0.6925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4102   -0.0794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1131   -1.4772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4721   -1.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9977    0.6350    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2171   -0.2510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9201   -1.6487    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0389   -0.7695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1045   -0.3570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1824   -0.3570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5611   -2.0903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2791   -1.2071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1859    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  5  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 11 10  1  0  0  0  0
 13 12  1  0  0  0  0
 15  8  2  0  0  0  0
 15  9  1  0  0  0  0
 15 14  1  0  0  0  0
 16 14  1  0  0  0  0
 18 17  2  0  0  0  0
 19 17  1  0  0  0  0
 21 16  2  0  0  0  0
 21 18  1  0  0  0  0
 22  2  1  0  0  0  0
 22 18  1  0  0  0  0
 22 20  1  0  0  0  0
 23  3  1  0  0  0  0
 23 19  1  0  0  0  0
 23 20  1  0  0  0  0
 24  4  1  0  0  0  0
 24 10  1  0  0  0  0
 24 12  1  0  0  0  0
 25 11  1  0  0  0  0
 25 16  1  0  0  0  0
 25 17  1  0  0  0  0
 26 13  1  0  0  0  0
 27 19  2  0  0  0  0
 28 20  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM019947

> <DATABASE_NAME>
chemdb

> <SMILES>
Cl.CCN(CCO)CCN1C(CC2=CC=CC=C2)=NC2=C1C(=O)N(C)C(=O)N2C

> <INCHI_IDENTIFIER>
InChI=1S/C20H27N5O3.ClH/c1-4-24(12-13-26)10-11-25-16(14-15-8-6-5-7-9-15)21-18-17(25)19(27)23(3)20(28)22(18)2;/h5-9,26H,4,10-14H2,1-3H3;1H

> <INCHI_KEY>
PDBXHPORMXSXKO-UHFFFAOYSA-N

> <FORMULA>
C20H28ClN5O3

> <MOLECULAR_WEIGHT>
421.93

> <EXACT_MASS>
421.1880675

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
42.0199274412159

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-benzyl-7-{2-[ethyl(2-hydroxyethyl)amino]ethyl}-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione hydrochloride

> <ALOGPS_LOGP>
1.71

> <JCHEM_LOGP>
1.0971094236666663

> <ALOGPS_LOGS>
-2.33

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.59317410696882

> <JCHEM_PKA_STRONGEST_BASIC>
8.7428055986419

> <JCHEM_POLAR_SURFACE_AREA>
81.91

> <JCHEM_REFRACTIVITY>
108.0538

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.79e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bamifylline hydrochloride

> <JCHEM_VEBER_RULE>
0

> <NAME>
Bamifylline Hydrochloride

> <CAS>
20684-06-4

$$$$