Mrv1718004181811482D          

 29 30  0  0  0  0            999 V2000
    0.5619   -0.3738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1326   -1.0734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3774   -0.3738    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3774   -1.7922    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7826   -1.0734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5475   -1.7922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0120    0.2484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6777   -0.9094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7260   -0.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3001   -1.4497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6221   -1.0879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1277   -2.5159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4448    0.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7922    0.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7922   -2.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0817   -1.1747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6751   -1.7102    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4448    1.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8316   -1.9708    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.8316   -1.7391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4615   -1.4497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5448   -2.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0790   -1.9852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7260    1.5461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1540    1.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7632   -2.7812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1540    2.3711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7260    2.3567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4448    2.7812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  5  1  0  0  0  0
  5  3  1  0  0  0  0
  6  2  1  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  7  2  0  0  0  0
 10  8  1  0  0  0  0
 11  5  2  0  0  0  0
 12  6  2  0  0  0  0
 13  9  1  0  0  0  0
 14  3  1  0  0  0  0
 15  4  1  0  0  0  0
 16 10  1  0  0  0  0
 17 16  1  0  0  0  0
 18 13  1  0  0  0  0
 20 23  1  0  0  0  0
 21 17  1  0  0  0  0
 22 17  1  0  0  0  0
 23 21  1  0  0  0  0
 24 18  2  0  0  0  0
 25 18  1  0  0  0  0
 26 22  1  0  0  0  0
 27 25  2  0  0  0  0
 28 24  1  0  0  0  0
 29 28  2  0  0  0  0
  8  9  1  0  0  0  0
  6  4  1  0  0  0  0
 27 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002675

> <DATABASE_NAME>
drugbank

> <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>
42.462762035564054

> <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>
15.593173843032876

> <JCHEM_PKA_STRONGEST_BASIC>
8.695896237415708

> <JCHEM_POLAR_SURFACE_AREA>
81.91000000000001

> <JCHEM_REFRACTIVITY>
108.05380000000001

> <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

> <DRUGBANK_ID>
DBSALT002675

> <NAME>
Bamifylline hydrochloride

> <DRUG_DRUGBANK_ID>
DB13203

> <DRUG_NAME>
Bamifylline

> <CAS_NUMBER>
20684-06-4

> <UNII>
66466QLM3S

$$$$