Mrv1572004221605172D          

 20 21  0  0  0  0            999 V2000
    4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4685    2.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6985    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2136    0.5701    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2136    1.9049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  9  1  1  0  0  0  0
  9  6  1  0  0  0  0
 11 10  2  0  0  0  0
 12 10  1  0  0  0  0
 14  8  2  0  0  0  0
 14 11  1  0  0  0  0
 15  2  1  0  0  0  0
 15  8  1  0  0  0  0
 15 10  1  0  0  0  0
 16  3  1  0  0  0  0
 16 11  1  0  0  0  0
 16 13  1  0  0  0  0
 17  7  1  0  0  0  0
 17 12  1  0  0  0  0
 17 13  1  0  0  0  0
 18  9  1  0  0  0  0
 19 12  2  0  0  0  0
 20 13  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM018932

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(O)CCCCN1C(=O)N(C)C2=C(N(C)C=N2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H20N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8-9,18H,4-7H2,1-3H3

> <INCHI_KEY>
NSMXQKNUPPXBRG-UHFFFAOYSA-N

> <FORMULA>
C13H20N4O3

> <MOLECULAR_WEIGHT>
280.328

> <EXACT_MASS>
280.15354052

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
30.135604412628485

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(5-hydroxyhexyl)-3,7-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

> <ALOGPS_LOGP>
0.78

> <JCHEM_LOGP>
0.2027184959999991

> <ALOGPS_LOGS>
-1.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.68303306498672

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8477735783649373

> <JCHEM_POLAR_SURFACE_AREA>
78.67

> <JCHEM_REFRACTIVITY>
74.65329999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.76e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lisofylline

> <JCHEM_VEBER_RULE>
0

> <NAME>
Lisofylline

> <CAS>
6493-06-7

> <SYNONYMS>
1-(5'-Hydroxyhexyl)-3,7-dimethylxanthine (Lisophyllin)

$$$$