Mrv1652306231722492D          

 24 26  0  0  0  0            999 V2000
   -5.9402    2.7552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3882    2.1421    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5812    2.3136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0291    1.7005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2841    0.9159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7321    0.3028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0911    0.7444    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6431    1.3575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4501    1.1859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3460   -0.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2755    2.0361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3617    2.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1687    3.0281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5610    1.6236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8465    2.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1321    1.6236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4176    2.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4176    2.8611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2969    1.6236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0114    2.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7258    1.6236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7258    0.7986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0114    0.3861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2969    0.7986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  2  0  0  0  0
  7 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  3 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13842

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1C2=C(N(CCOC(=O)C3=CC=CN=C3)C=N2)C(=O)N(C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H15N5O4/c1-18-12-11(13(21)19(2)15(18)23)20(9-17-12)6-7-24-14(22)10-4-3-5-16-8-10/h3-5,8-9H,6-7H2,1-2H3

> <INCHI_KEY>
ZWIAODBBEZGVPY-UHFFFAOYSA-N

> <FORMULA>
C15H15N5O4

> <MOLECULAR_WEIGHT>
329.316

> <EXACT_MASS>
329.112403983

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
31.86269179808152

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)ethyl pyridine-3-carboxylate

> <ALOGPS_LOGP>
0.46

> <JCHEM_LOGP>
0.04187981799999984

> <ALOGPS_LOGS>
-2.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.2424626878480862

> <JCHEM_POLAR_SURFACE_AREA>
97.63000000000001

> <JCHEM_REFRACTIVITY>
83.7886

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.18e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
etofylline nicotinate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13842

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Etofylline nicotinate

$$$$