83435
  -OEChem-10061700313D

 39 41  0     0  0  0  0  0  0999 V2000
   -1.4082    1.5589    0.3296 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2655   -0.0920    2.0461 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1667   -3.0100   -0.2085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3155    2.4081   -0.6402 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4475    2.0562    0.3327 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2085   -0.7569   -0.7877 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7094   -1.5728    0.9308 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0324    1.6654   -1.1857 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8810   -1.5158   -0.3485 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7068    0.7167    0.3872 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6797    0.5046   -0.5512 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4966    2.8000    1.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1383   -0.3023    1.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2702    2.5838   -0.6288 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7332   -1.8644   -0.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8771    2.8702    0.4703 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2439   -0.9329   -1.7984 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -2.6997    1.7104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6402    1.4710   -0.2436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0801    0.0557   -0.3311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1474   -0.9440   -0.4684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4138   -0.2493   -0.2746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5894   -2.2600   -0.5477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9541   -2.4907   -0.4834 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4421    2.3413    2.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8985    3.8109    1.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2688    3.6359   -0.8794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5462    3.4687    1.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8028    3.3398   -0.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5608   -1.9764   -1.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1096   -0.3189   -1.5315 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8510   -0.6148   -2.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4407   -2.4088    2.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0476   -3.1590    2.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7921   -3.4418    1.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0846   -0.7446   -0.5445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1804    0.5103   -0.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8879   -3.0786   -0.6620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3501   -3.4992   -0.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 19  1  0  0  0  0
  2 13  2  0  0  0  0
  3 15  2  0  0  0  0
  4 19  2  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  5 14  1  0  0  0  0
  6 11  1  0  0  0  0
  6 15  1  0  0  0  0
  6 17  1  0  0  0  0
  7 13  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  2  0  0  0  0
  9 22  1  0  0  0  0
  9 24  2  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 14 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
 23 24  1  0  0  0  0
 23 38  1  0  0  0  0
 24 39  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13842

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/ZWIAODBBEZGVPY-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$