Mrv1572004251600502D          

 38 39  0  0  0  0            999 V2000
   -1.4770    1.3483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2770   -1.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7060    0.7213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7070   -0.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4374    0.3088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4374   -0.5162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2770    0.7213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9915   -0.5162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2221   -0.7712    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2221    0.5637    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2770   -0.9287    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9915    0.3088    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2770    1.5463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7060   -0.9287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0631   -1.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2065   -0.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2065   -0.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4921   -1.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7776   -0.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4921    0.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4921    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7776   -0.9075    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.7776    1.5675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2065    1.5675    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.8787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.0537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.0537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.6412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.8162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.8787    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.4037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.4037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9351   -4.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2676   -4.1228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6801   -5.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6002   -4.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8551   -5.3923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  9  4  2  0  0  0  0
  9  6  1  0  0  0  0
 10  1  1  0  0  0  0
 10  4  1  0  0  0  0
 10  5  1  0  0  0  0
 11  2  1  0  0  0  0
 11  6  1  0  0  0  0
 11  8  1  0  0  0  0
 12  3  1  0  0  0  0
 12  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  7  2  0  0  0  0
 14  8  2  0  0  0  0
 17 16  2  0  0  0  0
 18 16  1  0  0  0  0
 20 17  1  0  0  0  0
 20 19  2  0  0  0  0
 21 20  1  0  0  0  0
 22 15  1  0  0  0  0
 22 18  2  0  0  0  0
 22 19  1  0  0  0  0
 23 21  2  0  0  0  0
 24 21  1  0  0  0  0
 26 25  2  0  0  0  0
 27 25  1  0  0  0  0
 29 26  1  0  0  0  0
 29 28  2  0  0  0  0
 30 29  1  0  0  0  0
 31 27  2  0  0  0  0
 31 28  1  0  0  0  0
 32 30  2  0  0  0  0
 33 30  1  0  0  0  0
 35 34  1  0  0  0  0
 36 34  2  0  0  0  0
 37 35  2  0  0  0  0
 38 36  1  0  0  0  0
 38 37  1  0  0  0  0
M  CHG  2  22   1  24  -1
M  END
> <DATABASE_ID>
CHEM005199

> <DATABASE_NAME>
chemdb

> <SMILES>
O1C=CC=C1.OC(=O)C1=CN=CC=C1.C[N+]1=CC=CC(=C1)C([O-])=O.CN1C=NC2C1C(=O)N(C)C(=O)N2C

> <INCHI_IDENTIFIER>
InChI=1S/C8H12N4O2.C7H7NO2.C6H5NO2.C4H4O/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2;1-8-4-2-3-6(5-8)7(9)10;8-6(9)5-2-1-3-7-4-5;1-2-4-5-3-1/h4-6H,1-3H3;2-5H,1H3;1-4H,(H,8,9);1-4H

> <INCHI_KEY>
GCXWWLLWAMSGEL-UHFFFAOYSA-N

> <FORMULA>
C25H28N6O7

> <MOLECULAR_WEIGHT>
524.534

> <EXACT_MASS>
524.201947266

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
19.12624475241379

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3,7-trimethyl-2,3,4,5,6,7-hexahydro-1H-purine-2,6-dione furan pyridine-3-carboxylic acid 1-methylpyridin-1-ium-3-carboxylate

> <ALOGPS_LOGP>
-1.22

> <JCHEM_LOGP>
-1.0539811906666672

> <ALOGPS_LOGS>
-0.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.295346701189395

> <JCHEM_PKA_STRONGEST_BASIC>
5.404569134865427

> <JCHEM_POLAR_SURFACE_AREA>
56.22

> <JCHEM_REFRACTIVITY>
48.50500000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.69e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3,7-trimethyl-4,5-dihydropurine-2,6-dione; furan; niacin; trigonelline

> <JCHEM_VEBER_RULE>
0

> <NAME>
COFFEE EXTRACT (COFFEA SPP.)

> <CAS>
84650-00-0

$$$$