Mrv1572004221605392D          

 27 27  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
    5.7351    0.3235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4331   -0.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7351    1.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2581   -0.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3062   -0.5015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0206   -0.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0206    1.5610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4496    1.5610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6706   -0.0890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6706   -1.5179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3062   -1.3265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5917   -0.0890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6081    0.6255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  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 15  1  0  0  0  0
 18 16  1  0  0  0  0
 20 15  1  0  0  0  0
 20 16  1  0  0  0  0
 20 19  1  0  0  0  0
 21 17  2  0  0  0  0
 22 17  1  0  0  0  0
 23 18  2  0  0  0  0
 24 18  1  0  0  0  0
 25 19  2  0  0  0  0
 26 19  1  0  0  0  0
 27 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000866

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)CC(O)(CC(O)=O)C(O)=O.CN1C=NC2=C1C(=O)N(C)C(=O)N2C

> <INCHI_IDENTIFIER>
InChI=1S/C8H10N4O2.C6H8O7/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2;7-3(8)1-6(13,5(11)12)2-4(9)10/h4H,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)

> <INCHI_KEY>
RCQXSQPPHJPGOF-UHFFFAOYSA-N

> <FORMULA>
C14H18N4O9

> <MOLECULAR_WEIGHT>
386.317

> <EXACT_MASS>
386.107378176

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
18.95950873730413

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione; 2-hydroxypropane-1,2,3-tricarboxylic acid

> <ALOGPS_LOGP>
-0.24

> <JCHEM_LOGP>
-0.5456455916666669

> <ALOGPS_LOGS>
-1.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9241843687844741

> <JCHEM_POLAR_SURFACE_AREA>
58.440000000000005

> <JCHEM_REFRACTIVITY>
49.8312

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.10e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
caffeine; citric acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000866

> <NAME>
Caffeine citrate

> <DRUG_DRUGBANK_ID>
DB00201

> <DRUG_NAME>
Caffeine

> <CAS_NUMBER>
69-22-7

> <UNII>
U26EO4675Q

$$$$