Mrv1572004221603242D          

 31 32  0  0  0  0            999 V2000
   -2.6041   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9185   -0.9541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3243    1.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3186    0.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0331   -0.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8897    0.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4607    0.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3400   -1.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1752   -0.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0074    0.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5594   -0.5126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2624    0.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6214    0.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1469   -1.2270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6041   -0.2350    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3664   -0.3410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0693    1.0567    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2537   -0.2350    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7476    0.1775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1752   -1.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7103    1.4982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4283    0.6151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7430   -1.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7430   -0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0285   -1.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3140   -0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0285    0.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0285    1.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3140   -1.0542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3140    1.4208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7430    1.4208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  9  6  1  0  0  0  0
  9  7  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  1  1  0  0  0  0
 15  4  1  0  0  0  0
 15  6  1  0  0  0  0
 16  2  1  0  0  0  0
 16 11  1  0  0  0  0
 16 13  1  0  0  0  0
 17  3  1  0  0  0  0
 17 12  1  0  0  0  0
 17 13  1  0  0  0  0
 18  7  1  0  0  0  0
 18  8  1  0  0  0  0
 18 10  1  0  0  0  0
 19  5  1  0  0  0  0
 20  9  1  0  0  0  0
 21 12  2  0  0  0  0
 22 13  2  0  0  0  0
 24 23  2  0  0  0  0
 25 23  1  0  0  0  0
 27 24  1  0  0  0  0
 27 26  2  0  0  0  0
 28 27  1  0  0  0  0
 29 25  2  0  0  0  0
 29 26  1  0  0  0  0
 30 28  2  0  0  0  0
 31 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001141

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)C1=CN=CC=C1.CN(CCO)CC(O)CN1C=NC2=C1C(=O)N(C)C(=O)N2C

> <INCHI_IDENTIFIER>
InChI=1S/C13H21N5O4.C6H5NO2/c1-15(4-5-19)6-9(20)7-18-8-14-11-10(18)12(21)17(3)13(22)16(11)2;8-6(9)5-2-1-3-7-4-5/h8-9,19-20H,4-7H2,1-3H3;1-4H,(H,8,9)

> <INCHI_KEY>
GEPMAHVDJHFBJI-UHFFFAOYSA-N

> <FORMULA>
C19H26N6O6

> <MOLECULAR_WEIGHT>
434.453

> <EXACT_MASS>
434.191382581

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
32.057057845942104

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-{2-hydroxy-3-[(2-hydroxyethyl)(methyl)amino]propyl}-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione; pyridine-3-carboxylic acid

> <ALOGPS_LOGP>
-1.01

> <JCHEM_LOGP>
-1.8474380233333336

> <ALOGPS_LOGS>
-1.25

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.621442496874796

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.38120970062192

> <JCHEM_PKA_STRONGEST_BASIC>
8.857557227917013

> <JCHEM_POLAR_SURFACE_AREA>
102.14000000000001

> <JCHEM_REFRACTIVITY>
80.10509999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.73e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
niacin; xanthinol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001141

> <NAME>
Xanthinol nicotinate

> <DRUG_DRUGBANK_ID>
DB09092

> <DRUG_NAME>
Xanthinol

> <CAS_NUMBER>
437-74-1

> <UNII>
8G60H12X2D

$$$$