Mrv0541 02231219472D          

 23 24  0  0  0  0            999 V2000
    4.5503  -11.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2765  -11.5175    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5503  -10.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8275  -11.5211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9814  -11.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2731  -12.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2696   -9.8479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8275   -9.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1116  -11.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9959  -10.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7111  -11.5141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9890  -12.7522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1116  -10.2684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8240   -9.0372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4033  -11.5106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7042   -9.8513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9814  -13.5733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6973  -12.3422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6938  -13.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2731  -13.9876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6938  -14.8121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4097  -13.5767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4062  -15.2222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  2  0  0  0  0
 10 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 21 23  1  0  0  0  0
  7 10  1  0  0  0  0
  9 13  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000524

> <DATABASE_NAME>
M2MDB

> <SMILES>
CC1=C(C)N(CC(O)C(O)C(O)CO)C2=NC(=O)NC(=O)C2=N1

> <INCHI_IDENTIFIER>
InChI=1S/C13H18N4O6/c1-5-6(2)17(3-7(19)10(21)8(20)4-18)11-9(14-5)12(22)16-13(23)15-11/h7-8,10,18-21H,3-4H2,1-2H3,(H,16,22,23)

> <INCHI_KEY>
SXDXRJZUAJBNFL-UHFFFAOYSA-N

> <FORMULA>
C13H18N4O6

> <MOLECULAR_WEIGHT>
326.3052

> <EXACT_MASS>
326.122634328

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
31.534559181039732

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6,7-dimethyl-8-(2,3,4,5-tetrahydroxypentyl)-2,3,4,8-tetrahydropteridine-2,4-dione

> <ALOGPS_LOGP>
-1.84

> <JCHEM_LOGP>
-2.7431980236666673

> <ALOGPS_LOGS>
-2.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.85292135903515

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.971683098603213

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2052339987764387

> <JCHEM_POLAR_SURFACE_AREA>
155.04999999999998

> <JCHEM_REFRACTIVITY>
79.00049999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.23e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6,7-dimethyl-8-(2,3,4,5-tetrahydroxypentyl)-3H-pteridine-2,4-dione

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB03826

> <GENERIC_NAME>
6,7-Dimethyl-8-(1-D-ribityl)lumazine

$$$$