Mrv1652309042000302D          

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10000.718710000.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.434010000.7989    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10002.147410000.3870    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10001.431310001.6221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.715910002.0351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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10000.000710001.6274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  3 19  1  1  0  0  0
M  END
> <DATABASE_ID>
CDB004965

> <DATABASE_NAME>
CDB

> <SMILES>
CC1=C(C)N(C[C@H](O)[C@H](O)[C@H](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)/t7-,8+,10-/m0/s1

> <INCHI_KEY>
SXDXRJZUAJBNFL-XKSSXDPKSA-N

> <FORMULA>
C13H18N4O6

> <MOLECULAR_WEIGHT>
326.3052

> <EXACT_MASS>
326.122634328

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
31.25149179667024

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6,7-dimethyl-8-[(2S,3S,4R)-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>
12.852920885570342

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.971683625603247

> <JCHEM_PKA_STRONGEST_BASIC>
-1.7600404606503819

> <JCHEM_POLAR_SURFACE_AREA>
155.05

> <JCHEM_REFRACTIVITY>
79.0005

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.23e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6,7-dimethyl-8-ribityllumazine

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB004965

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

$$$$