
  Mrv0541 02251206592D          

 27 29  0  0  1  0            999 V2000
    8.9737    5.3325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2593    4.9201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2593    4.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9738    3.6826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5448    3.6825    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8303    4.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5448    2.8576    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2593    2.4451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8304    2.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8303    1.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1159    1.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4014    1.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6869    1.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6869    0.3826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4014   -0.0299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1159    0.3826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8304   -0.0299    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5448    0.3825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2593   -0.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2593   -0.8549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9738    0.3825    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9738    1.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6883    1.6201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2593    1.6201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5448    1.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9725   -0.0299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9725    1.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 10 25  1  0  0  0  0
 18 25  2  0  0  0  0
 14 26  1  0  0  0  0
 13 27  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB001686

> <DATABASE_NAME>
M2MDB

> <SMILES>
CC1=C(C)C=C2N(C[C@H](O)[C@H](O)[C@H](O)CO)C3=C(NC2=C1)C(=O)NC(=O)N3

> <INCHI_IDENTIFIER>
InChI=1S/C17H22N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,18,22-25H,5-6H2,1-2H3,(H2,19,20,26,27)/t11-,12+,14-/m0/s1

> <INCHI_KEY>
SGSVWAYHEWEQET-SCRDCRAPSA-N

> <FORMULA>
C17H22N4O6

> <MOLECULAR_WEIGHT>
378.3798

> <EXACT_MASS>
378.153934456

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
38.51173224945899

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7,8-dimethyl-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1H,2H,3H,4H,5H,10H-benzo[g]pteridine-2,4-dione

> <ALOGPS_LOGP>
-0.23

> <JCHEM_LOGP>
-0.9897741293333334

> <ALOGPS_LOGS>
-1.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.36844322364313

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.49267157426101

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5155569508102927

> <JCHEM_POLAR_SURFACE_AREA>
154.39

> <JCHEM_REFRACTIVITY>
107.6352

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.57e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
reduced riboflavin

> <JCHEM_VEBER_RULE>
0

$$$$
