1072
  -OEChem-12090815082D

 47 49  0     1  0  0  0  0  0999 V2000
    3.7981   -0.0427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    1.9573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9321    1.4573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9321    3.4573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2785   -4.0773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0603   -1.0186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -1.0427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -3.0427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2901   -1.0080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962   -2.5635    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641    0.4573    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.5301   -0.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641    1.4573    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7981    1.9573    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.6641   -1.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -1.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641   -2.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702   -1.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -2.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7981    2.9573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -1.5219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702   -3.0774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -2.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2901   -3.0774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962   -1.5219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641   -0.3927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1407   -0.1504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7422    0.5399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641    2.3073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7981    1.1073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773   -0.3881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4087    2.8496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0101    3.5399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773   -3.6973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2611    0.2673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    2.5773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3951    1.7673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121   -0.4828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.7065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879   -1.5543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879   -2.5311    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -3.3789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121   -3.6026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7319   -2.8756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9321    4.0773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 37  1  0  0  0  0
  2 13  1  0  0  0  0
  2 38  1  0  0  0  0
  3 14  1  0  0  0  0
  3 39  1  0  0  0  0
  4 20  1  0  0  0  0
  4 47  1  0  0  0  0
  5 24  2  0  0  0  0
  6 27  2  0  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 19  2  0  0  0  0
  9 16  2  0  0  0  0
  9 27  1  0  0  0  0
 10 24  1  0  0  0  0
 10 27  1  0  0  0  0
 10 46  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 14  1  0  0  0  0
 13 31  1  0  0  0  0
 14 20  1  0  0  0  0
 14 32  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 22  1  0  0  0  0
 18 21  2  0  0  0  0
 18 33  1  0  0  0  0
 19 24  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 23  1  0  0  0  0
 21 25  1  0  0  0  0
 22 23  2  0  0  0  0
 22 36  1  0  0  0  0
 23 26  1  0  0  0  0
 25 40  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
 26 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1072

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
680

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAAAAAAAAAAAAAAAAAAAAAAAAAAwQIAAAAAAAACBAAAAHgAQCAAADBzhmAYzwIPAAgCoAydydACCAAEhAgABiAEodIiLcCrA2ZGUYAhnhSLZyAfwkIIOiAAAQAAQACAQAACAACAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
7,8-dimethyl-10-(2,3,4,5-tetrahydroxypentyl)benzo[g]pteridine-2,4-dione

> <PUBCHEM_IUPAC_CAS_NAME>
7,8-dimethyl-10-(2,3,4,5-tetrahydroxypentyl)benzo[g]pteridine-2,4-dione

> <PUBCHEM_IUPAC_NAME>
7,8-dimethyl-10-(2,3,4,5-tetrahydroxypentyl)benzo[g]pteridine-2,4-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7,8-dimethyl-10-(2,3,4,5-tetrahydroxypentyl)benzo[g]pteridine-2,4-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7,8-dimethyl-10-(2,3,4,5-tetrahydroxypentyl)benzo[g]pteridine-2,4-quinone

> <PUBCHEM_NIST_INCHI>
InChI=1/C17H20N4O6/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/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/f/h20H

> <PUBCHEM_CACTVS_XLOGP>
-1.9

> <PUBCHEM_EXACT_MASS>
376.138284

> <PUBCHEM_MOLECULAR_FORMULA>
C17H20N4O6

> <PUBCHEM_MOLECULAR_WEIGHT>
376.3639

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(CO)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(CO)O)O)O

> <PUBCHEM_CACTVS_TPSA>
155

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
376.138284

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_BONDANNOTATIONS>
10  24  8
10  27  8
11  28  3
13  31  3
14  32  3
15  17  8
15  18  8
17  22  8
18  21  8
19  24  8
21  23  8
22  23  8
7  15  8
7  16  8
8  17  8
8  19  8
9  16  8
9  27  8

$$$$