22641
  -OEChem-05052414452D

 40 42  0     0  0  0  0  0  0999 V2000
    4.6641    2.0173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2785   -3.5173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0602   -0.4586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9320    2.0173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -0.4827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -2.4827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2901   -0.4480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962   -2.0035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641   -0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641   -1.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702   -0.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -0.9619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -1.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -2.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702   -2.5174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641    1.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2901   -2.5174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962   -0.9619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7981    2.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7981    3.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1407    0.4096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7422    1.0999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773    0.1719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773   -3.1373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0535    1.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4520    0.4347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121    0.0772    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.1465    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879   -0.9943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879   -1.9711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -2.8189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121   -3.0426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7319   -2.3156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4181    3.5173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7981    4.1373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1781    3.5173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 23  1  0  0  0  0
  2 20  2  0  0  0  0
  3 22  2  0  0  0  0
  4 23  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  6 11  1  0  0  0  0
  6 15  2  0  0  0  0
  7 12  2  0  0  0  0
  7 22  1  0  0  0  0
  8 20  1  0  0  0  0
  8 22  1  0  0  0  0
  8 37  1  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
 10 18  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 17  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  2  0  0  0  0
 13 27  1  0  0  0  0
 14 16  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  2  0  0  0  0
 16 21  1  0  0  0  0
 17 28  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 23 24  1  0  0  0  0
 24 38  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22641

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
642

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAAAAAAAAAAAAAAAAAAAAAAAAAAwQIAAAAAAAACBAAAAHgAQAAAADAjhmAYzyIPABACoAyfyfACCAAEhAgABiAEodIiKYCrA2ZGXIAhghSLYyAcQgIAOiAAAQAAQACAQAACAACAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(7,8-dimethyl-2,4-dioxo-benzo[g]pteridin-10-yl)ethyl acetate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid 2-(7,8-dimethyl-2,4-dioxo-10-benzo[g]pteridinyl)ethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)ethyl acetate

> <PUBCHEM_IUPAC_NAME>
2-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)ethyl acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[7,8-dimethyl-2,4-bis(oxidanylidene)benzo[g]pteridin-10-yl]ethyl ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid 2-(2,4-diketo-7,8-dimethyl-benzo[g]pteridin-10-yl)ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H16N4O4/c1-8-6-11-12(7-9(8)2)20(4-5-24-10(3)21)14-13(17-11)15(22)19-16(23)18-14/h6-7H,4-5H2,1-3H3,(H,19,22,23)

> <PUBCHEM_IUPAC_INCHIKEY>
PVRDHKBVCDWVPD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
1

> <PUBCHEM_EXACT_MASS>
328.11715500

> <PUBCHEM_MOLECULAR_FORMULA>
C16H16N4O4

> <PUBCHEM_MOLECULAR_WEIGHT>
328.32

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

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

> <PUBCHEM_CACTVS_TPSA>
100

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
328.11715500

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  17  8
13  14  8
14  16  8
15  20  8
16  17  8
5  12  8
5  9  8
6  11  8
6  15  8
7  12  8
7  22  8
8  20  8
8  22  8
9  11  8
9  13  8

$$$$