11026517
  -OEChem-05302104292D

 49 52  0     1  0  0  0  0  0999 V2000
    2.8660    3.0585    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    3.8442    2.8506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    2.1925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6808    1.8561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9487   -0.1439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.5585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0739    4.0367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4292   -4.1785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2109   -1.1198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6808   -1.1439    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6808   -3.1439    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4407   -1.1093    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3468   -2.6647    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8147    1.3561    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9487    1.8561    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8147    0.3561    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6808   -0.1439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0352    1.4493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8147   -1.6439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5468   -1.6439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8147   -2.6439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9208   -1.1093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5468   -2.6439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0147   -1.6231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9208   -3.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0147   -2.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4407   -3.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1506   -1.1198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1506   -3.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3468   -1.6231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8147    1.9761    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6616    2.3190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8147   -0.2639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2913   -0.2516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8928    0.4387    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5336    1.0849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3452    0.9124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6808    2.4761    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4118    0.1661    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9280   -0.4893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9280   -3.7985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.1785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4627   -0.5840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6149   -0.8077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8386   -1.6555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8386   -2.6323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6149   -3.4801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4627   -3.7038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8825   -2.9768    0.0000 H   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  6  1  0  0  0  0
  1  7  2  0  0  0  0
  2 15  1  0  0  0  0
  3 18  1  0  0  0  0
 14  4  1  1  0  0  0
  4 38  1  0  0  0  0
 16  5  1  6  0  0  0
  5 39  1  0  0  0  0
  6 42  1  0  0  0  0
  8 27  2  0  0  0  0
  9 30  2  0  0  0  0
 10 17  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 23  2  0  0  0  0
 12 20  2  0  0  0  0
 12 30  1  0  0  0  0
 13 27  1  0  0  0  0
 13 30  1  0  0  0  0
 13 49  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 31  1  0  0  0  0
 15 18  1  0  0  0  0
 15 32  1  6  0  0  0
 16 17  1  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 25  1  0  0  0  0
 22 24  2  0  0  0  0
 22 40  1  0  0  0  0
 23 27  1  0  0  0  0
 24 26  1  0  0  0  0
 24 28  1  0  0  0  0
 25 26  2  0  0  0  0
 25 41  1  0  0  0  0
 26 29  1  0  0  0  0
 28 43  1  0  0  0  0
 28 44  1  0  0  0  0
 28 45  1  0  0  0  0
 29 46  1  0  0  0  0
 29 47  1  0  0  0  0
 29 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11026517

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
863

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7vAIAAAAAAAAAAAAAAAAAASAAAAAwQIAAAAAAAACBAAAAHgAQCCAADBzhmAYzwIPAAxCoQydydICCAAEhAgABiAEodIiLcCrA2ZGUYAhnhSLZyAfwkIIOiAAAQAAQACAQAACAACAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
10-[(2S,3S)-2,3-dihydroxy-3-[(4R)-2-hydroxy-2-oxo-1,3,2lambda5-dioxaphospholan-4-yl]propyl]-7,8-dimethyl-benzo[g]pteridine-2,4-dione

> <PUBCHEM_IUPAC_CAS_NAME>
10-[(2S,3S)-2,3-dihydroxy-3-[(4R)-2-hydroxy-2-oxo-1,3,2lambda5-dioxaphospholan-4-yl]propyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
10-[(2<I>S</I>,3<I>S</I>)-2,3-dihydroxy-3-[(4<I>R</I>)-2-hydroxy-2-oxo-1,3,2&lambda;<SUP>5</SUP>-dioxaphospholan-4-yl]propyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione

> <PUBCHEM_IUPAC_NAME>
10-[(2S,3S)-2,3-dihydroxy-3-[(4R)-2-hydroxy-2-oxo-1,3,2lambda5-dioxaphospholan-4-yl]propyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
10-[(2S,3S)-2,3-bis(oxidanyl)-3-[(4R)-2-oxidanyl-2-oxidanylidene-1,3,2lambda5-dioxaphospholan-4-yl]propyl]-7,8-dimethyl-benzo[g]pteridine-2,4-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
10-[(2S,3S)-2,3-dihydroxy-3-[(4R)-2-hydroxy-2-keto-1,3,2lambda5-dioxaphospholan-4-yl]propyl]-7,8-dimethyl-benzo[g]pteridine-2,4-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H19N4O8P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(24)20-17(25)19-15)5-11(22)14(23)12-6-28-30(26,27)29-12/h3-4,11-12,14,22-23H,5-6H2,1-2H3,(H,26,27)(H,20,24,25)/t11-,12+,14-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
CVZKYDYRJQYYDJ-SCRDCRAPSA-N

> <PUBCHEM_XLOGP3>
-1.6

> <PUBCHEM_EXACT_MASS>
438.09405057

> <PUBCHEM_MOLECULAR_FORMULA>
C17H19N4O8P

> <PUBCHEM_MOLECULAR_WEIGHT>
438.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C4COP(=O)(O4)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@H]4COP(=O)(O4)O)O)O

> <PUBCHEM_CACTVS_TPSA>
170

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
438.09405057

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
10  19  8
10  20  8
11  21  8
11  23  8
12  20  8
12  30  8
13  27  8
13  30  8
15  32  6
19  21  8
19  22  8
21  25  8
22  24  8
23  27  8
24  26  8
25  26  8
14  4  5
16  5  6

$$$$
