277822
  -OEChem-03311014132D

 30 31  0     1  0  0  0  0  0999 V2000
    5.0298   -1.1307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4608   -0.8216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1330   -2.8907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3031   -2.7862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4888    0.4571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2208    3.4571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2208    0.4571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4118   -1.1307    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7208   -2.0817    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2208   -0.5429    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.7208   -2.0817    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.3086   -2.8907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3548    0.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0869    0.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3548    1.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0869    1.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2208    2.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9734   -1.5691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1085   -1.9847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6684   -0.2614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3332   -1.9847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7514   -3.1625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4795   -3.4867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3852   -3.4571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6238    0.6471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1428    2.5397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7442    1.8495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6238    2.2671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6676   -3.2878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2  8  1  0  0  0  0
  2 24  1  0  0  0  0
  3  9  1  0  0  0  0
  3 25  1  0  0  0  0
  4 12  1  0  0  0  0
  4 30  1  0  0  0  0
  5 13  2  0  0  0  0
  6 17  2  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 18  1  0  0  0  0
  9 11  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 26  1  0  0  0  0
 15 17  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 17  1  0  0  0  0
 16 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
277822

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
368

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByOAAAAAAAAAAAAAAAAAAAASAAAAAgAAAAAAAAAAAAAAAAHgAACAAACBThgAYAAAMABgCIAKFWUAAAAAAgAgAIAAEIAEgDEBoIgAAOQAAHhgCTAMDwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyridine-2,4-dione

> <PUBCHEM_IUPAC_CAS_NAME>
1-[3,4-dihydroxy-5-(hydroxymethyl)-2-tetrahydrofuranyl]pyridine-2,4-dione

> <PUBCHEM_IUPAC_NAME>
1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridine-2,4-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridine-2,4-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl)pyridine-2,4-quinone

> <PUBCHEM_NIST_INCHI>
InChI=1S/C10H13NO6/c12-4-6-8(15)9(16)10(17-6)11-2-1-5(13)3-7(11)14/h1-2,6,8-10,12,15-16H,3-4H2

> <PUBCHEM_NIST_INCHIKEY>
WIRVQQCUKDPURA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
-1.6

> <PUBCHEM_EXACT_MASS>
243.074287

> <PUBCHEM_MOLECULAR_FORMULA>
C10H13NO6

> <PUBCHEM_MOLECULAR_WEIGHT>
243.21332

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(=O)C=CN(C1=O)C2C(C(C(O2)CO)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C(=O)C=CN(C1=O)C2C(C(C(O2)CO)O)O

> <PUBCHEM_CACTVS_TPSA>
107

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
243.074287

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  12  3
8  2  3
9  3  3
10  7  3

$$$$