13712
  -OEChem-12180715202D

 28 29  0     1  0  0  0  0  0999 V2000
    4.5411   -1.2153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6443   -2.9754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8144   -2.8709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    3.3725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    0.3725    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.8725    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2321   -2.1664    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9230   -1.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -0.6275    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2321   -2.1664    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8198   -2.9754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    2.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5135   -2.7188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2845   -0.3461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6130   -0.6784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3566   -1.4675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8444   -2.0694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2626   -3.2472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9907   -3.5714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0277   -2.9106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.5625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    2.1825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.1825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1788   -3.3725    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
  8  2  1  1  0  0  0
  2 24  1  0  0  0  0
  3 12  1  0  0  0  0
  3 28  1  0  0  0  0
  4 13  2  0  0  0  0
  5 16  2  0  0  0  0
 10  6  1  6  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 13  1  0  0  0  0
  7 16  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  6  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 14 15  2  0  0  0  0
 14 25  1  0  0  0  0
 15 16  1  0  0  0  0
 15 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13712

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
343

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzOAAAAAAAAAAAAAAAAAAAASAAAAAgAAAAAAAAAAAAAAAAHgAQCAAACBThgAYBAAPABgCIACFWUACAAAAAAgAIAAAIAECBEAIAgAAOQAAPFyIDAMCwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidine-2,4-dione

> <PUBCHEM_IUPAC_CAS_NAME>
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-tetrahydrofuranyl]pyrimidine-2,4-dione

> <PUBCHEM_IUPAC_NAME>
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[(2R,4S,5R)-4-hydroxy-5-methylol-tetrahydrofuran-2-yl]pyrimidine-2,4-quinone

> <PUBCHEM_NIST_INCHI>
InChI=1/C9H12N2O5/c12-4-6-5(13)3-8(16-6)11-2-1-7(14)10-9(11)15/h1-2,5-6,8,12-13H,3-4H2,(H,10,14,15)/t5-,6+,8+/m0/s1/f/h10H

> <PUBCHEM_CACTVS_XLOGP>
-1.5

> <PUBCHEM_EXACT_MASS>
228.074622

> <PUBCHEM_MOLECULAR_FORMULA>
C9H12N2O5

> <PUBCHEM_MOLECULAR_WEIGHT>
228.20198

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(C(OC1N2C=CC(=O)NC2=O)CO)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)CO)O

> <PUBCHEM_CACTVS_TPSA>
99.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
228.074622

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
3

> <PUBCHEM_BONDANNOTATIONS>
11  12  6
14  15  8
15  16  8
8  2  5
10  6  6
6  13  8
6  14  8
7  13  8
7  16  8

$$$$