13712
 Wcorina  10100417213D 1   1.00000     0.00000 
CORINA evaluation license 3.40 0067  02.08.2006
 28 29  0     1  0  0  0  0  0999 V2000
   -0.0174    1.4332    0.0099 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4424    0.7862   -0.7056 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8301    4.1958    0.4107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7673   -1.7837    0.9397 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2258   -1.9235   -2.7544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1397   -0.5136   -0.7615 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0290   -1.8922   -0.8769 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0444    0.8904   -0.9828 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3184   -0.4407   -0.6698 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3576    1.8735   -0.0008 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4593    3.3100   -0.5175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9724   -1.4077   -0.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3525   -0.0713   -2.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4051   -0.5406   -2.7423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2704   -1.4852   -2.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8760    1.1914   -2.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0379   -0.3809    1.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1139   -0.9891   -1.5893 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124   -1.0477    0.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7950    1.7905    0.9941 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9622    3.3843   -1.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5088    3.5835   -0.6265 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8993    0.1174   -1.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6819    0.6500   -2.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6192   -2.5366   -0.4559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5848   -0.1997   -3.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8567    5.1257    0.1469 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  0  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  0  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  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
 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-oxolanyl]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)-5-(hydroxymethyl)-4-oxidanyl-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_IUPAC_INCHI>
InChI=1S/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

> <PUBCHEM_IUPAC_INCHIKEY>
MXHRCPNRJAMMIM-SHYZEUOFSA-N

> <PUBCHEM_XLOGP3>
-1.6

> <PUBCHEM_EXACT_MASS>
228.074621

> <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>
228.074621

> <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_COORDINATE_TYPE>
1
5
255

> <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

$$$$