968
  -OEChem-04252411542D

 37 38  0     1  0  0  0  0  0999 V2000
    3.2044   -3.1217    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.0655   -0.6571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6346   -0.3481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9623   -2.4172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7922   -2.3126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6065    0.9307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2764    1.4307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6166   -3.9307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3954   -2.5339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8745    3.9307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1424   -0.0693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0134   -3.7094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8745    0.9307    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7405    2.4307    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6835   -0.6571    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3745   -1.6082    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.8745   -0.0693    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.3745   -1.6082    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.7867   -2.4172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0085    1.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7405    1.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0085    2.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8745    2.9307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1424    0.9307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1219   -1.0955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0930   -2.1606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4269    0.2122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7621   -1.5112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6158   -3.0132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3440   -2.6890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0953   -0.7629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7101   -2.9836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4715    2.7407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2774    2.7407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7395    1.1207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.8659    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4602   -1.9173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  1 12  2  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3 15  1  0  0  0  0
  3 31  1  0  0  0  0
  4 16  1  0  0  0  0
  4 32  1  0  0  0  0
  5 19  1  0  0  0  0
  6 21  2  0  0  0  0
  7 24  1  0  0  0  0
  7 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 23  2  0  0  0  0
 11 24  2  0  0  0  0
 13 17  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 21  1  0  0  0  0
 14 23  1  0  0  0  0
 14 34  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 25  1  0  0  0  0
 16 18  1  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
 18 19  1  0  0  0  0
 18 28  1  0  0  0  0
 19 29  1  0  0  0  0
 19 30  1  0  0  0  0
 20 22  2  0  0  0  0
 20 24  1  0  0  0  0
 22 23  1  0  0  0  0
 22 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
968

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
643

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzPAIAAAAAAAAAAAAAAAAAASAAAAAgAAAAAAAAAAAAAAAAHgAQCCAACBzhgAYBCAPABxCIQCXSWICAAAAAAgAACACIAECDFAIAgCAOUAAPFyKTEcDwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[3,4-dihydroxy-5-(phosphonooxymethyl)tetrahydrofuran-2-yl]-2,6-dioxo-pyrimidine-4-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
3-[3,4-dihydroxy-5-(phosphonooxymethyl)-2-oxolanyl]-2,6-dioxo-4-pyrimidinecarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-2,6-dioxopyrimidine-4-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
3-[3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-2,6-dioxopyrimidine-4-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[3,4-bis(oxidanyl)-5-(phosphonooxymethyl)oxolan-2-yl]-2,6-bis(oxidanylidene)pyrimidine-4-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[3,4-dihydroxy-5-(phosphonooxymethyl)tetrahydrofuran-2-yl]-2,6-diketo-pyrimidine-4-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H13N2O11P/c13-5-1-3(9(16)17)12(10(18)11-5)8-7(15)6(14)4(23-8)2-22-24(19,20)21/h1,4,6-8,14-15H,2H2,(H,16,17)(H,11,13,18)(H2,19,20,21)

> <PUBCHEM_IUPAC_INCHIKEY>
KYOBSHFOBAOFBF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-4.2

> <PUBCHEM_EXACT_MASS>
368.02569623

> <PUBCHEM_MOLECULAR_FORMULA>
C10H13N2O11P

> <PUBCHEM_MOLECULAR_WEIGHT>
368.19

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=C(N(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O)O)O)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=C(N(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O)O)O)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
203

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
368.02569623

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
17  13  3
13  20  8
13  21  8
14  21  8
14  23  8
18  19  3
20  22  8
22  23  8
15  3  3
16  4  3

$$$$