64959
  -OEChem-02210614352D

 32 34  0     1  0  0  0  0  0999 V2000
    6.1279   -1.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5504    2.4965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -2.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8578    1.5449    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8083    1.2342    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8065    0.2342    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8550   -0.0732    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7321   -0.8284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.3284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -2.6332    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -1.0237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2208    3.2384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6183    1.8206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6145   -0.3550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -3.8284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2686    0.7369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7479   -1.8284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1695    2.9857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0025    2.2063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2456    1.6429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7123    1.8467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3595    0.5147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2926   -0.5123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -0.2084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.6384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0302    3.8284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1843    1.5674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1814   -0.1038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  1 14  1  0  0  0  0
  1 21  1  0  0  0  0
  7  2  1  6  0  0  0
  2 15  1  0  0  0  0
  2 22  1  0  0  0  0
  2 23  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  4 11  1  0  0  0  0
  4 14  1  0  0  0  0
  5 12  1  0  0  0  0
  5 18  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 19  2  0  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  1  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  1  0  0  0
  9 26  1  0  0  0  0
 10 14  1  6  0  0  0
 10 20  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
64959

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQC4c8AAAAAAAAAAAAAAAABAYgEAACwAAAAAAAABWAAAHgAAgAAIEADhHAgAsAUGlgAWzBdxBwGogIAAdKAQFy2oAVABWINAVCDIQAoPiEAeANMiBQow8GAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-3H-purine-2,6-dione

> <PUBCHEM_IUPAC_CAS_NAME>
9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-3H-purine-2,6-dione

> <PUBCHEM_IUPAC_NAME>
9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-2,6-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-2,6-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl]-3H-purine-2,6-quinone

> <PUBCHEM_NIST_INCHI>
InChI=1/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19)/t3-,5-,6-,9-/m1/s1/f/h12-13H

> <PUBCHEM_CACTVS_XLOGP>
-2.698

> <PUBCHEM_OPENEYE_MF>
C10H12N4O6

> <PUBCHEM_OPENEYE_MW>
284.226

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=NC2=C(N1C3C(C(C(O3)CO)O)O)NC(=O)NC2=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)NC2=O

> <PUBCHEM_CACTVS_TPSA>
145.94

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
6

> <PUBCHEM_SUBSTANCE_ID>
206897

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChemIDplus

> <PUBCHEM_EXT_DATASOURCE_REGID>
000146805

> <PUBCHEM_SUBSTANCE_SYNONYM>
146-80-5
1H-Purine-2,6-dione, 3,9-dihydro-9-beta-D-ribofuranosyl-
9-beta-D-Ribofuranosylxanthine
AI3-52693
EINECS 205-679-9
NSC 18930
Xanthine riboside
Xanthosine
beta-D-Ribofuranoside, xanthine-9

> <PUBCHEM_GENERIC_REGISTRY_NAME>
146-80-5

> <PUBCHEM_XREF_EXT_ID>
000146805

> <PUBCHEM_EXT_DATASOURCE_URL>
http://chem.sis.nlm.nih.gov/chemidplus/

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://chem.sis.nlm.nih.gov/chemidplus/direct.jsp?result=advanced&regno=000146805

> <PUBCHEM_CID_ASSOCIATIONS>
64959  1

> <PUBCHEM_BONDANNOTATIONS>
1  13  8
1  14  8
10  14  6
7  2  6
3  13  8
3  4  8
3  5  8
4  11  8
4  14  8
5  12  8
6  11  8
6  12  8
8  16  5
9  17  5

$$$$