5789
  -OEChem-02210614302D

 31 32  0     1  0  0  0  0  0999 V2000
    5.4641    2.3725    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
    2.9230   -1.2153    0.0000 C   0  0  0  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
    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
    2.8660    0.8725    0.0000 C   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
    3.7321   -0.6275    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2321   -2.1664    0.0000 C   0  0  2  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
    3.7321    0.3725    0.0000 N   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
    2.6443   -2.9754    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
    2.0000    0.3725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411   -1.2153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741    1.8355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.6825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    2.9094    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
    2.6130   -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
    4.2626   -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
    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
    4.8444   -2.0694    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
    6.1788   -3.3725    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
  1  5  1  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  2  5  2  0  0  0  0
  2 12  1  0  0  0  0
  2 21  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
 10  4  1  6  0  0  0
  4 13  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  6  1  0  0  0  0
  6 11  1  0  0  0  0
  6 15  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 16  2  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  1  0  0  0
  8 26  1  0  0  0  0
  9 12  1  6  0  0  0
  9 17  1  0  0  0  0
  9 27  1  0  0  0  0
 10 17  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
5789

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQA4c8AAAAAAAAAAAAAAAAAAIAEAACAAAAAAAAAAAAAAHgAAAAAIEADhFAwAAAMGgAAGwANWAQKIAIAAUAAAAAAIAQAAEIFAAACBAAIPAEAOAAMiBwow8MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_NIST_INCHI>
InChI=1/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1/f/h11H

> <PUBCHEM_CACTVS_XLOGP>
-1.23

> <PUBCHEM_OPENEYE_MF>
C10H14N2O5

> <PUBCHEM_OPENEYE_MW>
242.229

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)O

> <PUBCHEM_CACTVS_TPSA>
99.1

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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_SUBSTANCE_ID>
3514

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
KEGG

> <PUBCHEM_EXT_DATASOURCE_REGID>
C00214

> <PUBCHEM_SUBSTANCE_COMMENT>
Is a reactant or product of enzyme EC 2.4.2.4
Is a reactant or product of enzyme EC 2.4.2.6
Is a reactant or product of enzyme EC 2.7.1.21
Is a reactant or product of enzyme EC 2.7.1.114
Is a reactant or product of enzyme EC 2.7.1.118
Is a reactant or product of enzyme EC 3.1.3.5
Is a reactant or product of enzyme EC 3.1.3.35

> <PUBCHEM_SUBSTANCE_SYNONYM>
50-89-5
C00214
Deoxythymidine
Thymidine

> <PUBCHEM_GENERIC_REGISTRY_NAME>
50-89-5

> <PUBCHEM_XREF_EXT_ID>
C00214

> <PUBCHEM_GENBANK_PROTEIN_ID>
230379
2624649
2624651
2624653
3212553
3212554
4139737
4139832
4139833
4139834
4139835
4139840
4139841
4139842
4139843
4389347
4389348
4389449
4389450
4557968
4699874
4699875
5107601
5107602
5542500
5542532
5542533
5822278
5822279
9955125
9955126
10120853
10120854
10120871
10120872
10121034
10121035
11513943
11513944
11513946
11513947
11513949
11513950
13786784
13786785
13786786
13786787
14278287
14278288
20150067
20150068
20150069
20150070
20150071
20150072
20150073
24987754
33357776
33357777
33357778
33357779
38492740
38492741
38492742
38492743
38492744
38492745
38492746
38492747
38492748
38492749
38492750
38492751
38492753
38492754
42543737
47168972
47168973
47168974
47168975
47168976
47168977
47168979
47168980
47168981
47168982
47168983
47168984
47168993
47168994
47168995
48425254
48425255
49258343
49258344
50513263
50513264
50513265
50513266
52695314
58177292
58177293
58177294
58177295
58177296
58177297
58177298
58177299
58177447
58177448
58177449
58177450
60594475
60594476
61680155
61680156
61680157
61680158
61680159
61680160
61680161
61680162
73536040
73536041

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.genome.jp/kegg/kegg2.html

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.genome.jp/dbget-bin/www_bget?cpd+C00214

> <PUBCHEM_CID_ASSOCIATIONS>
5789  1

> <PUBCHEM_BONDANNOTATIONS>
2  12  8
2  5  8
10  4  6
5  6  8
6  11  8
7  11  8
7  12  8
8  14  5
9  12  6

$$$$