1044
  -OEChem-02070814312D

 13 14  0     0  0  0  0  0  0999 V2000
    4.6783    0.6077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -1.0018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.1970    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3030    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    0.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -0.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -0.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709    1.1970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.4230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819   -0.1970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.0070    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 10  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  2  0  0  0  0
  3  6  2  0  0  0  0
  3  9  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
1044

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
105

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBjgAAAAAAAAAAAAAAAAAAAAWAAAAAsAAAAAAAAAFgB+AAAHAAQAAAACAjBFwQt8L7JkACgARZnZACAgC2REqABUaA4dBCASIBASEAUBAgIEAJAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
7H-purine

> <PUBCHEM_IUPAC_CAS_NAME>
7H-purine

> <PUBCHEM_IUPAC_NAME>
7H-purine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7H-purine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7H-purine

> <PUBCHEM_NIST_INCHI>
InChI=1/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9)/f/h7H

> <PUBCHEM_CACTVS_XLOGP>
-0.2

> <PUBCHEM_EXACT_MASS>
120.043596

> <PUBCHEM_MOLECULAR_FORMULA>
C5H4N4

> <PUBCHEM_MOLECULAR_WEIGHT>
120.11206

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=C2C(=NC=N1)N=CN2

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=C2C(=NC=N1)N=CN2

> <PUBCHEM_CACTVS_TPSA>
54.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
120.043596

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
4

> <PUBCHEM_SUBSTANCE_ID>
17396579

> <PUBCHEM_SUBSTANCE_VERSION>
1

> <PUBCHEM_EXT_DATASOURCE_NAME>
KEGG

> <PUBCHEM_EXT_DATASOURCE_REGID>
C15587

> <PUBCHEM_SUBSTANCE_COMMENT>
Is a reactant or product of enzyme EC 2.4.1.1
Is a reactant or product of enzyme EC 3.2.2.1

> <PUBCHEM_SUBSTANCE_SYNONYM>
C15587
Purine

> <PUBCHEM_XREF_EXT_ID>
C15587

> <PUBCHEM_GENBANK_PROTEIN_ID>
229948
229949
229950
229951
229952
230542
230866
231016
231141
231213
231257
231258
231259
231260
231300
231322
231323
231324
231325
442605
442606
442607
442608
442964
494494
494495
494496
494497
1633146
1633147
1827759
1827760
1827888
1827889
1827890
1827891
2392703
2392704
2392705
2392706
2624861
2624862
2914396
3318706
3318708
4558003
4558004
5542506
5542507
6729697
6729759
6729822
6729832
6729833
6729837
6729838
6729839
6730143
7246003
7246004
8569323
8569398
8569431
8569432
8569433
8569434
8569507
9955129
10120741
10120742
10120743
10120835
10120893
10120894
10835439
10835441
10835442
10835443
10835444
10835445
10835446
10835850
11514105
11514106
11514121
11514122
12084528
14719514
15988099
15988100
17943413
17943414
17943415
17943416
18655557
20664287
20664288
20664291
20664292
20664295
20664296
21465840
21465841
21465842
21465843
21730869
21730870
27065325
27065326
27065354
27065355
34810068
34810069
34810070
34810071
48425280
48425281
49258414
49258415
49258416
49259424
61680365
62738462
62738463
62738464
66360545
66360546
66361339
66361340
75766326
75766327
75766329
75766330
78101462
78101463
78101508
78101509
85543899
85543900
85543902
85543903
85543918
85543919
93278523
93278542
109157541
109157542
109157545
109157552
109157610
109157611
109157612
109157613
110591398
114793436
114793437

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

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.genome.jp/dbget-bin/www_bget?cpd+C15587

> <PUBCHEM_CID_ASSOCIATIONS>
1044  1

> <PUBCHEM_BONDANNOTATIONS>
1  5  8
1  8  8
2  6  8
2  8  8
3  6  8
3  9  8
4  7  8
4  9  8
5  6  8
5  7  8

$$$$