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>
3749

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
KEGG

> <PUBCHEM_EXT_DATASOURCE_REGID>
C00465

> <PUBCHEM_SUBSTANCE_COMMENT>
Is a reactant or product of enzyme EC 2.4.2.1

> <PUBCHEM_SUBSTANCE_SYNONYM>
120-73-0
C00465
Purine

> <PUBCHEM_GENERIC_REGISTRY_NAME>
120-73-0

> <PUBCHEM_XREF_EXT_ID>
C00465

> <PUBCHEM_GENBANK_PROTEIN_ID>
230387
230388
1311143
1633413
1633414
1633415
1633416
1633417
1633418
2624420
3318947
3402089
3402090
3402091
3402092
3402093
3892013
3892014
3892015
4558113
4558114
4699622
4699623
6730447
6730448
6730449
11514560
15825908
15825909
15825910
15825923
15825924
15825925
17942804
17942805
17942806
17942807
17942808
17942809
34809932
34809933
34809934
34809935
34809936
34809937
34809938
34809939
34809940
34809941
34809942
34809943
37926571
37926875
37926876
37926877
39654483
39654484
39654485
39654486
39654487
39654488
39654489
39654490
39654491
39654532
39654533
39654534
39654535
39654536
39654537
39654538
39654539
39654540
39654541
39654542
39654543
39654544
39654545
39654546
39654547
39654548
39654549
39654559
39654560
39654561
40889931
40889932
40889933
40889934
40889935
40889936
40889958
40889959
40889960
40889961
40889962
40889963
42543541
42543882
42543893
46015035
46015036
46015037
46015038
46015039
46015040
46015041
46015042
46015043
46015044
46015045
46015046
46015048
46015049
46015050
46015051
46015052
46015053
47168426
47168427
47168428
47168429
47168430
47168431
47168568
47168594
47168595
47168596
47168597
47168598
47168599
49258474
51247896
56554300
56554301
56554302
56554499
56554500
56554501
56554502
56554503
56554504
58176568
58176981
58176982
61679814
61679817
61679818
62738888
62738889
62738890
62738891
62738892
62738893
62738894
66361144
66361145
66361146
67463821
67463822
67463823
67463824
67463825
67463826
67463827
67463828
67463829
75766379
82407786
82407787
82407788
82408039
88191887
109157100
109157101
109157102
112489887
112489888

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

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.genome.jp/dbget-bin/www_bget?cpd+C00465

> <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

$$$$