1188
  -OEChem-02210614352D

 15 16  0     0  0  0  0  0  0999 V2000
    6.1279   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    0.6147    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -1.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -0.9947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    1.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7479   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7369    1.2041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  9  2  0  0  0  0
  1 12  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
1188

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQCwY4AAAAAAAAAAAAAAAAAAYAEAACwAAAAAAAABWAAAHgAAgAAAEAABCAgAsAUElgCQyRZxBwGogIAAdKAQly2ogVEBSIBAVCBIQAgIiAAUAEAiBQAAAGAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3,7-dihydropurine-2,6-dione

> <PUBCHEM_IUPAC_CAS_NAME>
3,7-dihydropurine-2,6-dione

> <PUBCHEM_IUPAC_NAME>
3,7-dihydropurine-2,6-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3,7-dihydropurine-2,6-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3,7-dihydropurine-2,6-quinone

> <PUBCHEM_NIST_INCHI>
InChI=1/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)/f/h6,8-9H

> <PUBCHEM_CACTVS_XLOGP>
-1.051

> <PUBCHEM_OPENEYE_MF>
C5H4N4O2

> <PUBCHEM_OPENEYE_MW>
152.111

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=NC2=C(N1)C(=O)NC(=O)N2

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=NC2=C(N1)C(=O)NC(=O)N2

> <PUBCHEM_CACTVS_TPSA>
86.88

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
15

> <PUBCHEM_SUBSTANCE_ID>
149179

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChemIDplus

> <PUBCHEM_EXT_DATASOURCE_REGID>
000069896

> <PUBCHEM_SUBSTANCE_SYNONYM>
16819-86-6
1H-Purine-2,6-diol
1H-Purine-2,6-dione, 3,7-dihydro-
2,6(1,3)-Purinedion
2,6-Dioxo-1,2,3,6-tetrahydropurine
2,6-Dioxopurine
28522-58-9
3,7-Dihydro-1H-purine-2,6-dione
33669-67-9
42911-15-9
6050-36-8
6053-41-4
69-89-6
9H-Purine-2,6-(1H,3H)-dione
9H-Purine-2,6-diol
AI3-52268
CCRIS 994
EINECS 200-718-6
EPA Pesticide Chemical Code 116900
Isoxanthine
NSC 14664
Pseudoxanthine
Purine-2(3H),6(1H)-dione
Purine-2,6-(1H,3H)-dione
Purine-2,6-diol
USAF CB-17
XAN
XANTHINE
Xanthic oxide
Xanthin
Xanthine (VAN) (8CI)

> <PUBCHEM_GENERIC_REGISTRY_NAME>
16819-86-6
28522-58-9
33669-67-9
42911-15-9
6050-36-8
6053-41-4
69-89-6

> <PUBCHEM_XREF_EXT_ID>
000069896

> <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=000069896

> <PUBCHEM_CID_ASSOCIATIONS>
1188  1

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

$$$$