764
  -OEChem-02210611192D

 16 17  0     0  0  0  0  0  0999 V2000
    6.6648   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0812    0.6147    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0812   -0.9947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2848   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2738    1.2041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  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  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  2  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
764

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQCgY4AAAAAAAAAAAAAAAAAAYAEAACAAAAAAAAABQAAAHgAAgAAAEAABCAgAsAUElgCQyRZxBwGogIAAdKAQly2ogVEBSIBAVCBIQAgIgAAUAEACAAAAAGAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-amino-3,7-dihydropurin-6-one

> <PUBCHEM_IUPAC_CAS_NAME>
2-amino-3,7-dihydropurin-6-one

> <PUBCHEM_IUPAC_NAME>
2-amino-3,7-dihydropurin-6-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-amino-3,7-dihydropurin-6-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-amino-3,7-dihydropurin-6-one

> <PUBCHEM_NIST_INCHI>
InChI=1/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)/f/h7,9H,6H2

> <PUBCHEM_CACTVS_XLOGP>
-0.906

> <PUBCHEM_OPENEYE_MF>
C5H5N5O

> <PUBCHEM_OPENEYE_MW>
151.126

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

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

> <PUBCHEM_CACTVS_TPSA>
96.16

> <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>
149248

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChemIDplus

> <PUBCHEM_EXT_DATASOURCE_REGID>
000073405

> <PUBCHEM_SUBSTANCE_SYNONYM>
11006-44-3
15986-36-4
2-Amino-1,7-dihydro-6H-purin-6-one
2-Amino-6-hydroxypurine
2-Amino-6-purinol
2-Aminohypoxanthine
37432-34-1
492-33-1
54435-87-9
6-Hydroxy-2-aminopurine
69257-39-2
6H-Purin-6-one, 2-amino-1,7-dihydro-
73-40-5
8039-79-0
AI3-24393
C.I. 75170
C.I. Natural White 1
CI 75170
CI Natural white 1
Dew Pearl
EINECS 200-799-8
GUANINE
Guanin
Guanine enol
HSDB 2127
Hypoxanthine, 2-amino-
Mearlmaid
Natural Pearl Essence
Natural White 1
Naturon
Pathocidin
Pearl Essence
Stella Polaris

> <PUBCHEM_GENERIC_REGISTRY_NAME>
11006-44-3
15986-36-4
37432-34-1
492-33-1
54435-87-9
69257-39-2
73-40-5
8039-79-0

> <PUBCHEM_XREF_EXT_ID>
000073405

> <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=000073405

> <PUBCHEM_CID_ASSOCIATIONS>
764  1

> <PUBCHEM_BONDANNOTATIONS>
1  7  8
1  9  8
2  3  8
2  4  8
2  7  8
3  8  8
3  9  8
4  10  8
5  10  8
5  8  8

$$$$