135403803
  -OEChem-04282423252D

 20 21  0     0  0  0  0  0  0999 V2000
    4.2690   -1.7979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671   -0.3254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7953   -1.8221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.2979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0290   -0.8326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.2021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0290    1.2367    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.2021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350   -0.3187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350    0.7229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7991   -0.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.6079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4708    1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.8221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.8921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2028   -0.6375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 15  1  0  0  0  0
  2 20  1  0  0  0  0
  3 15  2  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 16  1  0  0  0  0
  5  9  2  0  0  0  0
  5 13  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  2  0  0  0  0
  7 10  2  0  0  0  0
  7 14  1  0  0  0  0
  8 12  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
135403803

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
342

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBjsAAAAAAAAAAAAAAAAAAAAAAAAAAsQAAAAAAAAACBgAAAHgAQCAAACAjBlgQtuBLIEgCoARf3fASAgC0XEiABUAG4fECCREhASCAUQIgCAQLQEOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-amino-4-oxo-3H-pteridine-6-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-amino-4-oxo-3H-pteridine-6-carboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-amino-4-oxo-3<I>H</I>-pteridine-6-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
2-amino-4-oxo-3H-pteridine-6-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-azanyl-4-oxidanylidene-3H-pteridine-6-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-amino-4-keto-3H-pteridine-6-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H5N5O3/c8-7-11-4-3(5(13)12-7)10-2(1-9-4)6(14)15/h1H,(H,14,15)(H3,8,9,11,12,13)

> <PUBCHEM_IUPAC_INCHIKEY>
QABAUCFGPWONOG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-1.5

> <PUBCHEM_EXACT_MASS>
207.03923904

> <PUBCHEM_MOLECULAR_FORMULA>
C7H5N5O3

> <PUBCHEM_MOLECULAR_WEIGHT>
207.15

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=C(N=C2C(=O)NC(=NC2=N1)N)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=C(N=C2C(=O)NC(=NC2=N1)N)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
131

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
207.03923904

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  14  8
4  11  8
4  12  8
5  13  8
5  9  8
6  10  8
6  12  8
7  10  8
7  14  8
9  10  8
9  11  8

$$$$
