12717
 Wcorina  10100417213D 1   1.00000     0.00000 
CORINA evaluation license 3.40 0067  02.08.2006
 13 12  0     0  0  0  0  0  0999 V2000
   -0.0171    1.4118    0.0098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5859   -2.0653    1.6251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6822   -1.1413    2.2621 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2202   -0.0413   -0.0194 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2565   -0.7538    0.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4868   -1.3341    1.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1783   -0.6620   -0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0791   -0.0855   -0.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2038   -1.5601   -0.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1929   -1.7419   -0.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8608    1.8171    0.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6901   -2.4166    2.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 12  1  0  0  0  0
  2  7  1  0  0  0  0
  2 13  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  8 11  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12717

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
102

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAECAAAAADBgAYACAIQAgAIAACQmAAAAAAAAAAgAACIAAACAAAAACAAAAAABgAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[formyl(hydroxy)amino]acetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[formyl(hydroxy)amino]acetic acid

> <PUBCHEM_IUPAC_NAME>
2-[formyl(hydroxy)amino]acetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[methanoyl(oxidanyl)amino]ethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[formyl(hydroxy)amino]acetic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C3H5NO4/c5-2-4(8)1-3(6)7/h2,8H,1H2,(H,6,7)

> <PUBCHEM_IUPAC_INCHIKEY>
URJHVPKUWOUENU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-1.2

> <PUBCHEM_EXACT_MASS>
119.021858

> <PUBCHEM_MOLECULAR_FORMULA>
C3H5NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
119.0761

> <PUBCHEM_OPENEYE_CAN_SMILES>
C(C(=O)O)N(C=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C(C(=O)O)N(C=O)O

> <PUBCHEM_CACTVS_TPSA>
77.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
119.021858

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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

$$$$