21863
  -OEChem-08130916282D

 19 19  0     0  0  0  0  0  0999 V2000
    2.8090    0.6816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3122    1.6295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8870   -1.6140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1928   -1.9741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7770   -0.0178    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180    1.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7281   -0.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691    0.9604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090    2.2204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090    2.2204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9360   -1.3050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3477   -0.3052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8143    0.2872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3163   -0.4327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6734    2.7220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9446    2.7220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103    1.0778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0159   -2.2204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 11  1  0  0  0  0
  2  8  2  0  0  0  0
  3 12  1  0  0  0  0
  3 19  1  0  0  0  0
  4 12  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  2  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21863

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
192

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBiOAAAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAABgAAAHgAQCAAACAThkAYwDILABkCIAKnSmAKCCAAkIAAIiIHODMgOJjKEtT+HGSjkxhGYqYaYFwIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(furan-2-carbonylamino)acetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[2-furyl(oxo)methyl]amino]acetic acid

> <PUBCHEM_IUPAC_NAME>
2-(furan-2-carbonylamino)acetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(furan-2-ylcarbonylamino)ethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(2-furoylamino)acetic acid

> <PUBCHEM_NIST_INCHI>
InChI=1S/C7H7NO4/c9-6(10)4-8-7(11)5-2-1-3-12-5/h1-3H,4H2,(H,8,11)(H,9,10)

> <PUBCHEM_NIST_INCHIKEY>
KSPQDMRTZZYQLM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
-0.1

> <PUBCHEM_EXACT_MASS>
169.037508

> <PUBCHEM_MOLECULAR_FORMULA>
C7H7NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
169.13478

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=COC(=C1)C(=O)NCC(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=COC(=C1)C(=O)NCC(=O)O

> <PUBCHEM_CACTVS_TPSA>
79.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
169.037508

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  11  8
1  6  8
10  11  8
6  9  8
9  10  8

$$$$