518748
  -OEChem-03261011592D

 22 22  0     0  0  0  0  0  0999 V2000
    2.8090    0.8674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8870   -1.4281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3122    1.8153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1928   -1.7882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7770    0.1681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7281   -0.1410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180    1.4552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691    1.1462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090    2.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9360   -1.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090    2.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.4552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0949   -2.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8143    0.4730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3477   -0.1193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3163   -0.2468    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6734    2.9079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9446    2.9079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103    1.2636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7014   -2.2774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2238   -3.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4885   -2.5352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 12  1  0  0  0  0
  2 10  1  0  0  0  0
  2 13  1  0  0  0  0
  3  8  2  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 11  1  0  0  0  0
  9 17  1  0  0  0  0
 11 12  2  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
518748

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
204

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByOAAAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAABgAAAHgAQAAAACAThkAYyDILABECIAKnSmAKCCAAkIAAIiIHODMgOJjKEtT+HGSjkxhGYqYaYFwIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 2-(furan-2-carbonylamino)acetate

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

> <PUBCHEM_IUPAC_NAME>
methyl 2-(furan-2-carbonylamino)acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 2-(furan-2-ylcarbonylamino)ethanoate

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

> <PUBCHEM_NIST_INCHI>
InChI=1S/C8H9NO4/c1-12-7(10)5-9-8(11)6-3-2-4-13-6/h2-4H,5H2,1H3,(H,9,11)

> <PUBCHEM_NIST_INCHIKEY>
MPRFBNLQEYNYQK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
0.2

> <PUBCHEM_EXACT_MASS>
183.053158

> <PUBCHEM_MOLECULAR_FORMULA>
C8H9NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
183.16136

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC(=O)CNC(=O)C1=CC=CO1

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC(=O)CNC(=O)C1=CC=CO1

> <PUBCHEM_CACTVS_TPSA>
68.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
183.053158

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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  12  8
1  7  8
11  12  8
7  9  8
9  11  8

$$$$