656129
  -OEChem-06191321072D

 15 15  0     0  0  0  0  0  0999 V2000
    2.8660   -1.8644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6356    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    2.1744    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411    1.2234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9230    1.2234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320    2.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -0.9470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -0.2568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1307    1.0318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3334    1.0318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5965    2.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.1744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 15  1  0  0  0  0
  2  9  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
656129

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
116

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBjMAAAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAABgAAAHgAACAAAAADBggQtmBcMEgCoABC3bAAAgC0REqAJQACYMACCSAAACCAQAAAIAAKQACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-imidazol-1-ylacetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-(1-imidazolyl)acetic acid

> <PUBCHEM_IUPAC_NAME>
2-imidazol-1-ylacetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-imidazol-1-ylethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-imidazol-1-ylacetic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C5H6N2O2/c8-5(9)3-7-2-1-6-4-7/h1-2,4H,3H2,(H,8,9)

> <PUBCHEM_IUPAC_INCHIKEY>
QAFBDRSXXHEXGB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-0.3

> <PUBCHEM_EXACT_MASS>
126.042927

> <PUBCHEM_MOLECULAR_FORMULA>
C5H6N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
126.11334

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CN(C=N1)CC(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CN(C=N1)CC(=O)O

> <PUBCHEM_CACTVS_TPSA>
55.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
126.042927

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
3  6  8
3  7  8
4  7  8
4  8  8
6  8  8

$$$$