273260
  -OEChem-03101014052D

 25 25  0     1  0  0  0  0  0999 V2000
    5.8475    1.3044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1533    0.9442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7985    0.9953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2633   -0.6519    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -1.2908    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090    0.2480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3122   -0.3429    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5691   -1.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180   -0.7030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1043    0.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090    0.2480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0064    0.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9575   -0.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4411   -0.9494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2780   -1.5595    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0577   -1.3938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3922   -1.2584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -1.9108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6734    0.7496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -0.8946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7659   -0.8815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5472   -0.4834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1491    0.2978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7186    1.9108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 25  1  0  0  0  0
  2 10  2  0  0  0  0
  3 12  2  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  4 18  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  5 19  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 11  2  0  0  0  0
 11 20  1  0  0  0  0
 12 14  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
273260

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
232

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMAAAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAABgAAAHgAQCAAACCjBlgQvmBbJkgCoARX3fAAAgC2xEqABUYG4cAiCaBJA2SGUQAAMlgLQQCC8EQIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-acetamido-3-(1H-imidazol-5-yl)propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-acetamido-3-(1H-imidazol-5-yl)propanoic acid

> <PUBCHEM_IUPAC_NAME>
2-acetamido-3-(1H-imidazol-5-yl)propanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-acetamido-3-(1H-imidazol-5-yl)propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-acetamido-3-(1H-imidazol-5-yl)propionic acid

> <PUBCHEM_NIST_INCHI>
InChI=1S/C8H11N3O3/c1-5(12)11-7(8(13)14)2-6-3-9-4-10-6/h3-4,7H,2H2,1H3,(H,9,10)(H,11,12)(H,13,14)

> <PUBCHEM_NIST_INCHIKEY>
KBOJOGQFRVVWBH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-0.7

> <PUBCHEM_EXACT_MASS>
197.080041

> <PUBCHEM_MOLECULAR_FORMULA>
C8H11N3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
197.19124

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)NC(CC1=CN=CN1)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)NC(CC1=CN=CN1)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
95.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
197.080041

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
4

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
5  13  8
5  9  8
6  11  8
6  13  8
7  8  3
9  11  8

$$$$