75619
  -OEChem-05302104192D

 25 25  0     1  0  0  0  0  0999 V2000
    4.1100    1.3044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8042    0.9442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1590    0.9953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942   -0.6519    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1485   -1.2908    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6485    0.2480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453   -0.3429    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3884   -1.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3395   -0.7030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8532    0.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6485    0.2480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511    0.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9575   -0.7030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5164   -0.9494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8998   -1.3938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6795   -1.5595    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5653   -1.2584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1485   -1.9108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2840    0.7496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5472   -0.8946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084    0.2978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -0.4834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1916   -0.8815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2389    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
  7  4  1  6  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>
75619

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-2-acetamido-3-(1<I>H</I>-imidazol-5-yl)propanoic acid

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

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

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

> <PUBCHEM_IUPAC_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)/t7-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
KBOJOGQFRVVWBH-ZETCQYMHSA-N

> <PUBCHEM_XLOGP3_AA>
-0.7

> <PUBCHEM_EXACT_MASS>
197.08004122

> <PUBCHEM_MOLECULAR_FORMULA>
C8H11N3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
197.19

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)N[C@@H](CC1=CN=CN1)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
95.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
197.08004122

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
7  4  6
5  13  8
5  9  8
6  11  8
6  13  8
9  11  8

$$$$
