53859791
  -OEChem-05302104322D

 28 28  0     1  0  0  0  0  0999 V2000
    4.6056    1.8830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7867    0.1604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0179    2.6920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6166    1.6739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8854   -2.3965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3854   -0.8576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2044    0.8649    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7976   -0.0486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3854   -0.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0764   -1.8087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1989    0.9694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6944   -1.8087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0233    2.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8854   -3.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4356    3.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878    0.8001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    0.2981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3670   -0.4946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.6091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4868   -2.0003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2841   -2.0003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2654   -3.3965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8854   -4.0165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5054   -3.3965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9372    3.7609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0711    3.8981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9340    3.0321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2222    1.9478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 28  1  0  0  0  0
  2 11  2  0  0  0  0
  3 13  2  0  0  0  0
  7  4  1  6  0  0  0
  4 13  1  0  0  0  0
  4 19  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  5 14  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  2  0  0  0  0
 10 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 15  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
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53859791

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
257

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMAAAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAABgAAAHgAQCAAACCjBlgQvmBfMEgCoARX3fAAAgC0xEqABUIG4cAiCaBJA2SGUQAAMlgLQQCC8EQIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-acetamido-3-(1-methylimidazol-4-yl)propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-acetamido-3-(1-methyl-4-imidazolyl)propanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-2-acetamido-3-(1-methylimidazol-4-yl)propanoic acid

> <PUBCHEM_IUPAC_NAME>
(2S)-2-acetamido-3-(1-methylimidazol-4-yl)propanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-acetamido-3-(1-methylimidazol-4-yl)propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-acetamido-3-(1-methylimidazol-4-yl)propionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H13N3O3/c1-6(13)11-8(9(14)15)3-7-4-12(2)5-10-7/h4-5,8H,3H2,1-2H3,(H,11,13)(H,14,15)/t8-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
GVRCKHXHWSYDEF-QMMMGPOBSA-N

> <PUBCHEM_XLOGP3_AA>
-0.7

> <PUBCHEM_EXACT_MASS>
211.09569129

> <PUBCHEM_MOLECULAR_FORMULA>
C9H13N3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
211.22

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)NC(CC1=CN(C=N1)C)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)N[C@@H](CC1=CN(C=N1)C)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
84.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
211.09569129

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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  10  8
5  12  8
6  12  8
6  9  8
9  10  8

$$$$
