793
  -OEChem-05302104122D

 19 19  0     1  0  0  0  0  0999 V2000
    4.4918    1.0656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5896    0.4476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249   -1.1997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7871   -0.8605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2871    0.6784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0270   -0.5817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2839    0.0874    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.9781   -0.2727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2871    0.6784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3328   -0.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5961   -0.2727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5384   -0.9634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3181   -1.1291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8735    0.2790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7871   -1.4804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9226    1.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1858   -0.4643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0310    1.4804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 18  1  0  0  0  0
  2 10  1  0  0  0  0
  2 19  1  0  0  0  0
  3 10  2  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 15  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  2  0  0  0  0
  9 16  1  0  0  0  0
 11 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
793

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
151

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBjMAAAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAABgAAAHgAQCAAACBzhlgYtmBbJkgCoART3bAIAgC2xEqABUYF4cAiBeBJAmQCUQAAO0ANBQCC8EQIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H8N2O3/c9-5(6(10)11)1-4-2-7-3-8-4/h2-3,5,9H,1H2,(H,7,8)(H,10,11)

> <PUBCHEM_IUPAC_INCHIKEY>
ACZFBYCNAVEFLC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-0.7

> <PUBCHEM_EXACT_MASS>
156.05349212

> <PUBCHEM_MOLECULAR_FORMULA>
C6H8N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
156.14

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

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

> <PUBCHEM_CACTVS_TPSA>
86.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
156.05349212

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
7  1  3
4  11  8
4  8  8
5  11  8
5  9  8
8  9  8

$$$$
