66091
  -OEChem-05062419362D

 22 21  0     1  0  0  0  0  0999 V2000
    2.5929    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5897    4.4280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1249    2.7807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7871    3.1200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4918    5.0460    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2871    4.6588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0270    3.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2839    4.0679    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9781    3.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2871    4.6588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3328    3.7589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5961    3.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5384    3.0171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3181    2.8513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8735    4.2595    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7871    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9226    5.1604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0310    5.4609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0814    5.2376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1858    3.5162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5929    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 11  1  0  0  0  0
  2 21  1  0  0  0  0
  3 11  2  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  4 16  1  0  0  0  0
  8  5  1  1  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 11  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  2  0  0  0  0
 10 17  1  0  0  0  0
 12 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66091

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
151

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBjMAAEAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAABgAAAHgAQCAAACCjBlgQtmBbJkgCoART3bAAAgC2xEqABUYG4cAiCaBJA2QGUQAAMkAJAQCC8EQIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;hydrochloride

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H9N3O2.ClH/c7-5(6(10)11)1-4-2-8-3-9-4;/h2-3,5H,1,7H2,(H,8,9)(H,10,11);1H/t5-;/m0./s1

> <PUBCHEM_IUPAC_INCHIKEY>
QZNNVYOVQUKYSC-JEDNCBNOSA-N

> <PUBCHEM_EXACT_MASS>
191.0461543

> <PUBCHEM_MOLECULAR_FORMULA>
C6H10ClN3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
191.61

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=C(NC=N1)C[C@@H](C(=O)O)N.Cl

> <PUBCHEM_CACTVS_TPSA>
92

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
191.0461543

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
4  12  8
4  9  8
8  5  5
6  10  8
6  12  8
9  10  8

$$$$