165377
 OpenBabel05082101102D

 25 23  0  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
    3.0929    7.4609    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
    3.6298    7.7709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    7.7709    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 25  1  0  0  0  0
  2 12  1  0  0  0  0
  2 22  1  0  0  0  0
  3 12  2  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  5 17  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9  6  1  0  0  0  0
  9 12  1  0  0  0  0
  9 16  1  6  0  0  0
 10 11  2  0  0  0  0
 11 18  1  0  0  0  0
 13 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
165377

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
151

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

>  <PUBCHEM_CACTVS_HBOND_DONOR>
5

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBjMAAEAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAABgAAAHgAQCAAACCjBlgQtmBbJkgCoART3bAAAgC2xEqABUYG4cAiCaBJA2QGUQAAMkAJAQCC8EQIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H9N3O2.ClH.H2O/c7-5(6(10)11)1-4-2-8-3-9-4;;/h2-3,5H,1,7H2,(H,8,9)(H,10,11);1H;1H2/t5-;;/m0../s1

>  <PUBCHEM_IUPAC_INCHIKEY>
CMXXUDSWGMGYLZ-XRIGFGBMSA-N

>  <PUBCHEM_EXACT_MASS>
209.056719

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H12ClN3O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
209.63

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

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

>  <PUBCHEM_CACTVS_TPSA>
93

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
209.056719

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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>
3

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
10  11  8
5  10  8
5  13  8
9  6  5
7  11  8
7  13  8

$$$$
