6274
 OpenBabel05082101102D

 20 20  0  0  1  0  0  0  0  0999 V2000
    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
    4.4918    1.0656    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  1  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
    3.3328   -0.2216    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
    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
    4.0310    1.4804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0814    1.2572    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
    2.0000    0.2560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 20  1  0  0  0  0
  2  9  2  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  3 15  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5 10  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  4  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  6  0  0  0
  8 10  2  0  0  0  0
 10 16  1  0  0  0  0
 11 19  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6274

>  <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>
AAADccBjMAAAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAABgAAAHgAQCAAACCjBlgQtmBbJkgCoART3bAAAgC2xEqABUYG4cAiCaBJA2QGUQAAMkAJAQCC8EQIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

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

>  <PUBCHEM_IUPAC_INCHIKEY>
HNDVDQJCIGZPNO-YFKPBYRVSA-N

>  <PUBCHEM_XLOGP3_AA>
-3.2

>  <PUBCHEM_EXACT_MASS>
155.069477

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H9N3O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
155.15

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

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

>  <PUBCHEM_CACTVS_TPSA>
92

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
155.069477

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
3  11  8
3  8  8
7  4  5
5  10  8
5  11  8
8  10  8

$$$$
