21121987
 OpenBabel05082101102D

 30 27  0  0  1  0  0  0  0  0999 V2000
    0.0000    4.6550    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.3665    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    5.8100    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    6.8100    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    2.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962    8.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    4.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    9.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    3.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    8.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    4.3100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4641    8.3100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7320    5.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    7.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    8.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690    4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    8.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5200    5.8926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1215    5.2023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6762    6.7274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0747    7.4177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    3.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350    4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0611    8.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    9.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3291    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7331    8.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0000    4.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3665    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2 30  1  0  0  0  0
  3  4  1  0  0  0  0
  3 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 27  1  0  0  0  0
  6 16  1  0  0  0  0
  6 28  1  0  0  0  0
  7 15  2  0  0  0  0
  8 16  2  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11  9  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 11 17  1  1  0  0  0
 12 10  1  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 12 18  1  1  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
21121987

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
192

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

>  <PUBCHEM_CACTVS_HBOND_DONOR>
6

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBjOABmAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgQQCAAACCjFwASACABAAgAIAACQCAAAAAAAAAAAAIGAAAACAAAAAAAAQAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R)-2-amino-3-[[(2R)-2-amino-2-carboxy-ethyl]disulfanyl]propanoic acid;dihydrochloride

>  <PUBCHEM_IUPAC_CAS_NAME>
(2R)-2-amino-3-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]propanoic acid;dihydrochloride

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>)-2-amino-3-[[(2<I>R</I>)-2-amino-2-carboxyethyl]disulfanyl]propanoic acid;dihydrochloride

>  <PUBCHEM_IUPAC_NAME>
(2R)-2-amino-3-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]propanoic acid;dihydrochloride

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R)-2-azanyl-3-[[(2R)-2-azanyl-3-oxidanyl-3-oxidanylidene-propyl]disulfanyl]propanoic acid;dihydrochloride

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R)-2-amino-3-[[(2R)-2-amino-2-carboxy-ethyl]disulfanyl]propionic acid;dihydrochloride

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H12N2O4S2.2ClH/c7-3(5(9)10)1-13-14-2-4(8)6(11)12;;/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12);2*1H/t3-,4-;;/m0../s1

>  <PUBCHEM_IUPAC_INCHIKEY>
HHGZUQPEIHGQST-RGVONZFCSA-N

>  <PUBCHEM_EXACT_MASS>
311.977205

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H14Cl2N2O4S2

>  <PUBCHEM_MOLECULAR_WEIGHT>
313.2

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(C(C(=O)O)N)SSCC(C(=O)O)N.Cl.Cl

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C([C@@H](C(=O)O)N)SSC[C@@H](C(=O)O)N.Cl.Cl

>  <PUBCHEM_CACTVS_TPSA>
177

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
311.977205

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <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>
12  10  6
11  9  6

$$$$
