157297
  -OEChem-04262402502D

 44 42  0     1  0  0  0  0  0999 V2000
    1.7320    2.8100    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2024   12.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3364   13.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3301    4.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    5.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    0.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6043   12.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7383    8.1200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    4.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6043   10.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4704   11.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6043    9.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4704   12.1200    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.7383    9.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3364   12.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    4.3100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5981    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    4.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3923   11.2026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9937   10.5123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6824   10.5374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0809   11.2277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8164    9.0374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2149    9.7277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9334   11.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5263    9.7026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1277    9.0123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0674   12.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6043   13.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2014    7.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2752    7.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    4.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8101    2.7274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2087    3.4177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7393   12.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1951    4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    5.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9441    1.2274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3426    1.9177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3291    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 20  1  0  0  0  0
  2 16  1  0  0  0  0
  2 38  1  0  0  0  0
  3 16  2  0  0  0  0
  4 19  1  0  0  0  0
  4 43  1  0  0  0  0
  5 19  2  0  0  0  0
  6 21  1  0  0  0  0
  6 44  1  0  0  0  0
  7 21  2  0  0  0  0
  8 14  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 15  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 17 10  1  6  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 14  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 15  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 16  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 20 21  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
157297

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
267

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzOABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgQQCAAACCjFwASACABAAggIAACQCAAAAAAAABAAAIGAAAACABIggAAAQAAEEAAgAAGYSAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R)-2-amino-3-(carboxymethylsulfanyl)propanoic acid;2,6-diaminohexanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2R)-2-amino-3-(carboxymethylthio)propanoic acid;2,6-diaminohexanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>)-2-amino-3-(carboxymethylsulfanyl)propanoic acid;2,6-diaminohexanoic acid

> <PUBCHEM_IUPAC_NAME>
(2R)-2-amino-3-(carboxymethylsulfanyl)propanoic acid;2,6-diaminohexanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R)-2-azanyl-3-(2-hydroxy-2-oxoethylsulfanyl)propanoic acid;2,6-bis(azanyl)hexanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R)-2-amino-3-(carboxymethylthio)propionic acid;2,6-diaminohexanoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H14N2O2.C5H9NO4S/c7-4-2-1-3-5(8)6(9)10;6-3(5(9)10)1-11-2-4(7)8/h5H,1-4,7-8H2,(H,9,10);3H,1-2,6H2,(H,7,8)(H,9,10)/t;3-/m.0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
SAGXGPWVLUSDSQ-HVDRVSQOSA-N

> <PUBCHEM_EXACT_MASS>
325.13075664

> <PUBCHEM_MOLECULAR_FORMULA>
C11H23N3O6S

> <PUBCHEM_MOLECULAR_WEIGHT>
325.38

> <PUBCHEM_OPENEYE_CAN_SMILES>
C(CCN)CC(C(=O)O)N.C(C(C(=O)O)N)SCC(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C(CCN)CC(C(=O)O)N.C([C@@H](C(=O)O)N)SCC(=O)O

> <PUBCHEM_CACTVS_TPSA>
215

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
325.13075664

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
17  10  6
14  8  3

$$$$