9877608
  -OEChem-10121500352D

 24 23  0     1  0  0  0  0  0999 V2000
    3.7320    0.3100    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.8100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5981    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.1900    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    0.2274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    0.9177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -1.2726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -0.5823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -0.6074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -1.2977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 11  1  0  0  0  0
  2 22  1  0  0  0  0
  3 11  2  0  0  0  0
  4 12  1  0  0  0  0
  4 23  1  0  0  0  0
  5 12  1  0  0  0  0
  5 24  1  0  0  0  0
  7  6  1  6  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9877608

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
145

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccJiOABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAoHgQQCAAACCjFwASACABAAggIAACQCAAAAAAAABAAAIGAAAACAAAgAAAAQAAAEAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R)-2-amino-3-(2-boronoethylsulfanyl)propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2R)-2-amino-3-(2-boronoethylthio)propanoic acid

> <PUBCHEM_IUPAC_NAME>
(2R)-2-amino-3-(2-boronoethylsulfanyl)propanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R)-2-azanyl-3-[2-(dihydroxyboranyl)ethylsulfanyl]propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R)-2-amino-3-(2-boronoethylthio)propionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C5H12BNO4S/c7-4(5(8)9)3-12-2-1-6(10)11/h4,10-11H,1-3,7H2,(H,8,9)/t4-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
OTJHLDXXJHAZTN-BYPYZUCNSA-N

> <PUBCHEM_EXACT_MASS>
193.058009

> <PUBCHEM_MOLECULAR_FORMULA>
C5H12BNO4S

> <PUBCHEM_MOLECULAR_WEIGHT>
193.02908

> <PUBCHEM_OPENEYE_CAN_SMILES>
B(CCSCC(C(=O)O)N)(O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
B(CCSC[C@@H](C(=O)O)N)(O)O

> <PUBCHEM_CACTVS_TPSA>
129

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
193.058009

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
7  6  6

$$$$