66229565
  -OEChem-04262405472D

 29 28  0     1  0  0  0  0  0999 V2000
    5.1350    0.2500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2690   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0010   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135    1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150    1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2131   -1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6116   -1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8469    2.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2269    1.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8250   -1.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4450   -2.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 29  1  0  0  0  0
  3 12  2  0  0  0  0
  4  5  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 10  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 18  1  0  0  0  0
  9 11  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66229565

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
141

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByMABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgQQCAAACCjFwASCCABAAggIAACQCAAAAAAAABAAAIEAAAAAABAgAAAAQAAEEAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(2-aminobutylsulfanyl)butanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-(2-aminobutylthio)butanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(2-aminobutylsulfanyl)butanoic acid

> <PUBCHEM_IUPAC_NAME>
2-(2-aminobutylsulfanyl)butanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(2-azanylbutylsulfanyl)butanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(2-aminobutylthio)butyric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H17NO2S/c1-3-6(9)5-12-7(4-2)8(10)11/h6-7H,3-5,9H2,1-2H3,(H,10,11)

> <PUBCHEM_IUPAC_INCHIKEY>
KYARLRHYLGVGKU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-0.9

> <PUBCHEM_EXACT_MASS>
191.09799996

> <PUBCHEM_MOLECULAR_FORMULA>
C8H17NO2S

> <PUBCHEM_MOLECULAR_WEIGHT>
191.29

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(CSC(CC)C(=O)O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(CSC(CC)C(=O)O)N

> <PUBCHEM_CACTVS_TPSA>
88.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
191.09799996

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
5  4  3
8  9  3

$$$$