66230043
  -OEChem-05062410442D

 29 28  0     1  0  0  0  0  0999 V2000
    6.0010    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.8671   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.7331    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685   -0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656   -0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210    1.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1225    0.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675    0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5150   -1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7550   -1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9091    0.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2891    2.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  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 27  1  0  0  0  0
  4 28  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  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  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 16  1  0  0  0  0
  8 11  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 12  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 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66230043

> <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>
3-(2-aminobutylsulfanyl)butanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
3-(2-aminobutylthio)butanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(2-aminobutylsulfanyl)butanoic acid

> <PUBCHEM_IUPAC_NAME>
3-(2-aminobutylsulfanyl)butanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(2-azanylbutylsulfanyl)butanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(2-aminobutylthio)butyric acid

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

> <PUBCHEM_IUPAC_INCHIKEY>
JMJIUIRXQDBBKI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-1.5

> <PUBCHEM_EXACT_MASS>
191.09799996

> <PUBCHEM_MOLECULAR_FORMULA>
C8H17NO2S

> <PUBCHEM_MOLECULAR_WEIGHT>
191.29

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(CSC(C)CC(=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
7  10  3

$$$$