66232332
  -OEChem-05072408032D

 29 28  0     1  0  0  0  0  0999 V2000
    6.0010    0.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1350   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.8671   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365   -0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335   -0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0791   -1.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4776   -0.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7830   -1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0230   -1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6910   -0.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3110   -2.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  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  6  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
  5 14  1  0  0  0  0
  6 10  1  0  0  0  0
  6 15  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>
66232332

> <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-(3-aminobutylsulfanyl)butanoic acid

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHIKEY>
UBQJXVMYZCPUQX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-1

> <PUBCHEM_EXACT_MASS>
191.09799996

> <PUBCHEM_MOLECULAR_FORMULA>
C8H17NO2S

> <PUBCHEM_MOLECULAR_WEIGHT>
191.29

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(C(=O)O)SCCC(C)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(C(=O)O)SCCC(C)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>
6  4  3
8  9  3

$$$$