66229563
  -OEChem-05112419122D

 26 25  0     1  0  0  0  0  0999 V2000
    5.1350    0.0000    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
    3.4030    0.0000    0.0000 C   0  0  3  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
    4.2690    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.0000    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
    3.4030    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150   -1.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135   -0.8923    0.0000 H   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
    2.2269   -0.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8469   -2.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025    0.9749    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
    6.4685   -0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656   -0.4749    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  9  1  0  0  0  0
  2 11  1  0  0  0  0
  2 26  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66229563

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
119

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiMABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgQQCAAACCjFwASCCABAAggIAACQCAAAAAAAABAAAIEAAAAAAAAgAAAAQAAAEAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(2-aminobutylsulfanyl)propanoic acid

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H15NO2S/c1-2-6(8)5-11-4-3-7(9)10/h6H,2-5,8H2,1H3,(H,9,10)

> <PUBCHEM_IUPAC_INCHIKEY>
DSGMTISVFQMAPP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-1.9

> <PUBCHEM_EXACT_MASS>
177.08234989

> <PUBCHEM_MOLECULAR_FORMULA>
C7H15NO2S

> <PUBCHEM_MOLECULAR_WEIGHT>
177.27

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(CSCCC(=O)O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(CSCCC(=O)O)N

> <PUBCHEM_CACTVS_TPSA>
88.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
177.08234989

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
5  4  3

$$$$