66242030
  -OEChem-05112418532D

 26 25  0     1  0  0  0  0  0999 V2000
    6.0010    0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.8671    0.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2690    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5150   -0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7550   -0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2471   -0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4871   -0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  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  8  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  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
M  END
> <PUBCHEM_COMPOUND_CID>
66242030

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
130

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiMABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgQQCAAACADFwASCCABAAggIAACQCAAAAAAAABAAAIEAAAAAABAgAAAAQAAEEAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(2-amino-1-methyl-ethyl)sulfanylbutanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
3-(1-aminopropan-2-ylthio)butanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(1-aminopropan-2-ylsulfanyl)butanoic acid

> <PUBCHEM_IUPAC_NAME>
3-(1-aminopropan-2-ylsulfanyl)butanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(1-azanylpropan-2-ylsulfanyl)butanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[(2-amino-1-methyl-ethyl)thio]butyric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H15NO2S/c1-5(3-7(9)10)11-6(2)4-8/h5-6H,3-4,8H2,1-2H3,(H,9,10)

> <PUBCHEM_IUPAC_INCHIKEY>
VVKSUTIGZDAFPM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-2

> <PUBCHEM_EXACT_MASS>
177.08234989

> <PUBCHEM_MOLECULAR_FORMULA>
C7H15NO2S

> <PUBCHEM_MOLECULAR_WEIGHT>
177.27

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CC(=O)O)SC(C)CN

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(CC(=O)O)SC(C)CN

> <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>
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  9  3
6  10  3

$$$$