17863274
  -OEChem-05302104302D

 39 38  0     1  0  0  0  0  0999 V2000
    3.4030   -1.9050    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.5950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.8671    1.0950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.5991    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.5950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2690   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    0.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9976    1.5700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2006    1.5700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1131   -0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3531   -0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810   -0.9876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796   -0.2973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1551    0.0581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    0.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7751    1.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    2.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1909   -0.3224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924   -1.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2269   -1.8681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8469   -2.9419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 17  1  0  0  0  0
  2 11  2  0  0  0  0
  3 16  1  0  0  0  0
  3 36  1  0  0  0  0
  4 16  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 26  1  0  0  0  0
  6  8  1  0  0  0  0
  6 32  1  0  0  0  0
  6 33  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 18  1  0  0  0  0
  8 11  1  0  0  0  0
  8 19  1  0  0  0  0
  9 14  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 25  1  0  0  0  0
 13 15  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
17863274

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
261

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzMABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgQQCAAADSjFwASCCALAAggIAAGQGAAAAAAAABAAAIGIAAACQBIggCAUQAAEFgCQAAAYAAAKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(2-amino-3-methyl-pentanoyl)amino]-4-methylsulfanyl-butanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[(2-amino-3-methyl-1-oxopentyl)amino]-4-(methylthio)butanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[(2-amino-3-methylpentanoyl)amino]-4-methylsulfanylbutanoic acid

> <PUBCHEM_IUPAC_NAME>
2-[(2-amino-3-methylpentanoyl)amino]-4-methylsulfanylbutanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(2-azanyl-3-methyl-pentanoyl)amino]-4-methylsulfanyl-butanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(2-amino-3-methyl-pentanoyl)amino]-4-(methylthio)butyric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H22N2O3S/c1-4-7(2)9(12)10(14)13-8(11(15)16)5-6-17-3/h7-9H,4-6,12H2,1-3H3,(H,13,14)(H,15,16)

> <PUBCHEM_IUPAC_INCHIKEY>
TUYOFUHICRWDGA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
-2.4

> <PUBCHEM_EXACT_MASS>
262.13511374

> <PUBCHEM_MOLECULAR_FORMULA>
C11H22N2O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
262.37

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(C)C(C(=O)NC(CCSC)C(=O)O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(C)C(C(=O)NC(CCSC)C(=O)O)N

> <PUBCHEM_CACTVS_TPSA>
118

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
262.13511374

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
12  13  3
8  6  3
7  10  3

$$$$
