3132
  -OEChem-05122419012D

 32 32  0     1  0  0  0  0  0999 V2000
    5.4641   -0.4050    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.4050    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8660   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -0.3224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -1.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    2.6776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    1.9873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 30  1  0  0  0  0
  2 10  2  0  0  0  0
  3 17  1  0  0  0  0
  3 32  1  0  0  0  0
  4 17  2  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  5 25  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 23  1  0  0  0  0
 12 15  2  0  0  0  0
 12 24  1  0  0  0  0
 13 17  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 16  2  0  0  0  0
 14 28  1  0  0  0  0
 15 16  1  0  0  0  0
 15 29  1  0  0  0  0
 16 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3132

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
265

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMABAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgQQCAAADQDF2ASwCILAAgSIAiHSGAACAAAgAAAIiIGIAIgKIDKAkTCEIAAglgCYiAcYiMCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(2-benzyl-3-sulfanyl-propanoyl)amino]acetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[2-(mercaptomethyl)-1-oxo-3-phenylpropyl]amino]acetic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[(2-benzyl-3-sulfanylpropanoyl)amino]acetic acid

> <PUBCHEM_IUPAC_NAME>
2-[(2-benzyl-3-sulfanylpropanoyl)amino]acetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[[2-(phenylmethyl)-3-sulfanyl-propanoyl]amino]ethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(2-benzyl-3-mercapto-propanoyl)amino]acetic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H15NO3S/c14-11(15)7-13-12(16)10(8-17)6-9-4-2-1-3-5-9/h1-5,10,17H,6-8H2,(H,13,16)(H,14,15)

> <PUBCHEM_IUPAC_INCHIKEY>
LJJKNPQAGWVLDQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.3

> <PUBCHEM_EXACT_MASS>
253.07726451

> <PUBCHEM_MOLECULAR_FORMULA>
C12H15NO3S

> <PUBCHEM_MOLECULAR_WEIGHT>
253.32

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)CC(CS)C(=O)NCC(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)CC(CS)C(=O)NCC(=O)O

> <PUBCHEM_CACTVS_TPSA>
67.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
253.07726451

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
11  14  8
12  15  8
14  16  8
15  16  8
6  7  3
9  11  8
9  12  8

$$$$