6992930
 OpenBabel05082101102D

 27 26  0  0  1  0  0  0  0  0999 V2000
    7.7331    1.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8671    0.2500    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
    6.0010   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6550    0.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2565    0.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9451    0.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3437    0.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705   -1.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675   -1.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9091    1.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2891    2.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2 10  2  0  0  0  0
  3 13  1  0  0  0  0
  3 27  1  0  0  0  0
  4 13  2  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 21  1  0  0  0  0
  7  5  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  1  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6992930

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
187

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBjMABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgQQCAAACCjFwASCCALAAggIAAGQGAAAAAAAABAAAIGIAAACQBAggCAUAAAAFgCQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[[(2S)-2-amino-4-methylsulfanyl-butanoyl]amino]acetic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
2-[[(2S)-2-amino-4-(methylthio)-1-oxobutyl]amino]acetic acid

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-[[(2<I>S</I>)-2-amino-4-methylsulfanylbutanoyl]amino]acetic acid

>  <PUBCHEM_IUPAC_NAME>
2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]acetic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[[(2S)-2-azanyl-4-methylsulfanyl-butanoyl]amino]ethanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[[(2S)-2-amino-4-(methylthio)butanoyl]amino]acetic acid

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H14N2O3S/c1-13-3-2-5(8)7(12)9-4-6(10)11/h5H,2-4,8H2,1H3,(H,9,12)(H,10,11)/t5-/m0/s1

>  <PUBCHEM_IUPAC_INCHIKEY>
QXOHLNCNYLGICT-YFKPBYRVSA-N

>  <PUBCHEM_XLOGP3_AA>
-3

>  <PUBCHEM_EXACT_MASS>
206.072513

>  <PUBCHEM_MOLECULAR_FORMULA>
C7H14N2O3S

>  <PUBCHEM_MOLECULAR_WEIGHT>
206.27

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CSCCC(C(=O)NCC(=O)O)N

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CSCC[C@@H](C(=O)NCC(=O)O)N

>  <PUBCHEM_CACTVS_TPSA>
118

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
206.072513

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <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>
7  5  6

$$$$
