64763
 OpenBabel05082101102D

 47 47  0  0  1  0  0  0  0  0999 V2000
    5.5696   -3.9991    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0872   -1.0672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    4.4002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7424    3.9519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8625   -2.2920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6730    0.3470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1907    2.2789    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5696   -2.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5696   -2.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5696   -3.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5696   -2.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5696   -1.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5696   -4.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5696   -3.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1213   -1.3260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4142   -0.6189    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4483   -0.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9659    1.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2247    2.0200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5176    2.7272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7765    3.6931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8069   -2.4262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5696   -3.6191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1896   -2.9991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5696   -2.3791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1896   -1.9991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5696   -1.3791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9496   -1.9991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9496   -4.9991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5696   -5.6191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1896   -4.9991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5696   -3.3791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9496   -3.9991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5696   -4.6191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2636   -2.4524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0131   -0.4584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2878   -0.2789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8494   -1.0382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6088   -1.4766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2719    0.5075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6632    1.5816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9557    2.9892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1620    2.2193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3511    2.8777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6291    1.8405    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2298    4.9991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 16  2  0  0  0  0
  3 19  2  0  0  0  0
  4 22  1  0  0  0  0
  4 47  1  0  0  0  0
  5 22  2  0  0  0  0
  6  9  1  0  0  0  0
  6 16  1  0  0  0  0
  6 36  1  0  0  0  0
  7 19  1  0  0  0  0
  7 41  1  0  0  0  0
  8 45  1  0  0  0  0
  8 46  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  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
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 17  1  0  0  0  0
 17  7  1  0  0  0  0
 17 18  1  0  0  0  0
 17 37  1  6  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 20  1  0  0  0  0
 20  8  1  0  0  0  0
 20 21  1  0  0  0  0
 20 42  1  1  0  0  0
 21 22  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
64763

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
465

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

>  <PUBCHEM_CACTVS_HBOND_DONOR>
4

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzOABAAAAAAAAAAAAAAABIAAAAAAAAAAAAAAAAAAAAAAAAHgQQCAAADCjBwAQCCALAAggIAAGQGAAAAAAAABAAAIGIAAAAQBoAgCAUQAAGFgCgAAAnAAAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S)-3-amino-4-[[(1R)-1-methyl-2-oxo-2-[(2,2,4,4-tetramethylthietan-3-yl)amino]ethyl]amino]-4-oxo-butanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
(3S)-3-amino-4-oxo-4-[[(2R)-1-oxo-1-[(2,2,4,4-tetramethyl-3-thietanyl)amino]propan-2-yl]amino]butanoic acid

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(3<I>S</I>)-3-amino-4-oxo-4-[[(2<I>R</I>)-1-oxo-1-[(2,2,4,4-tetramethylthietan-3-yl)amino]propan-2-yl]amino]butanoic acid

>  <PUBCHEM_IUPAC_NAME>
(3S)-3-amino-4-oxo-4-[[(2R)-1-oxo-1-[(2,2,4,4-tetramethylthietan-3-yl)amino]propan-2-yl]amino]butanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S)-3-azanyl-4-oxidanylidene-4-[[(2R)-1-oxidanylidene-1-[(2,2,4,4-tetramethylthietan-3-yl)amino]propan-2-yl]amino]butanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S)-3-amino-4-keto-4-[[(1R)-2-keto-1-methyl-2-[(2,2,4,4-tetramethylthietan-3-yl)amino]ethyl]amino]butyric acid

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H25N3O4S/c1-7(16-11(21)8(15)6-9(18)19)10(20)17-12-13(2,3)22-14(12,4)5/h7-8,12H,6,15H2,1-5H3,(H,16,21)(H,17,20)(H,18,19)/t7-,8+/m1/s1

>  <PUBCHEM_IUPAC_INCHIKEY>
IVBOUFAWPCPFTQ-SFYZADRCSA-N

>  <PUBCHEM_XLOGP3_AA>
-2.6

>  <PUBCHEM_EXACT_MASS>
331.156577

>  <PUBCHEM_MOLECULAR_FORMULA>
C14H25N3O4S

>  <PUBCHEM_MOLECULAR_WEIGHT>
331.43

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C(=O)NC1C(SC1(C)C)(C)C)NC(=O)C(CC(=O)O)N

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](C(=O)NC1C(SC1(C)C)(C)C)NC(=O)[C@H](CC(=O)O)N

>  <PUBCHEM_CACTVS_TPSA>
147

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
331.156577

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
22

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <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>
17  7  5
20  8  6

$$$$
