440018
  -OEChem-05302104232D

 46 45  0     1  0  0  0  0  0999 V2000
    7.7331   -0.2500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.7500    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
    6.8671   -2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5991    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.7500    0.0000 C   0  0  1  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
   12.0632    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365    0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335    0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996    2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025    2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8112   -0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2097    0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    0.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5957    2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7987    2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3110   -0.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6910   -1.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4662    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 22  1  0  0  0  0
  2 18  2  0  0  0  0
  3 19  2  0  0  0  0
  4 20  1  0  0  0  0
  4 44  1  0  0  0  0
  5 20  2  0  0  0  0
 23  6  1  6  0  0  0
  6 45  1  0  0  0  0
  7 22  2  0  0  0  0
  8 25  1  0  0  0  0
  8 46  1  0  0  0  0
  9 25  2  0  0  0  0
 13 10  1  6  0  0  0
 10 18  1  0  0  0  0
 10 32  1  0  0  0  0
 11 19  1  0  0  0  0
 11 21  1  0  0  0  0
 11 35  1  0  0  0  0
 16 12  1  1  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 17  1  0  0  0  0
 13 19  1  0  0  0  0
 13 26  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 18  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 20  1  0  0  0  0
 16 31  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 21 25  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 40  1  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
440018

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
527

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
12

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzPABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgQQCAAACDzlwAaCCALAAggIAAGQGAIAAAAAABAAAIHIAAACUBIggCAUQAAEFgCwAACcFwIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-amino-5-[[(1R)-2-(carboxymethylamino)-1-[[(2R)-2-hydroxypropanoyl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[[(2R)-2-hydroxy-1-oxopropyl]thio]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-2-amino-5-[[(2<I>R</I>)-1-(carboxymethylamino)-3-[(2<I>R</I>)-2-hydroxypropanoyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

> <PUBCHEM_IUPAC_NAME>
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[(2R)-2-hydroxypropanoyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-azanyl-5-[[(2R)-1-(2-hydroxy-2-oxoethylamino)-1-oxidanylidene-3-[(2R)-2-oxidanylpropanoyl]sulfanyl-propan-2-yl]amino]-5-oxidanylidene-pentanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-amino-5-[[(1R)-2-(carboxymethylamino)-1-[[[(2R)-2-hydroxypropanoyl]thio]methyl]-2-keto-ethyl]amino]-5-keto-valeric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H21N3O8S/c1-6(17)13(24)25-5-8(11(21)15-4-10(19)20)16-9(18)3-2-7(14)12(22)23/h6-8,17H,2-5,14H2,1H3,(H,15,21)(H,16,18)(H,19,20)(H,22,23)/t6-,7+,8+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
VDYDCVUWILIYQF-CSMHCCOUSA-N

> <PUBCHEM_XLOGP3_AA>
-4.6

> <PUBCHEM_EXACT_MASS>
379.10493581

> <PUBCHEM_MOLECULAR_FORMULA>
C13H21N3O8S

> <PUBCHEM_MOLECULAR_WEIGHT>
379.39

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C(=O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](C(=O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)O

> <PUBCHEM_CACTVS_TPSA>
221

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
379.10493581

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
13  10  6
16  12  5
23  6  6

$$$$
