97536
  -OEChem-05302104202D

 55 54  0     1  0  0  0  0  0999 V2000
    7.7331    0.5950    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    3.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    2.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    2.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    1.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.5950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    2.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.5950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.0950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010   -2.4050    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
    8.5991    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.5950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4651    2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0791   -2.4876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4776   -1.7973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6550   -0.3224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2565   -1.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890   -1.8224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905   -2.5127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9451   -0.9876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3437   -0.2973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8112    0.5124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2097    1.2027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2131   -3.9876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6116   -3.2973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996    3.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025    3.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8250   -3.3681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4450   -4.4419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    3.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5957    3.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7987    3.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4662    2.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  2 20  2  0  0  0  0
  3 22  2  0  0  0  0
  4 24  1  0  0  0  0
  4 54  1  0  0  0  0
  5 24  2  0  0  0  0
  6 26  1  0  0  0  0
  6 55  1  0  0  0  0
  7 26  2  0  0  0  0
 13  8  1  6  0  0  0
  8 20  1  0  0  0  0
  8 44  1  0  0  0  0
  9 22  1  0  0  0  0
  9 25  1  0  0  0  0
  9 49  1  0  0  0  0
 21 10  1  1  0  0  0
 10 50  1  0  0  0  0
 10 51  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 15  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 16  1  0  0  0  0
 13 22  1  0  0  0  0
 13 31  1  0  0  0  0
 14 17  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 23  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 21  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 21 24  1  0  0  0  0
 21 45  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
 25 26  1  0  0  0  0
 25 52  1  0  0  0  0
 25 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
97536

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
475

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
15

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgQQCAAACCjFwASCCALAAggIAAGQGAAAAAAAABAAAIGIAAACQBIggCAUQAAEFgCwAAGcFwIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H29N3O6S/c1-2-3-4-5-8-26-10-12(15(23)18-9-14(21)22)19-13(20)7-6-11(17)16(24)25/h11-12H,2-10,17H2,1H3,(H,18,23)(H,19,20)(H,21,22)(H,24,25)/t11-,12-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
HXJDWCWJDCOHDG-RYUDHWBXSA-N

> <PUBCHEM_XLOGP3_AA>
-1.8

> <PUBCHEM_EXACT_MASS>
391.17770683

> <PUBCHEM_MOLECULAR_FORMULA>
C16H29N3O6S

> <PUBCHEM_MOLECULAR_WEIGHT>
391.5

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

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

> <PUBCHEM_CACTVS_TPSA>
184

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
391.17770683

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
21  10  5
13  8  6

$$$$
