5289469
  -OEChem-10101305032D

 54 54  0     1  0  0  0  0  0999 V2000
    7.1962   -1.9050    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.9050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.4050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9282   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.9050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7942   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5263   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607    0.0699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636    0.0699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297   -1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267   -1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1928    0.0699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3957    0.0699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -0.3224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -1.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2617   -1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0588   -1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8363   -0.9419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -0.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2163    0.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081    2.0581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881    3.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    3.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  6  0  0  0
  1 45  1  0  0  0  0
  2 14  2  0  0  0  0
  3 16  2  0  0  0  0
  4 25  1  0  0  0  0
  4 54  1  0  0  0  0
  5 25  2  0  0  0  0
  9  6  1  1  0  0  0
  6 14  1  0  0  0  0
  6 37  1  0  0  0  0
  7 16  1  0  0  0  0
 18  7  1  6  0  0  0
  7 40  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 13  1  0  0  0  0
  9 16  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 14  1  0  0  0  0
 11 32  1  0  0  0  0
 12 15  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 17  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 15 19  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 25  1  0  0  0  0
 18 41  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 23  1  0  0  0  0
 20 46  1  0  0  0  0
 21 24  2  0  0  0  0
 21 47  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 23 26  2  0  0  0  0
 23 51  1  0  0  0  0
 24 26  1  0  0  0  0
 24 52  1  0  0  0  0
 26 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5289469

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
467

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgQQCAAADCjF2ASyCILAAgSIAiHSGAACAAAgAAAIiIGIAIgKYDKAkTGUYAAglgCYiAcYiICOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-[[(2S)-3-phenyl-2-[[(2S)-2-sulfanylheptanoyl]amino]propanoyl]amino]propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-[[(2S)-2-[[(2S)-2-mercapto-1-oxoheptyl]amino]-1-oxo-3-phenylpropyl]amino]propanoic acid

> <PUBCHEM_IUPAC_NAME>
(2S)-2-[[(2S)-3-phenyl-2-[[(2S)-2-sulfanylheptanoyl]amino]propanoyl]amino]propanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-[[(2S)-3-phenyl-2-[[(2S)-2-sulfanylheptanoyl]amino]propanoyl]amino]propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-[[(2S)-2-[[(2S)-2-mercaptoheptanoyl]amino]-3-phenyl-propanoyl]amino]propionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H28N2O4S/c1-3-4-6-11-16(26)18(23)21-15(12-14-9-7-5-8-10-14)17(22)20-13(2)19(24)25/h5,7-10,13,15-16,26H,3-4,6,11-12H2,1-2H3,(H,20,22)(H,21,23)(H,24,25)/t13-,15-,16-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
GOIYKVXXGCPHQU-BPUTZDHNSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
380.176978

> <PUBCHEM_MOLECULAR_FORMULA>
C19H28N2O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
380.50162

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC(C(=O)NC(CC1=CC=CC=C1)C(=O)NC(C)C(=O)O)S

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](C)C(=O)O)S

> <PUBCHEM_CACTVS_TPSA>
96.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
380.176978

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
4

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  1  6
17  20  8
17  21  8
20  23  8
21  24  8
23  26  8
24  26  8
9  6  5
18  7  6

$$$$