57369105
  -OEChem-05132411102D

 85 85  0     1  0  0  0  0  0999 V2000
    2.8660    3.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    4.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    2.6340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3301   -1.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4641   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1962   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7320    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2942   -0.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2942   -2.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067   -3.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082   -2.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -2.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741   -3.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5762   -4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8162   -4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -0.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -1.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3426    2.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    3.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3503   -2.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9703   -1.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8312   -0.9440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6042   -0.0970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7573   -0.3240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7573   -2.0560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9842   -2.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8312   -2.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    4.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    3.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9501    4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7101    4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862    2.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062    3.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1 24  1  0  0  0  0
  1 33  1  0  0  0  0
  2 14  1  0  0  0  0
 17  2  1  1  0  0  0
  3 23  1  0  0  0  0
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  9 27  2  0  0  0  0
 13 10  1  1  0  0  0
 10 23  1  0  0  0  0
 10 49  1  0  0  0  0
 20 11  1  1  0  0  0
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 11 59  1  0  0  0  0
 12 13  1  0  0  0  0
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 13 14  1  0  0  0  0
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 15 18  1  0  0  0  0
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 18 51  1  0  0  0  0
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 19 25  1  0  0  0  0
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 20 21  1  0  0  0  0
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 21 58  1  0  0  0  0
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 26 29  1  0  0  0  0
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 31 71  1  0  0  0  0
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 34 38  1  0  0  0  0
 34 39  1  0  0  0  0
 34 76  1  0  0  0  0
 35 37  2  0  0  0  0
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 36 37  1  0  0  0  0
 36 78  1  0  0  0  0
 37 79  1  0  0  0  0
 38 80  1  0  0  0  0
 38 81  1  0  0  0  0
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 39 84  1  0  0  0  0
 39 85  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57369105

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
873

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
18

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7PABAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgQQAAAADXzl2AayCILABAqIAiHSGHJCAAAgABAIiIHIAIkKIDKgkTSPIAAk1gGYiAeYyKCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
isopropyl (2S)-2-[[(2S)-2-[(2S,3S)-2-(tert-butoxycarbonylamino)-3-methyl-pentoxy]-3-phenyl-propanoyl]amino]-4-methylsulfonyl-butanoate

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-[[(2S)-2-[(2S,3S)-3-methyl-2-[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]pentoxy]-1-oxo-3-phenylpropyl]amino]-4-methylsulfonylbutanoic acid propan-2-yl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
propan-2-yl (2<I>S</I>)-2-[[(2<I>S</I>)-2-[(2<I>S</I>,3<I>S</I>)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]-3-phenylpropanoyl]amino]-4-methylsulfonylbutanoate

> <PUBCHEM_IUPAC_NAME>
propan-2-yl (2S)-2-[[(2S)-2-[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]-3-phenylpropanoyl]amino]-4-methylsulfonylbutanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
propan-2-yl (2S)-2-[[(2S)-2-[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]-3-phenyl-propanoyl]amino]-4-methylsulfonyl-butanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-[[(2S)-2-[(2S,3S)-2-(tert-butoxycarbonylamino)-3-methyl-pentoxy]-3-phenyl-propanoyl]amino]-4-mesyl-butyric acid isopropyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H46N2O8S/c1-9-20(4)23(30-27(33)38-28(5,6)7)18-36-24(17-21-13-11-10-12-14-21)25(31)29-22(15-16-39(8,34)35)26(32)37-19(2)3/h10-14,19-20,22-24H,9,15-18H2,1-8H3,(H,29,31)(H,30,33)/t20-,22-,23+,24-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
XSTLYYSUOLGWPF-XGAJZPNHSA-N

> <PUBCHEM_XLOGP3_AA>
4.4

> <PUBCHEM_EXACT_MASS>
570.29748760

> <PUBCHEM_MOLECULAR_FORMULA>
C28H46N2O8S

> <PUBCHEM_MOLECULAR_WEIGHT>
570.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(C)C(COC(CC1=CC=CC=C1)C(=O)NC(CCS(=O)(=O)C)C(=O)OC(C)C)NC(=O)OC(C)(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC[C@H](C)[C@@H](CO[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCS(=O)(=O)C)C(=O)OC(C)C)NC(=O)OC(C)(C)C

> <PUBCHEM_CACTVS_TPSA>
146

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
570.29748760

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
39

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
13  10  5
20  11  5
12  16  6
17  2  5
25  31  8
25  32  8
31  35  8
32  36  8
35  37  8
36  37  8

$$$$