11411735
  -OEChem-08092309022D

114116  0     1  0  0  0  0  0999 V2000
    7.1417    2.1963    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.3854    3.2896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9213    3.2896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9835    0.7896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6534    0.2896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1893    3.2896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5194   -1.2104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1537   -1.1354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9280   -3.7715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5267   -4.7896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5194    1.7896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7155    1.7896    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   14.1175    2.2896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9508    0.7951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5714   -0.4309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6534    2.2896    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.8495    2.2896    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.2514    1.7896    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.8495    3.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6534    3.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2514    0.7896    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.7155    3.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7873    1.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5816    2.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5816    3.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3854    2.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9835    1.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3854    0.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9213    2.2896    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5194    0.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7873    3.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5194    3.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1175    0.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7155    0.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3854   -0.7104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0553    1.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1646   -1.3445    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9726    0.5872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0553    3.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7524   -2.1535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4726    1.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6534   -0.7104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1701   -1.4490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0553    4.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823   -0.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7873   -1.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3511   -3.1716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9334   -3.8760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890    0.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878   -0.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013    1.0826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067    0.9781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.7884    1.0996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   17.7936    1.7070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 55113  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11411735

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1300

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
12

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
22

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/vABAAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAAABwAAAHgQQCAAADTzl3gayiZPIFgisAyXyXASC8KBnCjgIiJW4JMgKYDKgkTGfYAgmlgC4iIe8yOCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,4R)-4-[[2-[(1R,3R)-1-acetoxy-3-[acetoxymethyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methyl-pentyl]thiazole-4-carbonyl]amino]-2-methyl-5-phenyl-pentanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S,4R)-4-[[[2-[(1R,3R)-1-acetyloxy-3-[acetyloxymethyl-[(2S,3S)-3-methyl-2-[[[(2R)-1-methyl-2-piperidinyl]-oxomethyl]amino]-1-oxopentyl]amino]-4-methylpentyl]-4-thiazolyl]-oxomethyl]amino]-2-methyl-5-phenylpentanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>,4<I>R</I>)-4-[[2-[(1<I>R</I>,3<I>R</I>)-1-acetyloxy-3-[acetyloxymethyl-[(2<I>S</I>,3<I>S</I>)-3-methyl-2-[[(2<I>R</I>)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid

> <PUBCHEM_IUPAC_NAME>
(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[acetyloxymethyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[acetyloxymethyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidin-2-yl]carbonylamino]pentanoyl]amino]-4-methyl-pentyl]-1,3-thiazol-4-yl]carbonylamino]-2-methyl-5-phenyl-pentanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,4R)-4-[[2-[(1R,3R)-1-acetoxy-3-[acetoxymethyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpipecoloyl]amino]pentanoyl]amino]-4-methyl-pentyl]thiazole-4-carbonyl]amino]-2-methyl-5-phenyl-valeric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C40H59N5O9S/c1-9-25(4)35(43-37(49)32-17-13-14-18-44(32)8)39(50)45(23-53-27(6)46)33(24(2)3)21-34(54-28(7)47)38-42-31(22-55-38)36(48)41-30(19-26(5)40(51)52)20-29-15-11-10-12-16-29/h10-12,15-16,22,24-26,30,32-35H,9,13-14,17-21,23H2,1-8H3,(H,41,48)(H,43,49)(H,51,52)/t25-,26-,30+,32+,33+,34+,35-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
CYTBBNFQKZOQJE-YRKZXFTRSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
785.40334965

> <PUBCHEM_MOLECULAR_FORMULA>
C40H59N5O9S

> <PUBCHEM_MOLECULAR_WEIGHT>
786.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(C)C(C(=O)N(COC(=O)C)C(CC(C1=NC(=CS1)C(=O)NC(CC2=CC=CC=C2)CC(C)C(=O)O)OC(=O)C)C(C)C)NC(=O)C3CCCCN3C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC[C@H](C)[C@@H](C(=O)N(COC(=O)C)[C@H](C[C@H](C1=NC(=CS1)C(=O)N[C@@H](CC2=CC=CC=C2)C[C@H](C)C(=O)O)OC(=O)C)C(C)C)NC(=O)[C@H]3CCCCN3C

> <PUBCHEM_CACTVS_TPSA>
213

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
785.40334965

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
55

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <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>
1  36  8
1  41  8
16  11  6
18  13  5
14  36  8
14  38  8
37  15  6
17  27  5
21  33  5
29  3  6
38  41  8
44  49  5
47  51  8
47  52  8
51  53  8
52  54  8
53  55  8
54  55  8

$$$$
