25058428
  -OEChem-06282408372D

114116  0     1  0  0  0  0  0999 V2000
    7.3228    2.1963    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.7871    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.5665    3.2896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1024    3.2896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1645    0.7896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3703    3.2896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3347   -1.1354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1090   -3.7715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7078   -4.7896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7004    1.7896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8966    1.7896    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   14.2985    2.2896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1318    0.7951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7524   -0.4309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8344    2.2896    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4325    1.7896    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8344    3.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0306    2.2896    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9684    1.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4325    0.7896    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.0306    3.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5665    2.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8966    3.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7626    2.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7626    3.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7004    0.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1645    1.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1024    2.2896    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.5665    0.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9684    3.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7004    3.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2985    0.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8344    0.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8966    0.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2363    1.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5665   -0.7104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8344   -0.7104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1537    0.5872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2363    3.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3457   -1.3445    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6537    1.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9334   -2.1535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7469   -0.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3511   -1.4490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5267   -3.0670    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2363    4.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7634   -0.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5322   -3.1716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1145   -3.8760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1701    0.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7688   -0.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    1.0826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1810    0.0645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878    0.9781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3713    2.5996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4325    2.4096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8344    3.9096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0306    1.6696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5699    1.3146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3669    1.3146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9694    1.0996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8185    3.8722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4200    3.1819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2951    4.2645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4981    4.2645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9747    1.7070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3732    2.3972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3732    3.1819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9747    3.8722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9125    0.2070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3110    0.8973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2985    2.9096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6393    2.5996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3544    0.8722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9559    0.1819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2784    4.3265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4314    4.0996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6584    3.2526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0104    3.2526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2374    4.0996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3904    4.3265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9885   -0.2473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8354   -0.0204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6085    0.8265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2238    0.1819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2766    0.7896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8966    0.1696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5166    0.7896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9465   -0.7104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5665   -1.3304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1865   -0.7104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2144   -0.7104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8344   -1.3304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4544   -0.7104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9623   -1.2797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0370    1.5180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3641   -1.7075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8563    4.7896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2363    5.4096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6163    4.7896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4674   -2.5550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9156   -3.2364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5644   -0.0003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4734   -4.2731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 28  4  1  6  0  0  0
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 53113  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25058428

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1240

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
21

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/uQBAAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAAABwAAAHwQQCAAADTzl3g6yiZPIFgisAyXyXASC8KBnCjgIiJW4JMgKYDKgkTGXYAgmlgC4iIe8yOCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
(2S,4R)-4-[[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[[(2R)-1-methyl-2-piperidinyl]-oxomethyl]amino]-1-oxopentyl]-propylamino]pentyl]-4-thiazolyl]-oxomethyl]amino]-5-(4-fluorophenyl)-2-methylpentanoic 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-4-methyl-3-[[(2<I>S</I>,3<I>S</I>)-3-methyl-2-[[(2<I>R</I>)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-fluorophenyl)-2-methylpentanoic acid

> <PUBCHEM_IUPAC_NAME>
(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-fluorophenyl)-2-methylpentanoic acid

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C40H60FN5O7S/c1-9-18-46(39(50)35(25(5)10-2)44-37(49)32-13-11-12-19-45(32)8)33(24(3)4)22-34(53-27(7)47)38-43-31(23-54-38)36(48)42-30(20-26(6)40(51)52)21-28-14-16-29(41)17-15-28/h14-17,23-26,30,32-35H,9-13,18-22H2,1-8H3,(H,42,48)(H,44,49)(H,51,52)/t25-,26-,30+,32+,33+,34+,35-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
JEGBLJXQGQRAKP-YRKZXFTRSA-N

> <PUBCHEM_XLOGP3_AA>
4.8

> <PUBCHEM_EXACT_MASS>
773.41974861

> <PUBCHEM_MOLECULAR_FORMULA>
C40H60FN5O7S

> <PUBCHEM_MOLECULAR_WEIGHT>
774.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCN(C(CC(C1=NC(=CS1)C(=O)NC(CC2=CC=C(C=C2)F)CC(C)C(=O)O)OC(=O)C)C(C)C)C(=O)C(C(C)CC)NC(=O)C3CCCCN3C

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

> <PUBCHEM_CACTVS_TPSA>
187

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
773.41974861

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
54

> <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  35  8
1  41  8
15  10  6
16  12  5
13  35  8
13  38  8
40  14  6
18  27  5
20  32  5
38  41  8
28  4  6
45  48  5
47  50  8
47  51  8
50  52  8
51  53  8
52  54  8
53  54  8

$$$$
