52945681
  -OEChem-08092309022D

126128  0     1  0  0  0  0  0999 V2000
    8.8575    0.2053    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.2921    2.6998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8280    2.6998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8902    0.1998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5601   -0.3002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4261   -1.8002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0960    2.6998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9781    1.8814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    3.0040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.2996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4261    1.1998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6223    1.1998    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   15.0242    1.6998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0485    1.6065    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7970    0.1589    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5601    1.6998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.7563    1.6998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.1582    1.1998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.7563    2.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5601    2.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1582    0.1998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.6223    3.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6941    1.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4883    1.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4883    2.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2921    1.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8902    1.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2921   -0.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8280    1.6998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.4261    0.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6941    3.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4261    3.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0242   -0.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6223    0.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2921   -1.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9620    1.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5601   -1.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3794    0.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9620    3.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8025    0.2634    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8794   -0.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6941   -1.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3958    1.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6941   -2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2147   -0.5456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3848    0.9679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013    1.2815    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9620    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6215   -1.4592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8280   -3.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5601   -3.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8135    0.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945    2.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6160   -1.5637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0337   -2.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0227   -2.4772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4404   -3.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4349   -3.2862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8417   -4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0970    2.0098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7563    1.0798    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1582    1.8198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5442    3.2824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1457    2.5921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5601    3.3198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1582   -0.4202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0208    3.6747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2237    3.6747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2955    0.7248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0926    0.7248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7004    1.1172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0989    1.8074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0989    2.5921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7004    3.2824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0242    2.3198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0801    0.2824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6816   -0.4079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3650    2.0098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6382   -0.3828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0367    0.3074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0041    3.7367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1571    3.5098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.7361    2.6628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9631    3.5098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   14.7142   -0.8372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5611   -0.6102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3342    0.2367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0023    0.1998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6223   -0.4202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2423    0.1998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6721   -1.3002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6272   -0.5690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0835   -1.9079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9974    1.3270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3525    1.7954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7840   -0.0996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7007   -0.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0492   -0.4075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7846    1.3463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5820    4.1998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9620    4.8198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3420    4.1998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5180   -2.7633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2911   -3.6102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0970   -3.6102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 57122  1  0  0  0  0
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 59124  1  0  0  0  0
 59125  1  0  0  0  0
 59126  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
52945681

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1390

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
12

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
24

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/vABAAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAAABwAAAHgQQCAAADTzl3gayiZPIFgisAyXyXASC8KBnCjgIiJW4JMgKYDKgkTGfYAgmlgC4iIe8yOCOQAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,4R)-4-[[2-[(1R,3R)-1-acetoxy-4-methyl-3-[3-methylbutanoyloxymethyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]thiazole-4-carbonyl]amino]-2-methyl-5-(p-tolyl)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]-[(3-methyl-1-oxobutoxy)methyl]amino]pentyl]-4-thiazolyl]-oxomethyl]amino]-2-methyl-5-(4-methylphenyl)pentanoic 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-[3-methylbutanoyloxymethyl-[(2<I>S</I>,3<I>S</I>)-3-methyl-2-[[(2<I>R</I>)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methylphenyl)pentanoic acid

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C44H67N5O9S/c1-11-29(7)39(47-41(53)35-14-12-13-19-48(35)10)43(54)49(25-57-38(51)20-26(2)3)36(27(4)5)23-37(58-31(9)50)42-46-34(24-59-42)40(52)45-33(21-30(8)44(55)56)22-32-17-15-28(6)16-18-32/h15-18,24,26-27,29-30,33,35-37,39H,11-14,19-23,25H2,1-10H3,(H,45,52)(H,47,53)(H,55,56)/t29-,30-,33+,35+,36+,37+,39-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
DLKUYSQUHXBYPB-NSSHGSRYSA-N

> <PUBCHEM_XLOGP3_AA>
5.4

> <PUBCHEM_EXACT_MASS>
841.46594991

> <PUBCHEM_MOLECULAR_FORMULA>
C44H67N5O9S

> <PUBCHEM_MOLECULAR_WEIGHT>
842.1

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(C)C(C(=O)N(COC(=O)CC(C)C)C(CC(C1=NC(=CS1)C(=O)NC(CC2=CC=C(C=C2)C)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)CC(C)C)[C@H](C[C@H](C1=NC(=CS1)C(=O)N[C@@H](CC2=CC=C(C=C2)C)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>
841.46594991

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
59

> <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
40  15  5
17  27  5
21  33  5
29  3  6
38  41  8
47  52  6
49  54  8
49  55  8
54  56  8
55  57  8
56  58  8
57  58  8

$$$$
