11422937
  -OEChem-08092309022D

115117  0     1  0  0  0  0  0999 V2000
    7.9394    2.1963    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.1831    3.2896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7190    3.2896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7811    0.7896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4510    0.2896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9869    3.2896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3170   -1.2104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9513   -1.1354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7256   -3.7715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3244   -4.7896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6166    1.7871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3170    1.7896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5132    1.7896    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   14.9151    2.2896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7484    0.7951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3690   -0.4309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4510    2.2896    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.6472    2.2896    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.0491    1.7896    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.6472    3.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4510    3.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0491    0.7896    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.5132    3.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5850    1.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3792    2.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3792    3.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1831    2.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7811    1.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1831    0.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7190    2.2896    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.3170    0.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5850    3.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3170    3.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.5132    0.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1831   -0.7104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8529    1.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9623   -1.3445    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7703    0.5872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8529    3.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5500   -2.1535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2703    1.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8529    4.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3800   -0.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5850   -1.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1488   -3.1716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7311   -3.8760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3854   -0.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7867    0.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7976    0.0645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1989    1.0826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2044    0.9781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9141    2.9796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   17.9117    4.2645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
11422937

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1330

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
13

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
22

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/vABAAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAAABwAAAHgQQCAAADTzl3gayj5PIFgisAyXyXASC8KBnKjgIiJW+LMgKZjKikTOfcAgm1hG4mIe8yOCOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <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]-5-(4-hydroxyphenyl)-2-methyl-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]-5-(4-hydroxyphenyl)-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-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]-5-(4-hydroxyphenyl)-2-methylpentanoic 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]-5-(4-hydroxyphenyl)-2-methylpentanoic 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]-5-(4-hydroxyphenyl)-2-methyl-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]-5-(4-hydroxyphenyl)-2-methyl-valeric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C40H59N5O10S/c1-9-24(4)35(43-37(50)32-12-10-11-17-44(32)8)39(51)45(22-54-26(6)46)33(23(2)3)20-34(55-27(7)47)38-42-31(21-56-38)36(49)41-29(18-25(5)40(52)53)19-28-13-15-30(48)16-14-28/h13-16,21,23-25,29,32-35,48H,9-12,17-20,22H2,1-8H3,(H,41,49)(H,43,50)(H,52,53)/t24-,25-,29+,32+,33+,34+,35-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ADNHOQYEDVQAGD-XYFJCUIBSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
801.39826427

> <PUBCHEM_MOLECULAR_FORMULA>
C40H59N5O10S

> <PUBCHEM_MOLECULAR_WEIGHT>
802.0

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

> <PUBCHEM_CACTVS_TPSA>
233

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
801.39826427

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
56

> <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  37  8
1  42  8
17  12  6
19  14  5
15  37  8
15  39  8
38  16  6
18  28  5
22  34  5
30  3  6
39  42  8
45  50  5
48  52  8
48  53  8
52  54  8
53  55  8
54  56  8
55  56  8

$$$$
