451714
  -OEChem-05302104242D

 66 66  0     1  0  0  0  0  0999 V2000
    9.4651    4.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    1.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    4.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    5.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    3.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -5.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    2.4050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.5950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -5.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    2.4050    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3312    2.9050    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5991    2.9050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5991    3.9050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3312    3.9050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7331    4.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.9050    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0632    2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.5950    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8671   -2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.5950    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5991   -2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    2.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681    3.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    4.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681    3.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1225    4.5127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210    3.8224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    1.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    5.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0431    1.9419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4231    0.8681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    5.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6192    1.8681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4662    2.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2392    2.9419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -1.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -3.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2891   -2.6319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360   -2.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9091   -1.5581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -3.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705   -4.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675   -4.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -5.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
 16  2  1  1  0  0  0
 22  2  1  1  0  0  0
 18  3  1  6  0  0  0
  3 44  1  0  0  0  0
 20  4  1  1  0  0  0
  4 45  1  0  0  0  0
  5 21  1  0  0  0  0
  5 49  1  0  0  0  0
  6 23  2  0  0  0  0
  7 25  2  0  0  0  0
  8 28  2  0  0  0  0
  9 33  2  0  0  0  0
 10 34  1  0  0  0  0
 10 66  1  0  0  0  0
 11 34  2  0  0  0  0
 17 12  1  6  0  0  0
 12 23  1  0  0  0  0
 12 42  1  0  0  0  0
 13 25  1  0  0  0  0
 27 13  1  1  0  0  0
 13 50  1  0  0  0  0
 14 28  1  0  0  0  0
 29 14  1  1  0  0  0
 14 59  1  0  0  0  0
 15 33  1  0  0  0  0
 15 64  1  0  0  0  0
 15 65  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 35  1  0  0  0  0
 17 20  1  0  0  0  0
 17 36  1  0  0  0  0
 18 19  1  0  0  0  0
 18 37  1  0  0  0  0
 19 21  1  1  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 43  1  0  0  0  0
 23 26  1  0  0  0  0
 24 46  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
 26 51  1  0  0  0  0
 26 52  1  0  0  0  0
 26 53  1  0  0  0  0
 27 28  1  0  0  0  0
 27 30  1  0  0  0  0
 27 54  1  0  0  0  0
 29 31  1  0  0  0  0
 29 33  1  0  0  0  0
 29 55  1  0  0  0  0
 30 56  1  0  0  0  0
 30 57  1  0  0  0  0
 30 58  1  0  0  0  0
 31 32  1  0  0  0  0
 31 60  1  0  0  0  0
 31 61  1  0  0  0  0
 32 34  1  0  0  0  0
 32 62  1  0  0  0  0
 32 63  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
451714

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
765

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

> <PUBCHEM_CACTVS_HBOND_DONOR>
8

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
12

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7vAAAAAAAAAAAAAAAAAAAAAAAAAAkAAAAAAAAAAAAAAAAHgAQCAAACDzxgAcCCALABgAIAAGQGAIAAAAAAAAAAIHIAAATUBIAgCQXQAAHFgCXAAH8dwcAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(4R)-4-[[(2S)-2-[[(2R)-2-[(2R,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-4-yl]oxypropanoyl]amino]propanoyl]amino]-5-amino-5-oxo-pentanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(4R)-4-[[(2S)-2-[[(2R)-2-[[(2R,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)-4-oxanyl]oxy]-1-oxopropyl]amino]-1-oxopropyl]amino]-5-amino-5-oxopentanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(4<I>R</I>)-4-[[(2<I>S</I>)-2-[[(2<I>R</I>)-2-[(2<I>R</I>,3<I>R</I>,4<I>R</I>,5<I>S</I>,6<I>R</I>)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoic acid

> <PUBCHEM_IUPAC_NAME>
(4R)-4-[[(2S)-2-[[(2R)-2-[(2R,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4R)-4-[[(2S)-2-[[(2R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-2-(hydroxymethyl)-3,6-bis(oxidanyl)oxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-5-azanyl-5-oxidanylidene-pentanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4R)-4-[[(2S)-2-[[(2R)-2-[(2R,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-methylol-tetrahydropyran-4-yl]oxypropanoyl]amino]propanoyl]amino]-5-amino-5-keto-valeric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H32N4O11/c1-7(17(30)23-10(16(20)29)4-5-12(26)27)21-18(31)8(2)33-15-13(22-9(3)25)19(32)34-11(6-24)14(15)28/h7-8,10-11,13-15,19,24,28,32H,4-6H2,1-3H3,(H2,20,29)(H,21,31)(H,22,25)(H,23,30)(H,26,27)/t7-,8+,10+,11+,13+,14+,15+,19+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
BSOQXXWZTUDTEL-ZUYCGGNHSA-N

> <PUBCHEM_XLOGP3_AA>
-3.7

> <PUBCHEM_EXACT_MASS>
492.20675785

> <PUBCHEM_MOLECULAR_FORMULA>
C19H32N4O11

> <PUBCHEM_MOLECULAR_WEIGHT>
492.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C(=O)NC(CCC(=O)O)C(=O)N)NC(=O)C(C)OC1C(C(OC(C1O)CO)O)NC(=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H](C(=O)N[C@H](CCC(=O)O)C(=O)N)NC(=O)[C@@H](C)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1O)CO)O)NC(=O)C

> <PUBCHEM_CACTVS_TPSA>
247

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
492.20675785

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <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>
17  12  6
27  13  5
29  14  5
19  21  5
16  2  5
22  2  5
18  3  6
20  4  5

$$$$
