133612055
  -OEChem-04292400222D

 57 58  0     1  0  0  0  0  0999 V2000
    6.0010   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1350   -2.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1350    1.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1350   -1.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.8671    1.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2690   -2.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350    2.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4030   -2.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4030   -1.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0010    2.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.7331    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346    0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316    0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9264   -0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3249   -1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5571   -4.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1771   -3.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7130    4.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0930    3.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 17  1  0  0  0  0
  2 17  1  0  0  0  0
  2 22  1  0  0  0  0
  3 18  1  0  0  0  0
  3 23  1  0  0  0  0
  4 16  1  0  0  0  0
  4 46  1  0  0  0  0
 19  5  1  6  0  0  0
  5 47  1  0  0  0  0
  6 21  1  0  0  0  0
  6 48  1  0  0  0  0
  7 23  1  0  0  0  0
  7 49  1  0  0  0  0
  8 24  1  0  0  0  0
  8 50  1  0  0  0  0
  9 25  1  0  0  0  0
  9 51  1  0  0  0  0
 10 26  2  0  0  0  0
 11 27  2  0  0  0  0
 12 15  1  0  0  0  0
 12 26  1  0  0  0  0
 12 42  1  0  0  0  0
 13 20  1  0  0  0  0
 13 27  1  0  0  0  0
 13 45  1  0  0  0  0
 14 16  1  0  0  0  0
 14 18  1  0  0  0  0
 14 30  1  0  0  0  0
 15 17  1  0  0  0  0
 15 19  1  0  0  0  0
 15 31  1  0  0  0  0
 16 20  1  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 24  1  0  0  0  0
 18 34  1  0  0  0  0
 19 21  1  0  0  0  0
 19 35  1  0  0  0  0
 20 23  1  0  0  0  0
 20 36  1  0  0  0  0
 21 22  1  0  0  0  0
 21 37  1  0  0  0  0
 22 25  1  0  0  0  0
 22 38  1  0  0  0  0
 23 39  1  0  0  0  0
 24 40  1  0  0  0  0
 24 41  1  0  0  0  0
 25 43  1  0  0  0  0
 25 44  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 52  1  0  0  0  0
 28 53  1  0  0  0  0
 28 54  1  0  0  0  0
 29 55  1  0  0  0  0
 29 56  1  0  0  0  0
 29 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
133612055

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
579

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

> <PUBCHEM_CACTVS_HBOND_DONOR>
8

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7PAAAAAAAAAAAAAAAAAAAAAAAAAAkSAAAAAAAAAAAAAAAHgAQCAAACDzxgAcCCALABgAIAAEQEAAAAAAAAAAAAIAIAAATEAIAgAAnQAAHFgCXAAHwcA8AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[5-[(4S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[5-[[(4S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-2,4-dihydroxy-6-(hydroxymethyl)-3-oxanyl]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[5-[(4<I>S</I>)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

> <PUBCHEM_IUPAC_NAME>
N-[5-[(4S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[5-[(4S)-3-acetamido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]oxy-6-(hydroxymethyl)-2,4-bis(oxidanyl)oxan-3-yl]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[5-[(4S)-3-acetamido-4,5-dihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-2,4-dihydroxy-6-methylol-tetrahydropyran-3-yl]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H28N2O11/c1-5(21)17-9-13(25)14(8(4-20)27-15(9)26)29-16-10(18-6(2)22)12(24)11(23)7(3-19)28-16/h7-16,19-20,23-26H,3-4H2,1-2H3,(H,17,21)(H,18,22)/t7?,8?,9?,10?,11?,12-,13?,14?,15?,16?/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
CDOJPCSDOXYJJF-FWQAMMJLSA-N

> <PUBCHEM_XLOGP3_AA>
-4.7

> <PUBCHEM_EXACT_MASS>
424.16930971

> <PUBCHEM_MOLECULAR_FORMULA>
C16H28N2O11

> <PUBCHEM_MOLECULAR_WEIGHT>
424.40

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)NC1C(C(C(OC1O)CO)OC2C(C(C(C(O2)CO)O)O)NC(=O)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)NC1[C@@H](C(C(OC1OC2C(OC(C(C2O)NC(=O)C)O)CO)CO)O)O

> <PUBCHEM_CACTVS_TPSA>
207

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
424.16930971

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
9

> <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>
14  1  3
17  1  3
15  12  3
20  13  3
18  24  3
22  25  3
16  4  3
19  5  6
21  6  3
23  7  3

$$$$
