9576738
  -OEChem-05142410282D

 53 55  0     1  0  0  0  0  0999 V2000
    6.8671   -0.7342    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.7658    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.7342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.7342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.7342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.7342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.2342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8270    1.1926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.2658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690    1.6318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.2658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7690   -0.1002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2331    3.2956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.7658    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.7342    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690   -2.2342    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010   -2.2342    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2690   -1.2342    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010   -1.2342    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4030   -0.7342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.7658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.7658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5378    2.3494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2272    3.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9284    2.3494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5163    2.1432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8950    4.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1842    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8735    3.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8055    0.9864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.0442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.8542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.8542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.6142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.6142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015   -0.2593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -0.2593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.0442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.4242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -2.4242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9451    0.1832    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3437    0.8734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3390    2.1568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8669    3.7959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7024    4.6335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7908    2.7596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2876    4.2995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6776    0.3798    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4122    0.8586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9333    1.5931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4590    2.1688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 19  1  1  1  0  0  0
  1 21  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  2  0  0  0  0
  2 12  2  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
 15  4  1  1  0  0  0
  4 39  1  0  0  0  0
 16  5  1  6  0  0  0
  5 40  1  0  0  0  0
 17  6  1  6  0  0  0
  6 41  1  0  0  0  0
  7 20  1  0  0  0  0
  7 44  1  0  0  0  0
  8 27  1  0  0  0  0
  8 31  1  0  0  0  0
  9 14  1  0  0  0  0
 10 53  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 46  1  0  0  0  0
 14 21  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 32  1  0  0  0  0
 16 18  1  0  0  0  0
 16 33  1  0  0  0  0
 17 19  1  0  0  0  0
 17 34  1  0  0  0  0
 18 20  1  1  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 23 24  1  0  0  0  0
 23 26  2  0  0  0  0
 24 25  2  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 45  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  2  0  0  0  0
 28 47  1  0  0  0  0
 29 30  1  0  0  0  0
 29 48  1  0  0  0  0
 30 49  1  0  0  0  0
 31 50  1  0  0  0  0
 31 51  1  0  0  0  0
 31 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9576738

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
733

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
12

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7PABgAAAAAAAAAAAAAAAAAWAAAAA0QAAAAAAAAFgB8AAAHgQUCAAADBzl3ga+xvLZloigAzRnRDCCiCAxIjAI2aA+bJgNNuLksZuGcChn0Bnr6Afw8OcOgAAAAgAKAAAAAAAEABQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] (1Z)-2-(4-methoxy-1H-indol-3-yl)-N-sulfooxy-ethanimidothioate

> <PUBCHEM_IUPAC_CAS_NAME>
(1Z)-2-(4-methoxy-1H-indol-3-yl)-N-sulfooxyethanimidothioic acid [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(2<I>S</I>,3<I>R</I>,4<I>S</I>,5<I>S</I>,6<I>R</I>)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1<I>Z</I>)-2-(4-methoxy-1<I>H</I>-indol-3-yl)-<I>N</I>-sulfooxyethanimidothioate

> <PUBCHEM_IUPAC_NAME>
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-2-(4-methoxy-1H-indol-3-yl)-N-sulfooxyethanimidothioate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl] (1Z)-2-(4-methoxy-1H-indol-3-yl)-N-sulfooxy-ethanimidothioate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1Z)-2-(4-methoxy-1H-indol-3-yl)-N-sulfoxy-thioacetimidic acid [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H22N2O10S2/c1-27-10-4-2-3-9-13(10)8(6-18-9)5-12(19-29-31(24,25)26)30-17-16(23)15(22)14(21)11(7-20)28-17/h2-4,6,11,14-18,20-23H,5,7H2,1H3,(H,24,25,26)/b19-12-/t11-,14-,15+,16-,17+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
IIAGSABLXRZUSE-KYKLFQSUSA-N

> <PUBCHEM_XLOGP3_AA>
-0.1

> <PUBCHEM_EXACT_MASS>
478.07158725

> <PUBCHEM_MOLECULAR_FORMULA>
C17H22N2O10S2

> <PUBCHEM_MOLECULAR_WEIGHT>
478.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=CC2=C1C(=CN2)CC(=NOS(=O)(=O)O)SC3C(C(C(C(O3)CO)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=CC2=C1C(=CN2)C/C(=N/OS(=O)(=O)O)/S[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O

> <PUBCHEM_CACTVS_TPSA>
225

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
478.07158725

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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>
19  1  5
13  25  8
13  26  8
18  20  5
23  24  8
23  26  8
24  25  8
24  27  8
25  28  8
27  29  8
28  30  8
29  30  8
15  4  5
16  5  6
17  6  6

$$$$