9601115
  -OEChem-04282423192D

 46 47  0     1  0  0  0  0  0999 V2000
    6.0010   -1.2500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    4.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690    2.6160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7690    0.8840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030   -2.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030   -1.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350   -2.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1350   -1.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5369   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9264   -1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3249   -1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0791   -0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4776    0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 18  1  1  1  0  0  0
  1 20  1  0  0  0  0
  2  8  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 16  1  0  0  0  0
  3 18  1  0  0  0  0
 14  4  1  1  0  0  0
  4 35  1  0  0  0  0
 15  5  1  6  0  0  0
  5 36  1  0  0  0  0
 17  6  1  6  0  0  0
  6 37  1  0  0  0  0
  7 19  1  0  0  0  0
  7 38  1  0  0  0  0
  8 13  1  0  0  0  0
  9 27  1  0  0  0  0
  9 45  1  0  0  0  0
 10 46  1  0  0  0  0
 13 20  2  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 28  1  0  0  0  0
 15 16  1  0  0  0  0
 15 29  1  0  0  0  0
 16 19  1  1  0  0  0
 16 31  1  0  0  0  0
 17 18  1  0  0  0  0
 17 30  1  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 41  1  0  0  0  0
 24 26  2  0  0  0  0
 24 42  1  0  0  0  0
 25 27  2  0  0  0  0
 25 43  1  0  0  0  0
 26 27  1  0  0  0  0
 26 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9601115

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
602

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
12

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByPABgAAAAAAAAAAAAAAAAAAAAAAA0QAAAAAAAAAABAAAAHgQECAAADBSl2AKwBoAQBoigAiBiADACAAAgIBAIiAA2CIgJNiKiERKCcAAlwBErmAfA4IQOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
(1E)-2-(4-hydroxyphenyl)-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>E</I>)-2-(4-hydroxyphenyl)-<I>N</I>-sulfooxyethanimidothioate

> <PUBCHEM_IUPAC_NAME>
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-2-(4-hydroxyphenyl)-N-sulfooxyethanimidothioate

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H19NO10S2/c16-6-9-11(18)12(19)13(20)14(24-9)26-10(15-25-27(21,22)23)5-7-1-3-8(17)4-2-7/h1-4,9,11-14,16-20H,5-6H2,(H,21,22,23)/b15-10+/t9-,11-,12+,13-,14+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
WWBNBPSEKLOHJU-BXLHIMNRSA-N

> <PUBCHEM_XLOGP3_AA>
-0.6

> <PUBCHEM_EXACT_MASS>
425.04503815

> <PUBCHEM_MOLECULAR_FORMULA>
C14H19NO10S2

> <PUBCHEM_MOLECULAR_WEIGHT>
425.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1CC(=NOS(=O)(=O)O)SC2C(C(C(C(O2)CO)O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1C/C(=N\OS(=O)(=O)O)/S[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
220

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
425.04503815

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
18  1  5
16  19  5
22  23  8
22  24  8
23  25  8
24  26  8
25  27  8
26  27  8
14  4  5
15  5  6
17  6  6

$$$$
