PC-Compounds ::= {
{
id {
id cid 9576738
},
atoms {
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53
},
element {
s,
s,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
n,
n,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
10,
13,
13,
13,
14,
15,
15,
15,
16,
16,
17,
17,
18,
18,
19,
20,
20,
21,
22,
22,
22,
23,
23,
24,
24,
25,
26,
27,
28,
28,
29,
29,
30,
31,
31,
31
},
aid2 {
19,
21,
9,
10,
11,
12,
18,
19,
15,
39,
16,
40,
17,
41,
20,
44,
27,
31,
14,
53,
25,
26,
46,
21,
16,
17,
32,
18,
33,
19,
34,
20,
35,
36,
37,
38,
22,
23,
42,
43,
24,
26,
25,
27,
28,
45,
29,
30,
47,
30,
48,
49,
50,
51,
52
},
order {
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 15,
above 4,
top 16,
bottom 17,
below 32,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 5,
top 15,
bottom 18,
below 33,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 6,
top 19,
bottom 15,
below 34,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 3,
top 16,
bottom 20,
below 35,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 1,
top 17,
bottom 3,
below 36,
parity counterclockwise,
type tetrahedral
},
planar {
left 14,
ltop -1,
lbottom 9,
right 21,
rtop 22,
rbottom 1,
parity opposite,
type planar
}
},
coords {
{
type {
twod,
computed,
units-unknown
},
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53
},
conformers {
{
x {
{ 68671, 10, -4 },
{ 4269, 10, -3 },
{ 5135, 10, -3 },
{ 5135, 10, -3 },
{ 3403, 10, -3 },
{ 68671, 10, -4 },
{ 25369, 10, -4 },
{ 9827, 10, -3 },
{ 5135, 10, -3 },
{ 4769, 10, -3 },
{ 3403, 10, -3 },
{ 3769, 10, -3 },
{ 72331, 10, -4 },
{ 6001, 10, -3 },
{ 5135, 10, -3 },
{ 4269, 10, -3 },
{ 6001, 10, -3 },
{ 4269, 10, -3 },
{ 6001, 10, -3 },
{ 3403, 10, -3 },
{ 68671, 10, -4 },
{ 77331, 10, -4 },
{ 77331, 10, -4 },
{ 85378, 10, -4 },
{ 82272, 10, -4 },
{ 69284, 10, -4 },
{ 95163, 10, -4 },
{ 8895, 10, -3 },
{ 101842, 10, -4 },
{ 98735, 10, -4 },
{ 108055, 10, -4 },
{ 45981, 10, -4 },
{ 4269, 10, -3 },
{ 6001, 10, -3 },
{ 4269, 10, -3 },
{ 6001, 10, -3 },
{ 38015, 10, -4 },
{ 30044, 10, -4 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 7404, 10, -3 },
{ 79451, 10, -4 },
{ 83437, 10, -4 },
{ 2, 10, 0 },
{ 6339, 10, -3 },
{ 68669, 10, -4 },
{ 87024, 10, -4 },
{ 107908, 10, -4 },
{ 102876, 10, -4 },
{ 106776, 10, -4 },
{ 114122, 10, -4 },
{ 109333, 10, -4 },
{ 4459, 10, -3 }
},
y {
{ -7342, 10, -4 },
{ 7658, 10, -4 },
{ -7342, 10, -4 },
{ -37342, 10, -4 },
{ -27342, 10, -4 },
{ -27342, 10, -4 },
{ -12342, 10, -4 },
{ 11926, 10, -4 },
{ 2658, 10, -4 },
{ 16318, 10, -4 },
{ 12658, 10, -4 },
{ -1002, 10, -4 },
{ 32956, 10, -4 },
{ 7658, 10, -4 },
{ -27342, 10, -4 },
{ -22342, 10, -4 },
{ -22342, 10, -4 },
{ -12342, 10, -4 },
{ -12342, 10, -4 },
{ -7342, 10, -4 },
{ 2658, 10, -4 },
{ 7658, 10, -4 },
{ 17658, 10, -4 },
{ 23494, 10, -4 },
{ 32999, 10, -4 },
{ 23494, 10, -4 },
{ 21432, 10, -4 },
{ 40442, 10, -4 },
{ 28875, 10, -4 },
{ 3838, 10, -3 },
{ 9864, 10, -4 },
{ -30442, 10, -4 },
{ -28542, 10, -4 },
{ -28542, 10, -4 },
{ -6142, 10, -4 },
{ -6142, 10, -4 },
{ -2593, 10, -4 },
{ -2593, 10, -4 },
{ -40442, 10, -4 },
{ -24242, 10, -4 },
{ -24242, 10, -4 },
{ 1832, 10, -4 },
{ 8734, 10, -4 },
{ -9242, 10, -4 },
{ 21568, 10, -4 },
{ 37959, 10, -4 },
{ 46335, 10, -4 },
{ 27596, 10, -4 },
{ 42995, 10, -4 },
{ 3798, 10, -4 },
{ 8586, 10, -4 },
{ 15931, 10, -4 },
{ 21688, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
13,
13,
15,
16,
17,
18,
19,
23,
23,
24,
24,
25,
27,
28,
29
},
aid2 {
25,
26,
4,
5,
6,
20,
1,
24,
26,
25,
27,
28,
29,
30,
30
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 733, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 12
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 6
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 8
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value binary '00000371E07B3C006000000000000000000000000001600000003440
0000000000005801F000001E04140800000C1CE5DE06BEC6F2D99688A003346744308288203122
3008D9A03E6C980D36E2E4B19B86702867D019EBE807F0F0E70E80000002000A00000000000400
140000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrah
ydropyran-2-yl] (1Z)-2-(4-methoxy-1H-indol-3-yl)-N-sulfooxy-ethanimidothioate"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(1Z)-2-(4-methoxy-1H-indol-3-yl)-N-sulfooxyethanimidothioi
c acid [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl] ester"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "[(2S,3R,4S,5S,6R)-3,4,5
-trihydroxy-6-(hydroxymethyl)oxan-2-yl]
(1Z)-2-(4-methoxy-1H-indol-3-yl)-N-sulfooxyethanimidothi
oate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2
-yl] (1Z)-2-(4-methoxy-1H-indol-3-yl)-N-sulfooxyethanimidothioate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)ox
an-2-yl] (1Z)-2-(4-methoxy-1H-indol-3-yl)-N-sulfooxy-ethanimidothioate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(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"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C17H22N2O10S2/c1-27-10-4-2-3-9-13(10)8(6-18-9)5-1
2(19-29-31(24,25)26)30-17-16(23)15(22)14(21)11(7-20)28-17/h2-4,6,11,14-18,20-2
3H,5,7H2,1H3,(H,24,25,26)/b19-12-/t11-,14-,15+,16-,17+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "IIAGSABLXRZUSE-KYKLFQSUSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { -1, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "478.07158725"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C17H22N2O10S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "478.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "COC1=CC=CC2=C1C(=CN2)CC(=NOS(=O)(=O)O)SC3C(C(C(C(O3)CO)O)O
)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "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"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 225, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "478.07158725"
}
},
count {
heavy-atom 31,
atom-chiral 5,
atom-chiral-def 5,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}