PC-Compounds ::= {
{
id {
id cid 23682211
},
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
},
element {
k,
s,
s,
o,
o,
o,
o,
o,
o,
o,
o,
o,
n,
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
},
charge {
{
aid 1,
value 1
},
{
aid 10,
value -1
}
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
13,
14,
14,
14,
15,
15,
16,
16,
17,
17,
18,
19,
19,
20,
21,
21,
21,
22,
22,
23,
23
},
aid2 {
10,
18,
20,
9,
10,
11,
12,
16,
18,
14,
32,
15,
31,
17,
33,
19,
34,
13,
20,
15,
16,
24,
17,
25,
19,
26,
18,
27,
28,
29,
30,
21,
22,
35,
36,
23,
37,
38,
39
},
order {
ionic,
single,
single,
single,
single,
double,
double,
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,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 14,
above 5,
top 15,
bottom 16,
below 24,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 6,
top 14,
bottom 17,
below 25,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 4,
top 14,
bottom 19,
below 26,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 7,
top 18,
bottom 15,
below 27,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 2,
top 17,
bottom 4,
below 28,
parity counterclockwise,
type tetrahedral
},
planar {
left 13,
ltop -1,
lbottom 9,
right 20,
rtop 2,
rbottom 21,
parity same,
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
},
conformers {
{
x {
{ 85991, 10, -4 },
{ 6001, 10, -3 },
{ 77331, 10, -4 },
{ 4269, 10, -3 },
{ 25369, 10, -4 },
{ 4269, 10, -3 },
{ 6001, 10, -3 },
{ 25369, 10, -4 },
{ 68671, 10, -4 },
{ 85991, 10, -4 },
{ 72331, 10, -4 },
{ 82331, 10, -4 },
{ 68671, 10, -4 },
{ 3403, 10, -3 },
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 5135, 10, -3 },
{ 5135, 10, -3 },
{ 25369, 10, -4 },
{ 6001, 10, -3 },
{ 5135, 10, -3 },
{ 5135, 10, -3 },
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 3732, 10, -3 },
{ 3403, 10, -3 },
{ 5135, 10, -3 },
{ 5135, 10, -3 },
{ 19264, 10, -4 },
{ 23249, 10, -4 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 6538, 10, -3 },
{ 2, 10, 0 },
{ 45244, 10, -4 },
{ 4923, 10, -3 },
{ 5672, 10, -3 },
{ 4269, 10, -3 },
{ 3732, 10, -3 }
},
y {
{ 3905, 10, -3 },
{ -595, 10, -3 },
{ 2405, 10, -3 },
{ -595, 10, -3 },
{ -2595, 10, -3 },
{ -3595, 10, -3 },
{ -2595, 10, -3 },
{ 405, 10, -3 },
{ 1905, 10, -3 },
{ 2905, 10, -3 },
{ 3271, 10, -3 },
{ 1539, 10, -3 },
{ 905, 10, -3 },
{ -2095, 10, -3 },
{ -2595, 10, -3 },
{ -1095, 10, -3 },
{ -2095, 10, -3 },
{ -1095, 10, -3 },
{ -595, 10, -3 },
{ 405, 10, -3 },
{ 905, 10, -3 },
{ 1905, 10, -3 },
{ 2405, 10, -3 },
{ -2715, 10, -3 },
{ -2905, 10, -3 },
{ -475, 10, -3 },
{ -2715, 10, -3 },
{ -475, 10, -3 },
{ -4873, 10, -4 },
{ -11776, 10, -4 },
{ -3905, 10, -3 },
{ -2285, 10, -3 },
{ -2285, 10, -3 },
{ 715, 10, -3 },
{ 10127, 10, -4 },
{ 3224, 10, -4 },
{ 2215, 10, -3 },
{ 3025, 10, -3 },
{ 2095, 10, -3 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-up
},
aid1 {
14,
15,
16,
17,
18
},
aid2 {
5,
6,
19,
7,
2
}
}
}
}
}
},
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 { 509, 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 11
},
{
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 4
},
{
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 7
},
{
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 '00000371E0723C006040000000000000000000000000000000002400
00000000000000000000001E04040800000814A5C002800000100608A000206200300000002000
10080000300008011002200100024000050000230001C060040000000000000000000000000000
000000000000000000'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 "potassium;[(E)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hyd
roxymethyl)tetrahydropyran-2-yl]sulfanylbut-3-enylideneamino] sulfate"
},
{
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 "potassium;[(E)-1-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hy
droxymethyl)-2-oxanyl]thio]but-3-enylideneamino] sulfate"
},
{
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 "potassium;[(E)-1-[(2S,3R,4S,5<
I>S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbut-3-e
nylideneamino] sulfate"
},
{
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 "potassium;[(E)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hyd
roxymethyl)oxan-2-yl]sulfanylbut-3-enylideneamino] sulfate"
},
{
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 "potassium;[(E)-1-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5
-tris(oxidanyl)oxan-2-yl]sulfanylbut-3-enylideneamino] sulfate"
},
{
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 "potassium;[(E)-1-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-met
hylol-tetrahydropyran-2-yl]thio]but-3-enylideneamino] sulfate"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C10H17NO9S2.K/c1-2-3-6(11-20-22(16,17)18)21-10-9(
15)8(14)7(13)5(4-12)19-10;/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18);/q;+1/p-1/b11
-6+;/t5-,7-,8+,9-,10+;/m1./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "QKFAFSGJTMHRRY-OCFLFPRFSA-M"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "396.99035492"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C10H16KNO9S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "397.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C=CCC(=NOS(=O)(=O)[O-])SC1C(C(C(C(O1)CO)O)O)O.[K+]"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C=CC/C(=N\OS(=O)(=O)[O-])/S[C@H]1[C@@H]([C@H]([C@@H]([C@H]
(O1)CO)O)O)O.[K+]"
},
{
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 { 203, 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 "396.99035492"
}
},
count {
heavy-atom 23,
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 2,
tautomers -1
}
}
}