PC-Compounds ::= {
{
id {
id cid 656556
},
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
},
element {
s,
s,
s,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
n,
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
},
charge {
{
aid 11,
value -1
}
}
},
bonds {
aid1 {
1,
1,
2,
2,
2,
3,
3,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
14,
15,
15,
15,
16,
16,
17,
17,
18,
18,
19,
20,
20,
21,
22,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
26,
26,
26
},
aid2 {
19,
21,
10,
25,
26,
9,
11,
12,
13,
18,
19,
15,
34,
16,
35,
17,
36,
20,
43,
14,
21,
16,
17,
27,
18,
28,
19,
29,
20,
30,
31,
32,
33,
22,
23,
37,
38,
24,
39,
40,
25,
41,
42,
44,
45,
46,
47,
48
},
order {
single,
single,
double,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 2,
above 10,
top 25,
bottom 26,
below -1,
parity any,
type tetrahedral
},
tetrahedral {
center 15,
above 5,
top 16,
bottom 17,
below 27,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 6,
top 15,
bottom 18,
below 28,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 7,
top 19,
bottom 15,
below 29,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 4,
top 16,
bottom 20,
below 30,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 1,
top 17,
bottom 4,
below 31,
parity counterclockwise,
type tetrahedral
},
planar {
left 14,
ltop -1,
lbottom 9,
right 21,
rtop 1,
rbottom 22,
parity any,
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
},
conformers {
{
x {
{ 6001, 10, -3 },
{ 3403, 10, -3 },
{ 77331, 10, -4 },
{ 4269, 10, -3 },
{ 4269, 10, -3 },
{ 25369, 10, -4 },
{ 6001, 10, -3 },
{ 25369, 10, -4 },
{ 68671, 10, -4 },
{ 25369, 10, -4 },
{ 85991, 10, -4 },
{ 72331, 10, -4 },
{ 82331, 10, -4 },
{ 68671, 10, -4 },
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 5135, 10, -3 },
{ 3403, 10, -3 },
{ 5135, 10, -3 },
{ 25369, 10, -4 },
{ 6001, 10, -3 },
{ 5135, 10, -3 },
{ 5135, 10, -3 },
{ 4269, 10, -3 },
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 3732, 10, -3 },
{ 3403, 10, -3 },
{ 5135, 10, -3 },
{ 3403, 10, -3 },
{ 5135, 10, -3 },
{ 19264, 10, -4 },
{ 23249, 10, -4 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 6538, 10, -3 },
{ 45244, 10, -4 },
{ 4923, 10, -3 },
{ 57456, 10, -4 },
{ 53471, 10, -4 },
{ 36584, 10, -4 },
{ 40569, 10, -4 },
{ 2, 10, 0 },
{ 48796, 10, -4 },
{ 4481, 10, -3 },
{ 4023, 10, -3 },
{ 3403, 10, -3 },
{ 2783, 10, -3 }
},
y {
{ -1095, 10, -3 },
{ 3405, 10, -3 },
{ 1905, 10, -3 },
{ -1095, 10, -3 },
{ -4095, 10, -3 },
{ -3095, 10, -3 },
{ -3095, 10, -3 },
{ -95, 10, -3 },
{ 1405, 10, -3 },
{ 2905, 10, -3 },
{ 2405, 10, -3 },
{ 2771, 10, -3 },
{ 1039, 10, -3 },
{ 405, 10, -3 },
{ -3095, 10, -3 },
{ -2595, 10, -3 },
{ -2595, 10, -3 },
{ -1595, 10, -3 },
{ -1595, 10, -3 },
{ -1095, 10, -3 },
{ -95, 10, -3 },
{ 405, 10, -3 },
{ 1405, 10, -3 },
{ 1905, 10, -3 },
{ 2905, 10, -3 },
{ 4405, 10, -3 },
{ -3405, 10, -3 },
{ -3215, 10, -3 },
{ -3215, 10, -3 },
{ -975, 10, -3 },
{ -975, 10, -3 },
{ -9873, 10, -4 },
{ -16776, 10, -4 },
{ -4405, 10, -3 },
{ -2785, 10, -3 },
{ -2785, 10, -3 },
{ 5127, 10, -4 },
{ -1776, 10, -4 },
{ 12973, 10, -4 },
{ 19876, 10, -4 },
{ 20127, 10, -4 },
{ 13224, 10, -4 },
{ 215, 10, -3 },
{ 27973, 10, -4 },
{ 34876, 10, -4 },
{ 4405, 10, -3 },
{ 5025, 10, -3 },
{ 4405, 10, -3 }
},
style {
annotation {
wavy,
crossed,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-up
},
aid1 {
2,
14,
15,
16,
17,
18,
19
},
aid2 {
26,
21,
5,
6,
7,
20,
1
}
}
}
}
}
},
charge -1,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 579, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 13
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 4
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 9
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371E0723C006000000000000000000000000000000000002400
00000000000000000000001E04040800000814A5C00282000010060A2000002000704000000000
10000000300000011002200000024000050000230001C060040000000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[[5-methylsulfinyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-
(hydroxymethyl)tetrahydropyran-2-yl]sulfanyl-pentylidene]amino] sulfate"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[[5-methylsulfinyl-1-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6
-(hydroxymethyl)-2-oxanyl]thio]pentylidene]amino] sulfate"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[[5-methylsulfinyl-1-[(2S,3R,4S,5S
,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpentyliden
e]amino] sulfate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[[5-methylsulfinyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-
(hydroxymethyl)oxan-2-yl]sulfanylpentylidene]amino] sulfate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[[1-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidany
l)oxan-2-yl]sulfanyl-5-methylsulfinyl-pentylidene]amino] sulfate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[[5-methylsulfinyl-1-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6
-methylol-tetrahydropyran-2-yl]thio]pentylidene]amino] sulfate"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C12H23NO10S3/c1-25(18)5-3-2-4-8(13-23-26(19,20)21
)24-12-11(17)10(16)9(15)7(6-14)22-12/h7,9-12,14-17H,2-6H2,1H3,(H,19,20,21)/p-1
/t7-,9-,10+,11-,12+,25?/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "GMMLNKINDDUDCF-SISVVIKZSA-M"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { -21, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "436.04058442"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C12H22NO10S3-"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "436.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CS(=O)CCCCC(=NOS(=O)(=O)[O-])SC1C(C(C(C(O1)CO)O)O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CS(=O)CCCCC(=NOS(=O)(=O)[O-])S[C@H]1[C@@H]([C@H]([C@@H]([C
@H](O1)CO)O)O)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 239, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "436.04058442"
}
},
count {
heavy-atom 26,
atom-chiral 6,
atom-chiral-def 5,
atom-chiral-undef 1,
bond-chiral 1,
bond-chiral-def 0,
bond-chiral-undef 1,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}