PC-Compounds ::= {
{
id {
id cid 46780032
},
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,
54,
55
},
element {
s,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
n,
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,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
11,
11,
12,
13,
16,
16,
16,
17,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
25,
25,
26,
26,
27,
27,
28,
28,
29,
30,
30,
30
},
aid2 {
10,
13,
14,
15,
17,
21,
19,
24,
21,
26,
18,
46,
22,
47,
23,
48,
24,
49,
25,
50,
27,
28,
51,
29,
55,
20,
29,
43,
18,
19,
31,
20,
32,
27,
33,
24,
34,
22,
35,
23,
36,
25,
37,
38,
26,
39,
28,
40,
41,
42,
44,
45,
30,
52,
53,
54
},
order {
single,
single,
double,
double,
single,
single,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 17,
above 2,
top 18,
bottom 19,
below 31,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 5,
top 17,
bottom 20,
below 32,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 3,
top 17,
bottom 27,
below 33,
parity any,
type tetrahedral
},
tetrahedral {
center 20,
above 16,
top 18,
bottom 24,
below 34,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 2,
top 22,
bottom 4,
below 35,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 6,
top 23,
bottom 21,
below 36,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 7,
top 25,
bottom 22,
below 37,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 3,
top 8,
bottom 20,
below 38,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 9,
top 26,
bottom 23,
below 39,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 4,
top 25,
bottom 28,
below 40,
parity any,
type tetrahedral
}
},
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,
54,
55
},
conformers {
{
x {
{ 4269, 10, -3 },
{ 68671, 10, -4 },
{ 6001, 10, -3 },
{ 5135, 10, -3 },
{ 85991, 10, -4 },
{ 68671, 10, -4 },
{ 5135, 10, -3 },
{ 68671, 10, -4 },
{ 3403, 10, -3 },
{ 4269, 10, -3 },
{ 25369, 10, -4 },
{ 77331, 10, -4 },
{ 4269, 10, -3 },
{ 3269, 10, -3 },
{ 5269, 10, -3 },
{ 85991, 10, -4 },
{ 68671, 10, -4 },
{ 77331, 10, -4 },
{ 6001, 10, -3 },
{ 77331, 10, -4 },
{ 6001, 10, -3 },
{ 6001, 10, -3 },
{ 5135, 10, -3 },
{ 68671, 10, -4 },
{ 4269, 10, -3 },
{ 4269, 10, -3 },
{ 5135, 10, -3 },
{ 3403, 10, -3 },
{ 85991, 10, -4 },
{ 94651, 10, -4 },
{ 7404, 10, -3 },
{ 827, 10, -2 },
{ 54641, 10, -4 },
{ 77331, 10, -4 },
{ 6001, 10, -3 },
{ 6001, 10, -3 },
{ 45981, 10, -4 },
{ 7404, 10, -3 },
{ 4269, 10, -3 },
{ 4269, 10, -3 },
{ 47365, 10, -4 },
{ 55335, 10, -4 },
{ 9136, 10, -3 },
{ 38015, 10, -4 },
{ 30044, 10, -4 },
{ 85991, 10, -4 },
{ 68671, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 3403, 10, -3 },
{ 2, 10, 0 },
{ 97751, 10, -4 },
{ 100021, 10, -4 },
{ 91551, 10, -4 },
{ 3732, 10, -3 }
},
y {
{ 1905, 10, -3 },
{ -595, 10, -3 },
{ 1905, 10, -3 },
{ -595, 10, -3 },
{ 405, 10, -3 },
{ -2595, 10, -3 },
{ -3595, 10, -3 },
{ 3405, 10, -3 },
{ -2595, 10, -3 },
{ 905, 10, -3 },
{ -1095, 10, -3 },
{ 3905, 10, -3 },
{ 2905, 10, -3 },
{ 1905, 10, -3 },
{ 1905, 10, -3 },
{ 2405, 10, -3 },
{ 405, 10, -3 },
{ 905, 10, -3 },
{ 905, 10, -3 },
{ 1905, 10, -3 },
{ -1095, 10, -3 },
{ -2095, 10, -3 },
{ -2595, 10, -3 },
{ 2405, 10, -3 },
{ -2095, 10, -3 },
{ -1095, 10, -3 },
{ 405, 10, -3 },
{ -595, 10, -3 },
{ 3405, 10, -3 },
{ 3905, 10, -3 },
{ 95, 10, -3 },
{ 1215, 10, -3 },
{ 1215, 10, -3 },
{ 2525, 10, -3 },
{ -475, 10, -3 },
{ -2715, 10, -3 },
{ -2905, 10, -3 },
{ 2715, 10, -3 },
{ -2715, 10, -3 },
{ -475, 10, -3 },
{ -699, 10, -4 },
{ -699, 10, -4 },
{ 2095, 10, -3 },
{ -1201, 10, -4 },
{ -1201, 10, -4 },
{ -215, 10, -3 },
{ -3215, 10, -3 },
{ -3905, 10, -3 },
{ 3715, 10, -3 },
{ -3215, 10, -3 },
{ -785, 10, -3 },
{ 33681, 10, -4 },
{ 4215, 10, -3 },
{ 44419, 10, -4 },
{ 3215, 10, -3 }
},
style {
annotation {
wedge-down,
wedge-up,
wavy,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wavy
},
aid1 {
17,
18,
19,
20,
21,
22,
23,
24,
25,
26
},
aid2 {
2,
5,
27,
16,
2,
6,
7,
8,
9,
28
}
}
}
}
}
},
charge 0,
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 { 685, 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 14
},
{
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 8
},
{
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 7
},
{
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 '00000371E0723C004000000000000000000000000000000000002448
00000000000000000000001E0010080000083CF18007020802C006800800011010300000000000
00000080080000131002008000274000071600970001F0700F0000000000000000000000000000
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 "[(3S,4R,5S,6R)-5-acetamido-4,6-dihydroxy-3-[(2S,3S,4S,5R)-
3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-y
l]methyl hydrogen 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 "sulfuric acid
[(3S,4R,5S,6R)-5-acetamido-4,6-dihydroxy-3-[[(2S,3S,4S,5R)-3,4,5-trihydroxy-6
-(hydroxymethyl)-2-oxanyl]oxy]-2-oxanyl]methyl ester"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[(3S,4R,5S,6R)-5-acetamido-4,6
-dihydroxy-3-[(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(hy
droxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl hydrogen sulfate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[(3S,4R,5S,6R)-5-acetamido-4,6-dihydroxy-3-[(2S,3S,4S,5R)-
3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl hydrogen
sulfate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[(3S,4R,5S,6R)-5-acetamido-3-[(2S,3S,4S,5R)-6-(hydroxymeth
yl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4,6-bis(oxidanyl)oxan-2-yl]methyl
hydrogen sulfate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "sulfuric acid
[(3S,4R,5S,6R)-5-acetamido-4,6-dihydroxy-3-[(2S,3S,4S,5R)-3,4,5-trihydroxy-6-
methylol-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]methyl ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C14H25NO14S/c1-4(17)15-7-9(19)12(6(27-13(7)22)3-2
6-30(23,24)25)29-14-11(21)10(20)8(18)5(2-16)28-14/h5-14,16,18-22H,2-3H2,1H3,(H
,15,17)(H,23,24,25)/t5?,6?,7-,8-,9+,10-,11-,12+,13+,14-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "NTMMYALXQBBJDF-NBVJKCIVSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { -51, 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 "463.09957564"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C14H25NO14S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "463.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC(=O)NC1C(C(C(OC1O)COS(=O)(=O)O)OC2C(C(C(C(O2)CO)O)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 "CC(=O)N[C@H]1[C@H]([C@@H](C(O[C@H]1O)COS(=O)(=O)O)O[C@H]2[
C@H]([C@H]([C@H](C(O2)CO)O)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 { 25, 10, 1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "463.09957564"
}
},
count {
heavy-atom 30,
atom-chiral 10,
atom-chiral-def 8,
atom-chiral-undef 2,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}