PC-Compounds ::= {
{
id {
id cid 70680273
},
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,
56,
57
},
element {
p,
o,
o,
o,
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,
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,
h,
h
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
10,
10,
11,
12,
13,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26,
27,
27,
28,
28,
29,
30,
30,
30
},
aid2 {
9,
12,
13,
14,
17,
19,
19,
24,
23,
26,
20,
48,
21,
49,
22,
50,
26,
51,
27,
28,
52,
29,
56,
57,
18,
29,
41,
25,
46,
47,
21,
23,
31,
19,
20,
32,
33,
22,
34,
25,
35,
24,
36,
28,
37,
27,
38,
26,
39,
40,
42,
43,
44,
45,
30,
53,
54,
55
},
order {
single,
single,
single,
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,
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 21,
bottom 23,
below 31,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 15,
top 19,
bottom 20,
below 32,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 2,
top 18,
bottom 3,
below 33,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 5,
top 22,
bottom 18,
below 34,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 6,
top 17,
bottom 25,
below 35,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 7,
top 20,
bottom 24,
below 36,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 4,
top 17,
bottom 28,
below 37,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 3,
top 22,
bottom 27,
below 38,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 16,
top 26,
bottom 21,
below 39,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 4,
top 8,
bottom 25,
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,
56,
57
},
conformers {
{
x {
{ 3403, 10, -3 },
{ 85991, 10, -4 },
{ 68671, 10, -4 },
{ 77331, 10, -4 },
{ 68671, 10, -4 },
{ 103312, 10, -4 },
{ 5135, 10, -3 },
{ 85991, 10, -4 },
{ 4269, 10, -3 },
{ 6001, 10, -3 },
{ 77331, 10, -4 },
{ 25369, 10, -4 },
{ 2903, 10, -3 },
{ 3903, 10, -3 },
{ 85991, 10, -4 },
{ 103312, 10, -4 },
{ 85991, 10, -4 },
{ 77331, 10, -4 },
{ 77331, 10, -4 },
{ 68671, 10, -4 },
{ 94651, 10, -4 },
{ 6001, 10, -3 },
{ 77331, 10, -4 },
{ 6001, 10, -3 },
{ 94651, 10, -4 },
{ 85991, 10, -4 },
{ 5135, 10, -3 },
{ 68671, 10, -4 },
{ 85991, 10, -4 },
{ 94651, 10, -4 },
{ 80622, 10, -4 },
{ 77331, 10, -4 },
{ 827, 10, -2 },
{ 7404, 10, -3 },
{ 100021, 10, -4 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 6001, 10, -3 },
{ 94651, 10, -4 },
{ 80622, 10, -4 },
{ 9136, 10, -3 },
{ 55335, 10, -4 },
{ 47365, 10, -4 },
{ 64685, 10, -4 },
{ 72656, 10, -4 },
{ 103312, 10, -4 },
{ 108681, 10, -4 },
{ 63301, 10, -4 },
{ 108681, 10, -4 },
{ 5135, 10, -3 },
{ 80622, 10, -4 },
{ 6001, 10, -3 },
{ 91551, 10, -4 },
{ 100021, 10, -4 },
{ 97751, 10, -4 },
{ 2, 10, 0 },
{ 2283, 10, -3 }
},
y {
{ -405, 10, -3 },
{ -405, 10, -3 },
{ -405, 10, -3 },
{ 2095, 10, -3 },
{ -3405, 10, -3 },
{ 595, 10, -3 },
{ -2405, 10, -3 },
{ 3595, 10, -3 },
{ -905, 10, -3 },
{ 1095, 10, -3 },
{ -3905, 10, -3 },
{ 95, 10, -3 },
{ -1271, 10, -3 },
{ 461, 10, -3 },
{ -2405, 10, -3 },
{ 2595, 10, -3 },
{ 595, 10, -3 },
{ -1905, 10, -3 },
{ -905, 10, -3 },
{ -2405, 10, -3 },
{ 1095, 10, -3 },
{ -1905, 10, -3 },
{ 1095, 10, -3 },
{ -905, 10, -3 },
{ 2095, 10, -3 },
{ 2595, 10, -3 },
{ -405, 10, -3 },
{ 595, 10, -3 },
{ -3405, 10, -3 },
{ -3905, 10, -3 },
{ 285, 10, -3 },
{ -2525, 10, -3 },
{ -1215, 10, -3 },
{ -2715, 10, -3 },
{ 1405, 10, -3 },
{ -1595, 10, -3 },
{ 1405, 10, -3 },
{ -285, 10, -3 },
{ 2715, 10, -3 },
{ 2905, 10, -3 },
{ -2095, 10, -3 },
{ 699, 10, -4 },
{ 699, 10, -4 },
{ 1201, 10, -4 },
{ 1201, 10, -4 },
{ 3215, 10, -3 },
{ 2285, 10, -3 },
{ -3715, 10, -3 },
{ 905, 10, -3 },
{ -3025, 10, -3 },
{ 3905, 10, -3 },
{ 1715, 10, -3 },
{ -44419, 10, -4 },
{ -4215, 10, -3 },
{ -33681, 10, -4 },
{ -215, 10, -3 },
{ -1271, 10, -3 }
},
style {
annotation {
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wavy
},
aid1 {
17,
18,
19,
20,
21,
22,
23,
24,
25,
26
},
aid2 {
2,
15,
2,
5,
6,
7,
28,
27,
16,
8
}
}
}
}
}
},
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 { 635, 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 9
},
{
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 '00000371E0733C020000000000000000000000000000000000002448
00000000000000000000001E0010082000083CF18007020802C007100840011010800000000000
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 "[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R)-5-amino-4,6
-dihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-3,4-dihydroxy-tetrahydrop
yran-2-yl]methyl dihydrogen phosphate"
},
{
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 "[(2R,3S,4R,5R,6S)-5-acetamido-6-[[(2R,3S,4R,5R)-5-amino-4,
6-dihydroxy-2-(hydroxymethyl)-3-oxanyl]oxy]-3,4-dihydroxy-2-oxanyl]methyl
dihydrogen phosphate"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[(2R,3S,4R,5R,6S)-5-ace
tamido-6-[(2R,3S,4R,5R)-5-amino-4,6-dihydroxy-2-(h
ydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl dihydrogen phosphate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R)-5-amino-4,6
-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl
dihydrogen phosphate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R)-5-azanyl-2-
(hydroxymethyl)-4,6-bis(oxidanyl)oxan-3-yl]oxy-3,4-bis(oxidanyl)oxan-2-yl]meth
yl dihydrogen phosphate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R)-5-amino-4,6
-dihydroxy-2-methylol-tetrahydropyran-3-yl]oxy-3,4-dihydroxy-tetrahydropyran-2
-yl]methyl dihydrogen phosphate"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C14H27N2O13P/c1-4(18)16-8-11(21)9(19)6(3-26-30(23
,24)25)28-14(8)29-12-5(2-17)27-13(22)7(15)10(12)20/h5-14,17,19-22H,2-3,15H2,1H
3,(H,16,18)(H2,23,24,25)/t5-,6-,7-,8-,9-,10-,11-,12-,13?,14+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "YSOAJKLNVFWXBW-UEVOBBHASA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { -89, 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 "462.12507592"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C14H27N2O13P"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "462.34"
},
{
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(OC1OC2C(OC(C(C2O)N)O)CO)COP(=O)(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@H](O[C@H]1O[C@@H]2[C@H](OC([
C@@H]([C@H]2O)N)O)CO)COP(=O)(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 { 251, 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 "462.12507592"
}
},
count {
heavy-atom 30,
atom-chiral 10,
atom-chiral-def 9,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}