PC-Compounds ::= {
{
id {
id cid 71490546
},
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
},
element {
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,
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,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
26,
26,
26,
27,
27,
27
},
aid2 {
13,
17,
16,
19,
17,
22,
14,
43,
19,
26,
18,
44,
20,
45,
21,
46,
23,
47,
24,
51,
25,
15,
25,
40,
14,
16,
28,
15,
29,
19,
30,
23,
31,
18,
32,
20,
33,
34,
21,
35,
22,
36,
24,
37,
38,
39,
41,
42,
27,
48,
49,
50,
52,
53,
54
},
order {
single,
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,
single,
single
}
},
stereo {
tetrahedral {
center 13,
above 1,
top 14,
bottom 16,
below 28,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 4,
top 13,
bottom 15,
below 29,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 12,
top 19,
bottom 14,
below 30,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 2,
top 13,
bottom 23,
below 31,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 1,
top 18,
bottom 3,
below 32,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 6,
top 20,
bottom 17,
below 33,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 2,
top 5,
bottom 15,
below 34,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 7,
top 18,
bottom 21,
below 35,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 8,
top 22,
bottom 20,
below 36,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 3,
top 21,
bottom 24,
below 37,
parity clockwise,
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
},
conformers {
{
x {
{ 68671, 10, -4 },
{ 6001, 10, -3 },
{ 5135, 10, -3 },
{ 85991, 10, -4 },
{ 68671, 10, -4 },
{ 68671, 10, -4 },
{ 5135, 10, -3 },
{ 3403, 10, -3 },
{ 4269, 10, -3 },
{ 25369, 10, -4 },
{ 77331, 10, -4 },
{ 85991, 10, -4 },
{ 68671, 10, -4 },
{ 77331, 10, -4 },
{ 77331, 10, -4 },
{ 6001, 10, -3 },
{ 6001, 10, -3 },
{ 6001, 10, -3 },
{ 68671, 10, -4 },
{ 5135, 10, -3 },
{ 4269, 10, -3 },
{ 4269, 10, -3 },
{ 5135, 10, -3 },
{ 3403, 10, -3 },
{ 85991, 10, -4 },
{ 6001, 10, -3 },
{ 94651, 10, -4 },
{ 7404, 10, -3 },
{ 827, 10, -2 },
{ 77331, 10, -4 },
{ 54641, 10, -4 },
{ 6001, 10, -3 },
{ 6001, 10, -3 },
{ 7404, 10, -3 },
{ 45981, 10, -4 },
{ 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 },
{ 3403, 10, -3 },
{ 4269, 10, -3 },
{ 6311, 10, -3 },
{ 54641, 10, -4 },
{ 5691, 10, -3 },
{ 2, 10, 0 },
{ 97751, 10, -4 },
{ 100021, 10, -4 },
{ 91551, 10, -4 }
},
y {
{ -595, 10, -3 },
{ 1905, 10, -3 },
{ -595, 10, -3 },
{ 405, 10, -3 },
{ 3405, 10, -3 },
{ -2595, 10, -3 },
{ -3595, 10, -3 },
{ -2595, 10, -3 },
{ 905, 10, -3 },
{ -1095, 10, -3 },
{ 3905, 10, -3 },
{ 2405, 10, -3 },
{ 405, 10, -3 },
{ 905, 10, -3 },
{ 1905, 10, -3 },
{ 905, 10, -3 },
{ -1095, 10, -3 },
{ -2095, 10, -3 },
{ 2405, 10, -3 },
{ -2595, 10, -3 },
{ -2095, 10, -3 },
{ -1095, 10, -3 },
{ 405, 10, -3 },
{ -595, 10, -3 },
{ 3405, 10, -3 },
{ 3905, 10, -3 },
{ 3905, 10, -3 },
{ 95, 10, -3 },
{ 1215, 10, -3 },
{ 2525, 10, -3 },
{ 1215, 10, -3 },
{ -475, 10, -3 },
{ -2715, 10, -3 },
{ 2715, 10, -3 },
{ -2905, 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 },
{ -3215, 10, -3 },
{ 1525, 10, -3 },
{ 44419, 10, -4 },
{ 4215, 10, -3 },
{ 33681, 10, -4 },
{ -785, 10, -3 },
{ 33681, 10, -4 },
{ 4215, 10, -3 },
{ 44419, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-up
},
aid1 {
13,
14,
15,
16,
17,
18,
19,
20,
21,
22
},
aid2 {
1,
4,
12,
23,
1,
6,
5,
7,
8,
24
}
}
}
}
}
},
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 { 494, 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 11
},
{
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 7
},
{
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 6
},
{
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 '00000371E0723C000000000000000000000000000000000000002448
00000000000000000000001E0010080000083CF18007020802C006000800011010000000000000
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 "N-[(2R,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-2-methoxy-
5-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy
-tetrahydropyran-3-yl]acetamide"
},
{
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 "N-[(2R,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-2-methoxy-
5-[[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-3-oxanyl
]acetamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[(2R,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-2-methoxy-5-[(2S,3S,4R,5<
I>R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]ac
etamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[(2R,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-2-methoxy-
5-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]a
cetamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-5-[(2S,3S,4R,5R,6R)-
6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-2-methoxy-4-oxidanyl-oxan-
3-yl]ethanamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[(2R,3R,4R,5S,6R)-4-hydroxy-2-methoxy-6-methylol-5-[(2S,
3S,4R,5R,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-tetrahydropy
ran-3-yl]acetamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C15H27NO11/c1-5(19)16-8-10(21)13(7(4-18)26-14(8)2
4-2)27-15-12(23)11(22)9(20)6(3-17)25-15/h6-15,17-18,20-23H,3-4H2,1-2H3,(H,16,1
9)/t6-,7-,8-,9+,10-,11-,12+,13-,14-,15+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "PKPZITUQXLANSE-ZWYFXMEESA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { -42, 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 "397.15841068"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C15H27NO11"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "397.37"
},
{
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(OC1OC)CO)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@H](O[C@H]1OC)CO)O[C@H]2[C@H]
([C@@H]([C@H]([C@H](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 { 187, 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 "397.15841068"
}
},
count {
heavy-atom 27,
atom-chiral 10,
atom-chiral-def 10,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}