PC-Compounds ::= {
{
id {
id cid 69272114
},
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,
n,
c,
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,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
7,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
16,
16,
17,
17,
17,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23
},
aid2 {
8,
12,
8,
37,
10,
38,
11,
41,
15,
46,
18,
9,
18,
32,
9,
13,
10,
24,
11,
25,
12,
26,
15,
27,
14,
28,
29,
16,
30,
31,
33,
34,
17,
35,
36,
19,
39,
40,
21,
20,
42,
43,
22,
44,
45,
47,
48,
49,
23,
50,
51,
52,
53,
54
},
order {
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,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 1,
top 2,
bottom 9,
below 13,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 7,
top 8,
bottom 10,
below 24,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 3,
top 11,
bottom 9,
below 25,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 4,
top 10,
bottom 12,
below 26,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 1,
top 11,
bottom 15,
below 27,
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 {
{ 63301, 10, -4 },
{ 59641, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 80622, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 49641, 10, -4 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 49641, 10, -4 },
{ 54641, 10, -4 },
{ 2866, 10, -3 },
{ 49641, 10, -4 },
{ 54641, 10, -4 },
{ 2, 10, 0 },
{ 49641, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 6001, 10, -3 },
{ 68671, 10, -4 },
{ 44892, 10, -4 },
{ 44892, 10, -4 },
{ 5939, 10, -3 },
{ 5939, 10, -3 },
{ 3732, 10, -3 },
{ 75947, 10, -4 },
{ 67976, 10, -4 },
{ 44892, 10, -4 },
{ 44892, 10, -4 },
{ 65841, 10, -4 },
{ 3732, 10, -3 },
{ 5939, 10, -3 },
{ 5939, 10, -3 },
{ 6001, 10, -3 },
{ 44892, 10, -4 },
{ 44892, 10, -4 },
{ 5939, 10, -3 },
{ 5939, 10, -3 },
{ 85991, 10, -4 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 },
{ 44892, 10, -4 },
{ 44892, 10, -4 },
{ 49272, 10, -4 },
{ 57741, 10, -4 },
{ 6001, 10, -3 }
},
y {
{ 23091, 10, -4 },
{ 9431, 10, -4 },
{ 38091, 10, -4 },
{ 48091, 10, -4 },
{ 33091, 10, -4 },
{ 33091, 10, -4 },
{ 18091, 10, -4 },
{ 18091, 10, -4 },
{ 23091, 10, -4 },
{ 33091, 10, -4 },
{ 38091, 10, -4 },
{ 33091, 10, -4 },
{ 9431, 10, -4 },
{ 771, 10, -4 },
{ 38091, 10, -4 },
{ -789, 10, -3 },
{ -1655, 10, -3 },
{ 23091, 10, -4 },
{ -2521, 10, -3 },
{ -3387, 10, -3 },
{ 18091, 10, -4 },
{ -42531, 10, -4 },
{ -51191, 10, -4 },
{ 16891, 10, -4 },
{ 39291, 10, -4 },
{ 41191, 10, -4 },
{ 29991, 10, -4 },
{ 13416, 10, -4 },
{ 5445, 10, -4 },
{ -3215, 10, -4 },
{ 4756, 10, -4 },
{ 11891, 10, -4 },
{ 4284, 10, -3 },
{ 4284, 10, -3 },
{ -3904, 10, -4 },
{ -11875, 10, -4 },
{ 9431, 10, -4 },
{ 44291, 10, -4 },
{ -20535, 10, -4 },
{ -12565, 10, -4 },
{ 51191, 10, -4 },
{ -21225, 10, -4 },
{ -29196, 10, -4 },
{ -37856, 10, -4 },
{ -29885, 10, -4 },
{ 36191, 10, -4 },
{ 2346, 10, -3 },
{ 14991, 10, -4 },
{ 12722, 10, -4 },
{ -38546, 10, -4 },
{ -46516, 10, -4 },
{ -54291, 10, -4 },
{ -5656, 10, -3 },
{ -48091, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-up
},
aid1 {
8,
9,
10,
11,
12
},
aid2 {
2,
7,
3,
4,
15
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.11.26"
},
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 { 367, 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 6
},
{
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 5
},
{
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 '00000371E07A38000000000000000000000000000000000000002400
00000000000000000000001E0010080000083CE18006020802C006000800011010000000000000
00000080080000131002008000074000071600970001F0F0A70000000000000000000000000000
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)-2,4,5-trihydroxy-6-(hydroxymethyl)-2-o
ctyl-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)-2,4,5-trihydroxy-6-(hydroxymethyl)-2-o
ctyl-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)-2,4,5-trihydroxy-6-(hydroxymethyl)-2-octyloxan-3-yl]acetamide"
},
{
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)-2,4,5-trihydroxy-6-(hydroxymethyl)-2-o
ctyloxan-3-yl]acetamide"
},
{
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)-2-octyl-2,4,5-tris(o
xidanyl)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)-2,4,5-trihydroxy-6-methylol-2-octyl-te
trahydropyran-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/C16H31NO6/c1-3-4-5-6-7-8-9-16(22)15(17-11(2)19)14
(21)13(20)12(10-18)23-16/h12-15,18,20-22H,3-10H2,1-2H3,(H,17,19)/t12-,13-,14+,
15-,16-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "OXVIBDRKYISUNT-IBEHDNSVSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 12, 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 "333.21513771"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C16H31NO6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "333.42"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCCCCCCCC1(C(C(C(C(O1)CO)O)O)NC(=O)C)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCCCCCCC[C@@]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(=O)C
)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 { 119, 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 "333.21513771"
}
},
count {
heavy-atom 23,
atom-chiral 5,
atom-chiral-def 5,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}