PC-Compounds ::= {
{
id {
id cid 70173003
},
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,
58,
59,
60,
61,
62,
63,
64,
65,
66
},
element {
o,
o,
o,
o,
o,
o,
n,
c,
c,
c,
c,
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,
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,
8,
9,
9,
10,
10,
11,
11,
12,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
27
},
aid2 {
11,
12,
12,
14,
9,
40,
10,
41,
13,
56,
20,
8,
20,
35,
9,
12,
28,
10,
29,
11,
30,
13,
31,
32,
33,
34,
15,
36,
37,
16,
38,
39,
17,
42,
43,
18,
44,
45,
19,
46,
47,
21,
48,
49,
25,
22,
50,
51,
23,
52,
53,
24,
54,
55,
26,
57,
58,
59,
60,
61,
27,
62,
63,
64,
65,
66
},
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 7,
top 9,
bottom 12,
below 28,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 3,
top 10,
bottom 8,
below 29,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 4,
top 9,
bottom 11,
below 30,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 1,
top 10,
bottom 13,
below 31,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 1,
top 8,
bottom 2,
below 32,
parity counterclockwise,
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,
58,
59,
60,
61,
62,
63,
64,
65,
66
},
conformers {
{
x {
{ 4269, 10, -3 },
{ 6001, 10, -3 },
{ 4269, 10, -3 },
{ 25369, 10, -4 },
{ 25369, 10, -4 },
{ 68671, 10, -4 },
{ 6001, 10, -3 },
{ 5135, 10, -3 },
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 3403, 10, -3 },
{ 5135, 10, -3 },
{ 25369, 10, -4 },
{ 6001, 10, -3 },
{ 68671, 10, -4 },
{ 68671, 10, -4 },
{ 77331, 10, -4 },
{ 77331, 10, -4 },
{ 85991, 10, -4 },
{ 68671, 10, -4 },
{ 85991, 10, -4 },
{ 94651, 10, -4 },
{ 94651, 10, -4 },
{ 103312, 10, -4 },
{ 77331, 10, -4 },
{ 103312, 10, -4 },
{ 111972, 10, -4 },
{ 5672, 10, -3 },
{ 48059, 10, -4 },
{ 3403, 10, -3 },
{ 3403, 10, -3 },
{ 5135, 10, -3 },
{ 19264, 10, -4 },
{ 23249, 10, -4 },
{ 6001, 10, -3 },
{ 5789, 10, -3 },
{ 53905, 10, -4 },
{ 70791, 10, -4 },
{ 74776, 10, -4 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 6655, 10, -3 },
{ 62565, 10, -4 },
{ 79451, 10, -4 },
{ 83437, 10, -4 },
{ 7521, 10, -3 },
{ 71225, 10, -4 },
{ 88112, 10, -4 },
{ 92097, 10, -4 },
{ 83871, 10, -4 },
{ 79885, 10, -4 },
{ 96772, 10, -4 },
{ 100757, 10, -4 },
{ 92531, 10, -4 },
{ 88546, 10, -4 },
{ 2, 10, 0 },
{ 105432, 10, -4 },
{ 109417, 10, -4 },
{ 74231, 10, -4 },
{ 827, 10, -2 },
{ 80431, 10, -4 },
{ 101191, 10, -4 },
{ 97206, 10, -4 },
{ 115072, 10, -4 },
{ 117341, 10, -4 },
{ 108872, 10, -4 }
},
y {
{ -2845, 10, -3 },
{ -2845, 10, -3 },
{ -5845, 10, -3 },
{ -4845, 10, -3 },
{ -1845, 10, -3 },
{ -3345, 10, -3 },
{ -4845, 10, -3 },
{ -4345, 10, -3 },
{ -4845, 10, -3 },
{ -4345, 10, -3 },
{ -3345, 10, -3 },
{ -3345, 10, -3 },
{ -2845, 10, -3 },
{ -1845, 10, -3 },
{ -1345, 10, -3 },
{ -345, 10, -3 },
{ 155, 10, -3 },
{ 1155, 10, -3 },
{ 1655, 10, -3 },
{ -4345, 10, -3 },
{ 2655, 10, -3 },
{ 3155, 10, -3 },
{ 4155, 10, -3 },
{ 4655, 10, -3 },
{ -4845, 10, -3 },
{ 5655, 10, -3 },
{ 6155, 10, -3 },
{ -4035, 10, -3 },
{ -5155, 10, -3 },
{ -4965, 10, -3 },
{ -2725, 10, -3 },
{ -2725, 10, -3 },
{ -27373, 10, -4 },
{ -34276, 10, -4 },
{ -5465, 10, -3 },
{ -12624, 10, -4 },
{ -19527, 10, -4 },
{ -19276, 10, -4 },
{ -12373, 10, -4 },
{ -6155, 10, -3 },
{ -4535, 10, -3 },
{ 2376, 10, -4 },
{ -4527, 10, -4 },
{ -4276, 10, -4 },
{ 2627, 10, -4 },
{ 17376, 10, -4 },
{ 10473, 10, -4 },
{ 10724, 10, -4 },
{ 17627, 10, -4 },
{ 32376, 10, -4 },
{ 25473, 10, -4 },
{ 25724, 10, -4 },
{ 32627, 10, -4 },
{ 47376, 10, -4 },
{ 40473, 10, -4 },
{ -1535, 10, -3 },
{ 40724, 10, -4 },
{ 47627, 10, -4 },
{ -53819, 10, -4 },
{ -5155, 10, -3 },
{ -43081, 10, -4 },
{ 62376, 10, -4 },
{ 55473, 10, -4 },
{ 56181, 10, -4 },
{ 6465, 10, -3 },
{ 66919, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-down
},
aid1 {
8,
9,
10,
11,
12
},
aid2 {
7,
3,
4,
13,
2
}
}
}
}
}
},
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 { 395, 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 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 14
},
{
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 '00000371F07A38000000000000000000000000000000000000002400
00000000000000000000001E0010080000083CF18007020802C006000800011010000000000000
00000080080000131002008000274000071600970001F0F0AF0000000000000000000000000000
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-[(2S,3S,4R,5S,6R)-2-dodecoxy-4,5-dihydroxy-6-(hydroxymet
hyl)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-[(2S,3S,4R,5S,6R)-2-dodecoxy-4,5-dihydroxy-6-(hydroxymet
hyl)-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-[(2S,3S,4R,5S,6R)-2-dodecoxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-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-[(2S,3S,4R,5S,6R)-2-dodecoxy-4,5-dihydroxy-6-(hydroxymet
hyl)oxan-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-[(2S,3S,4R,5S,6R)-2-dodecoxy-6-(hydroxymethyl)-4,5-bis(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-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-2-lauryloxy-6-methylol-t
etrahydropyran-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/C20H39NO6/c1-3-4-5-6-7-8-9-10-11-12-13-26-20-17(2
1-15(2)23)19(25)18(24)16(14-22)27-20/h16-20,22,24-25H,3-14H2,1-2H3,(H,21,23)/t
16-,17+,18-,19-,20+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "YNPQAQWLYWACJR-IVDHNXQLSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 35, 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 "389.27773796"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C20H39NO6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "389.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCCCCCCCCCCCOC1C(C(C(C(O1)CO)O)O)NC(=O)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCCCCCCCCCCCO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(
=O)C"
},
{
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 { 108, 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 "389.27773796"
}
},
count {
heavy-atom 27,
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
}
}
}