PC-Compounds ::= {
{
id {
id cid 69943541
},
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
},
element {
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,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
15,
15,
16,
16,
16,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22
},
aid2 {
8,
11,
9,
37,
10,
40,
14,
45,
17,
7,
17,
32,
8,
9,
23,
12,
24,
10,
25,
11,
26,
14,
27,
13,
28,
29,
15,
30,
31,
33,
34,
16,
35,
36,
18,
38,
39,
20,
19,
41,
42,
21,
43,
44,
46,
47,
48,
22,
49,
50,
51,
52,
53
},
order {
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
}
},
stereo {
tetrahedral {
center 7,
above 6,
top 8,
bottom 9,
below 23,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 1,
top 7,
bottom 12,
below 24,
parity any,
type tetrahedral
},
tetrahedral {
center 9,
above 2,
top 10,
bottom 7,
below 25,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 3,
top 11,
bottom 9,
below 26,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 1,
top 10,
bottom 14,
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
},
conformers {
{
x {
{ 5135, 10, -3 },
{ 25369, 10, -4 },
{ 25369, 10, -4 },
{ 5135, 10, -3 },
{ 6001, 10, -3 },
{ 4269, 10, -3 },
{ 4269, 10, -3 },
{ 5135, 10, -3 },
{ 3403, 10, -3 },
{ 3403, 10, -3 },
{ 4269, 10, -3 },
{ 6001, 10, -3 },
{ 68671, 10, -4 },
{ 4269, 10, -3 },
{ 77331, 10, -4 },
{ 85991, 10, -4 },
{ 5135, 10, -3 },
{ 94651, 10, -4 },
{ 103312, 10, -4 },
{ 5135, 10, -3 },
{ 111972, 10, -4 },
{ 120632, 10, -4 },
{ 48059, 10, -4 },
{ 5672, 10, -3 },
{ 3403, 10, -3 },
{ 2866, 10, -3 },
{ 48059, 10, -4 },
{ 63996, 10, -4 },
{ 56025, 10, -4 },
{ 64685, 10, -4 },
{ 72656, 10, -4 },
{ 3732, 10, -3 },
{ 36584, 10, -4 },
{ 40569, 10, -4 },
{ 81316, 10, -4 },
{ 73346, 10, -4 },
{ 2, 10, 0 },
{ 82006, 10, -4 },
{ 89976, 10, -4 },
{ 25369, 10, -4 },
{ 98637, 10, -4 },
{ 90666, 10, -4 },
{ 99326, 10, -4 },
{ 107297, 10, -4 },
{ 5135, 10, -3 },
{ 5755, 10, -3 },
{ 5135, 10, -3 },
{ 4515, 10, -3 },
{ 115957, 10, -4 },
{ 107987, 10, -4 },
{ 117532, 10, -4 },
{ 126002, 10, -4 },
{ 123732, 10, -4 }
},
y {
{ -69, 10, -2 },
{ 81, 10, -2 },
{ -119, 10, -2 },
{ -269, 10, -2 },
{ 181, 10, -2 },
{ 181, 10, -2 },
{ 81, 10, -2 },
{ 31, 10, -2 },
{ 31, 10, -2 },
{ -69, 10, -2 },
{ -119, 10, -2 },
{ 81, 10, -2 },
{ 31, 10, -2 },
{ -219, 10, -2 },
{ 81, 10, -2 },
{ 31, 10, -2 },
{ 231, 10, -2 },
{ 81, 10, -2 },
{ 31, 10, -2 },
{ 331, 10, -2 },
{ 81, 10, -2 },
{ 31, 10, -2 },
{ 112, 10, -2 },
{ -0, 10, 0 },
{ 93, 10, -2 },
{ -38, 10, -2 },
{ -15, 10, -1 },
{ 1285, 10, -3 },
{ 1285, 10, -3 },
{ -1649, 10, -4 },
{ -1649, 10, -4 },
{ 212, 10, -2 },
{ -20823, 10, -4 },
{ -27726, 10, -4 },
{ 1285, 10, -3 },
{ 1285, 10, -3 },
{ 5, 10, -1 },
{ -1649, 10, -4 },
{ -1649, 10, -4 },
{ -181, 10, -2 },
{ 1285, 10, -3 },
{ 1285, 10, -3 },
{ -1649, 10, -4 },
{ -1649, 10, -4 },
{ -331, 10, -2 },
{ 331, 10, -2 },
{ 393, 10, -2 },
{ 331, 10, -2 },
{ 1285, 10, -3 },
{ 1285, 10, -3 },
{ -2269, 10, -4 },
{ 0, 10, 0 },
{ 8469, 10, -4 }
},
style {
annotation {
wedge-up,
wavy,
wedge-down,
wedge-down,
wedge-down
},
aid1 {
7,
8,
9,
10,
11
},
aid2 {
6,
12,
2,
3,
14
}
}
}
}
}
},
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 { 326, 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 5
},
{
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 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
00000000000000000000001E0010080000083CE18006020002C006000800011010000000000000
00000080080000031002008000074000071600930001F0D0A30000000000000000000000000000
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-[(3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-octyl-t
etrahydropyran-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-[(3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-octyl-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-[(3R,4R,5R,6R)-4,5-di
hydroxy-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-[(3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-octylox
an-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-[(3R,4R,5R,6R)-6-(hydroxymethyl)-2-octyl-4,5-bis(oxidany
l)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-[(3R,4R,5R,6R)-4,5-dihydroxy-6-methylol-2-octyl-tetrahyd
ropyran-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/C16H31NO5/c1-3-4-5-6-7-8-9-12-14(17-11(2)19)16(21
)15(20)13(10-18)22-12/h12-16,18,20-21H,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 "BZMWWYGQKVIOJL-WGXCOWCCSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 2, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "317.22022309"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C16H31NO5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "317.42"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCCCCCCCC1C(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 "CCCCCCCCC1[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 { 99, 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 "317.22022309"
}
},
count {
heavy-atom 22,
atom-chiral 5,
atom-chiral-def 4,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}