PC-Compounds ::= {
{
id {
id cid 69269997
},
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
},
element {
o,
o,
o,
o,
o,
o,
n,
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
}
},
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,
18,
18,
18,
19,
19,
19,
20,
20,
20
},
aid2 {
8,
12,
8,
32,
10,
35,
11,
36,
15,
39,
17,
9,
17,
29,
9,
13,
10,
21,
11,
22,
12,
23,
15,
24,
14,
25,
26,
16,
27,
28,
30,
31,
18,
33,
34,
19,
20,
37,
38,
40,
41,
42,
43,
44,
45
},
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
}
},
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 21,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 3,
top 11,
bottom 9,
below 22,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 4,
top 10,
bottom 12,
below 23,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 1,
top 11,
bottom 15,
below 24,
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
},
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 },
{ 2866, 10, -3 },
{ 54641, 10, -4 },
{ 2, 10, 0 },
{ 49641, 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 },
{ 65841, 10, -4 },
{ 44892, 10, -4 },
{ 44892, 10, -4 },
{ 3732, 10, -3 },
{ 6001, 10, -3 },
{ 5939, 10, -3 },
{ 5939, 10, -3 },
{ 85991, 10, -4 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 },
{ 44272, 10, -4 },
{ 46541, 10, -4 },
{ 5501, 10, -3 }
},
y {
{ 10101, 10, -4 },
{ -356, 10, -3 },
{ 25101, 10, -4 },
{ 35101, 10, -4 },
{ 20101, 10, -4 },
{ 20101, 10, -4 },
{ 5101, 10, -4 },
{ 5101, 10, -4 },
{ 10101, 10, -4 },
{ 20101, 10, -4 },
{ 25101, 10, -4 },
{ 20101, 10, -4 },
{ -356, 10, -3 },
{ -1222, 10, -3 },
{ 25101, 10, -4 },
{ -2088, 10, -3 },
{ 10101, 10, -4 },
{ -2954, 10, -3 },
{ 5101, 10, -4 },
{ -38201, 10, -4 },
{ 3901, 10, -4 },
{ 26301, 10, -4 },
{ 28201, 10, -4 },
{ 17001, 10, -4 },
{ 426, 10, -4 },
{ -7545, 10, -4 },
{ -16205, 10, -4 },
{ -8235, 10, -4 },
{ -1099, 10, -4 },
{ 2985, 10, -3 },
{ 2985, 10, -3 },
{ -356, 10, -3 },
{ -16895, 10, -4 },
{ -24865, 10, -4 },
{ 31301, 10, -4 },
{ 38201, 10, -4 },
{ -33526, 10, -4 },
{ -25555, 10, -4 },
{ 23201, 10, -4 },
{ 1047, 10, -3 },
{ 2001, 10, -4 },
{ -269, 10, -4 },
{ -35101, 10, -4 },
{ -4357, 10, -3 },
{ -41301, 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 { 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 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 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 '00000371E07238000000000000000000000000000000000000002400
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-p
entyl-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-p
entyl-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-pentyloxan-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-p
entyloxan-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)-2,4,5-tris(oxidanyl)
-2-pentyl-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-amyl-2,4,5-trihydroxy-6-methylol-tet
rahydropyran-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/C13H25NO6/c1-3-4-5-6-13(19)12(14-8(2)16)11(18)10(
17)9(7-15)20-13/h9-12,15,17-19H,3-7H2,1-2H3,(H,14,16)/t9-,10-,11+,12-,13-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "GWGQAKGRNBKDDJ-UJPOAAIJSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { -4, 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 "291.16818752"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C13H25NO6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "291.34"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCCCCC1(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 "CCCCC[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 "291.16818752"
}
},
count {
heavy-atom 20,
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
}
}
}