PC-Compounds ::= {
{
id {
id cid 70252502
},
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
},
element {
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,
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,
11,
11,
11,
12,
12,
12,
13,
14,
14,
15,
15,
16,
16,
17,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
21,
22,
22,
23,
23,
24,
25,
25,
25
},
aid2 {
13,
16,
13,
17,
12,
42,
14,
43,
15,
44,
18,
46,
19,
47,
22,
48,
23,
49,
24,
20,
24,
45,
13,
14,
26,
27,
15,
28,
16,
29,
21,
30,
18,
19,
31,
20,
32,
22,
33,
23,
34,
35,
36,
37,
38,
39,
40,
41,
25,
50,
51,
52
},
order {
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
}
},
stereo {
tetrahedral {
center 12,
above 3,
top 14,
bottom 13,
below 26,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 1,
top 12,
bottom 2,
below 27,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 4,
top 12,
bottom 15,
below 28,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 5,
top 14,
bottom 16,
below 29,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 1,
top 21,
bottom 15,
below 30,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 2,
top 19,
bottom 18,
below 31,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 6,
top 17,
bottom 20,
below 32,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 7,
top 17,
bottom 22,
below 33,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 11,
top 23,
bottom 18,
below 34,
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
},
conformers {
{
x {
{ 4269, 10, -3 },
{ 6001, 10, -3 },
{ 6001, 10, -3 },
{ 4269, 10, -3 },
{ 25369, 10, -4 },
{ 77331, 10, -4 },
{ 4269, 10, -3 },
{ 4269, 10, -3 },
{ 6001, 10, -3 },
{ 68671, 10, -4 },
{ 77331, 10, -4 },
{ 5135, 10, -3 },
{ 5135, 10, -3 },
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 3403, 10, -3 },
{ 6001, 10, -3 },
{ 68671, 10, -4 },
{ 5135, 10, -3 },
{ 68671, 10, -4 },
{ 25369, 10, -4 },
{ 5135, 10, -3 },
{ 6001, 10, -3 },
{ 77331, 10, -4 },
{ 85991, 10, -4 },
{ 5135, 10, -3 },
{ 5135, 10, -3 },
{ 3732, 10, -3 },
{ 3403, 10, -3 },
{ 3403, 10, -3 },
{ 6538, 10, -3 },
{ 7404, 10, -3 },
{ 5135, 10, -3 },
{ 68671, 10, -4 },
{ 28469, 10, -4 },
{ 2, 10, 0 },
{ 22269, 10, -4 },
{ 57456, 10, -4 },
{ 53471, 10, -4 },
{ 53905, 10, -4 },
{ 5789, 10, -3 },
{ 6001, 10, -3 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 827, 10, -2 },
{ 827, 10, -2 },
{ 3732, 10, -3 },
{ 4269, 10, -3 },
{ 54641, 10, -4 },
{ 89091, 10, -4 },
{ 9136, 10, -3 },
{ 82891, 10, -4 }
},
y {
{ -595, 10, -3 },
{ -595, 10, -3 },
{ -2595, 10, -3 },
{ -3595, 10, -3 },
{ -2595, 10, -3 },
{ 405, 10, -3 },
{ 405, 10, -3 },
{ 2405, 10, -3 },
{ 3405, 10, -3 },
{ 3905, 10, -3 },
{ 2405, 10, -3 },
{ -2095, 10, -3 },
{ -1095, 10, -3 },
{ -2595, 10, -3 },
{ -2095, 10, -3 },
{ -1095, 10, -3 },
{ 405, 10, -3 },
{ 905, 10, -3 },
{ 905, 10, -3 },
{ 1905, 10, -3 },
{ -595, 10, -3 },
{ 1905, 10, -3 },
{ 2405, 10, -3 },
{ 3405, 10, -3 },
{ 3905, 10, -3 },
{ -2715, 10, -3 },
{ -475, 10, -3 },
{ -2905, 10, -3 },
{ -2715, 10, -3 },
{ -475, 10, -3 },
{ 95, 10, -3 },
{ 1215, 10, -3 },
{ 285, 10, -3 },
{ 2525, 10, -3 },
{ -581, 10, -4 },
{ -285, 10, -3 },
{ -11319, 10, -4 },
{ 17973, 10, -4 },
{ 24876, 10, -4 },
{ 25127, 10, -4 },
{ 18224, 10, -4 },
{ -3215, 10, -3 },
{ -3905, 10, -3 },
{ -2285, 10, -3 },
{ 2095, 10, -3 },
{ 715, 10, -3 },
{ 715, 10, -3 },
{ 3025, 10, -3 },
{ 3715, 10, -3 },
{ 33681, 10, -4 },
{ 4215, 10, -3 },
{ 44419, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-down
},
aid1 {
12,
13,
14,
15,
16,
17,
18,
19,
20
},
aid2 {
3,
2,
4,
5,
21,
2,
6,
7,
11
}
}
}
}
}
},
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 { 424, 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 10
},
{
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 8
},
{
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 8
},
{
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 '00000371E0723C000000000000000000000000000000000000002400
00000000000000000000001E0010080000083CF18007020802C006000800011010000000000000
00000080080000131002008000264000071600970001F0700F0000000000000000000000000000
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-[(1S,2R,3R,4R)-2,4,5-trihydroxy-1-(hydroxymethyl)-3-[(2R
,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-pentyl]acetam
ide"
},
{
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,3R,4R,5R)-1,3,5,6-tetrahydroxy-4-[[(2R,3S,4R,5S,6S)
-3,4,5-trihydroxy-6-methyl-2-oxanyl]oxy]hexan-2-yl]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,3R,4R,5R)-1,3,5,
6-tetrahydroxy-4-[(2R,3S,4R,5S,6S)-3,4,5-tr
ihydroxy-6-methyloxan-2-yl]oxyhexan-2-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,3R,4R,5R)-1,3,5,6-tetrahydroxy-4-[(2R,3S,4R,5S,6S)-
3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexan-2-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,3R,4R,5R)-4-[(2R,3S,4R,5S,6S)-6-methyl-3,4,5-tris(o
xidanyl)oxan-2-yl]oxy-1,3,5,6-tetrakis(oxidanyl)hexan-2-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-[(1S,2R,3R,4R)-2,4,5-trihydroxy-1-methylol-3-[(2R,3S,4R,
5S,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-pentyl]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/C14H27NO10/c1-5-9(20)11(22)12(23)14(24-5)25-13(8(
19)4-17)10(21)7(3-16)15-6(2)18/h5,7-14,16-17,19-23H,3-4H2,1-2H3,(H,15,18)/t5-,
7-,8+,9+,10+,11+,12-,13-,14+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "FZJMAUPLFWFCAF-OYUPQDBTSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { -47, 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 "369.16349606"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C14H27NO10"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "369.36"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC1C(C(C(C(O1)OC(C(CO)O)C(C(CO)NC(=O)C)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 "C[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)O[C@@H]([C@@H](CO)O)[C@
@H]([C@H](CO)NC(=O)C)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 { 189, 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 "369.16349606"
}
},
count {
heavy-atom 25,
atom-chiral 9,
atom-chiral-def 9,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}