PC-Compounds ::= {
{
id {
id cid 71297234
},
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
},
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
}
},
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,
13,
14,
14,
15,
15,
16,
16,
16,
17,
18,
18,
19,
20,
20,
21,
21,
22,
22,
23,
23,
23,
24,
25,
25,
25
},
aid2 {
12,
19,
17,
21,
17,
22,
13,
42,
14,
43,
16,
44,
18,
45,
19,
46,
20,
47,
24,
15,
24,
38,
13,
21,
26,
14,
27,
15,
28,
19,
29,
17,
18,
30,
31,
20,
32,
33,
22,
34,
35,
36,
23,
37,
39,
40,
41,
25,
48,
49,
50
},
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
}
},
stereo {
tetrahedral {
center 12,
above 1,
top 13,
bottom 21,
below 26,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 4,
top 14,
bottom 12,
below 27,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 5,
top 13,
bottom 15,
below 28,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 11,
top 19,
bottom 14,
below 29,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 6,
top 18,
bottom 17,
below 30,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 2,
top 16,
bottom 3,
below 31,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 7,
top 16,
bottom 20,
below 32,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 1,
top 8,
bottom 15,
below 33,
parity any,
type tetrahedral
},
tetrahedral {
center 20,
above 9,
top 18,
bottom 22,
below 34,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 3,
top 23,
bottom 20,
below 37,
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
},
conformers {
{
x {
{ 68671, 10, -4 },
{ 6001, 10, -3 },
{ 4269, 10, -3 },
{ 77331, 10, -4 },
{ 94651, 10, -4 },
{ 6001, 10, -3 },
{ 4269, 10, -3 },
{ 77331, 10, -4 },
{ 25369, 10, -4 },
{ 85991, 10, -4 },
{ 94651, 10, -4 },
{ 68671, 10, -4 },
{ 77331, 10, -4 },
{ 85991, 10, -4 },
{ 85991, 10, -4 },
{ 5135, 10, -3 },
{ 5135, 10, -3 },
{ 4269, 10, -3 },
{ 77331, 10, -4 },
{ 3403, 10, -3 },
{ 6001, 10, -3 },
{ 3403, 10, -3 },
{ 25369, 10, -4 },
{ 94651, 10, -4 },
{ 103312, 10, -4 },
{ 63301, 10, -4 },
{ 827, 10, -2 },
{ 9136, 10, -3 },
{ 85991, 10, -4 },
{ 5135, 10, -3 },
{ 5135, 10, -3 },
{ 3732, 10, -3 },
{ 71962, 10, -4 },
{ 3403, 10, -3 },
{ 5789, 10, -3 },
{ 53905, 10, -4 },
{ 3403, 10, -3 },
{ 100021, 10, -4 },
{ 28469, 10, -4 },
{ 2, 10, 0 },
{ 22269, 10, -4 },
{ 827, 10, -2 },
{ 94651, 10, -4 },
{ 6538, 10, -3 },
{ 3732, 10, -3 },
{ 71962, 10, -4 },
{ 2, 10, 0 },
{ 106412, 10, -4 },
{ 108681, 10, -4 },
{ 100212, 10, -4 }
},
y {
{ 1905, 10, -3 },
{ -595, 10, -3 },
{ -595, 10, -3 },
{ -595, 10, -3 },
{ 405, 10, -3 },
{ -2595, 10, -3 },
{ -3595, 10, -3 },
{ 3405, 10, -3 },
{ -2595, 10, -3 },
{ 3905, 10, -3 },
{ 2405, 10, -3 },
{ 905, 10, -3 },
{ 405, 10, -3 },
{ 905, 10, -3 },
{ 1905, 10, -3 },
{ -2095, 10, -3 },
{ -1095, 10, -3 },
{ -2595, 10, -3 },
{ 2405, 10, -3 },
{ -2095, 10, -3 },
{ 405, 10, -3 },
{ -1095, 10, -3 },
{ -595, 10, -3 },
{ 3405, 10, -3 },
{ 3905, 10, -3 },
{ 1215, 10, -3 },
{ 95, 10, -3 },
{ 1215, 10, -3 },
{ 2525, 10, -3 },
{ -2715, 10, -3 },
{ -475, 10, -3 },
{ -2905, 10, -3 },
{ 2715, 10, -3 },
{ -2715, 10, -3 },
{ 9876, 10, -4 },
{ 2973, 10, -4 },
{ -475, 10, -3 },
{ 2095, 10, -3 },
{ -581, 10, -4 },
{ -285, 10, -3 },
{ -11319, 10, -4 },
{ -905, 10, -3 },
{ -215, 10, -3 },
{ -2285, 10, -3 },
{ -3905, 10, -3 },
{ 3715, 10, -3 },
{ -2285, 10, -3 },
{ 33681, 10, -4 },
{ 4215, 10, -3 },
{ 44419, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wavy,
wedge-down,
wedge-down
},
aid1 {
12,
13,
14,
15,
16,
17,
18,
19,
20,
22
},
aid2 {
21,
4,
5,
11,
6,
2,
7,
8,
9,
23
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 465, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 10
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 7
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 4
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value binary '00000371E0723C000000000000000000000000000000000000002448
00000000000000000000001E0010080000083CF18007020802C006000800011010000000000000
00000080080000131002008000274000071600970001F0700F0000000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-[[(2R,3S,4R,5S,6S)-3,4
,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-3-yl]ace
tamide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-[[(2R,3S,4R,5S,6S)-3,4
,5-trihydroxy-6-methyl-2-oxanyl]oxymethyl]-3-oxanyl]acetamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-[(3R,4R,5S,6R)-2,4,5-
trihydroxy-6-[[(2R,3S,4R,5S,6S)-3,4,5-trihy
droxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]acetamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-[[(2R,3S,4R,5S,6S)-3,4
,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]acetamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-[(3R,4R,5S,6R)-6-[[(2R,3S,4R,5S,6S)-6-methyl-3,4,5-tris(
oxidanyl)oxan-2-yl]oxymethyl]-2,4,5-tris(oxidanyl)oxan-3-yl]ethanamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-[[(2R,3S,4R,5S,6S)-3,4
,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-3-yl]ace
tamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C14H25NO10/c1-4-8(17)11(20)12(21)14(24-4)23-3-6-9
(18)10(19)7(13(22)25-6)15-5(2)16/h4,6-14,17-22H,3H2,1-2H3,(H,15,16)/t4-,6+,7+,
8+,9+,10+,11+,12-,13?,14+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "BSNVYGSAFLBSSQ-PKAYUKAWSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { -42, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "367.14784599"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C14H25NO10"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "367.35"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1C(C(C(C(O1)OCC2C(C(C(C(O2)O)NC(=O)C)O)O)O)O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H](
[C@H](C(O2)O)NC(=O)C)O)O)O)O)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 178, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "367.14784599"
}
},
count {
heavy-atom 25,
atom-chiral 10,
atom-chiral-def 9,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers 2
}
}
}