PC-Compounds ::= {
{
id {
id cid 123802
},
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
},
element {
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
9,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
15,
15,
15,
16,
16,
17,
18,
18,
20,
20,
21,
22,
22
},
aid2 {
13,
17,
14,
31,
16,
34,
17,
35,
18,
36,
19,
39,
20,
40,
19,
21,
22,
41,
12,
21,
30,
13,
14,
23,
16,
24,
15,
25,
17,
26,
27,
18,
28,
19,
20,
29,
32,
33,
22,
37,
38
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
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
}
},
stereo {
tetrahedral {
center 12,
above 11,
top 13,
bottom 14,
below 23,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 1,
top 16,
bottom 12,
below 24,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 2,
top 15,
bottom 12,
below 25,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 3,
top 13,
bottom 18,
below 28,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 1,
top 4,
bottom 15,
below 19,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 5,
top 16,
bottom 20,
below 29,
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
},
conformers {
{
x {
{ 5135, 10, -3 },
{ 25369, 10, -4 },
{ 6001, 10, -3 },
{ 4769, 10, -3 },
{ 68671, 10, -4 },
{ 2769, 10, -3 },
{ 85991, 10, -4 },
{ 4269, 10, -3 },
{ 25369, 10, -4 },
{ 25369, 10, -4 },
{ 4269, 10, -3 },
{ 4269, 10, -3 },
{ 5135, 10, -3 },
{ 3403, 10, -3 },
{ 3403, 10, -3 },
{ 6001, 10, -3 },
{ 4269, 10, -3 },
{ 68671, 10, -4 },
{ 3769, 10, -3 },
{ 77331, 10, -4 },
{ 3403, 10, -3 },
{ 3403, 10, -3 },
{ 48059, 10, -4 },
{ 58711, 10, -4 },
{ 3403, 10, -3 },
{ 27924, 10, -4 },
{ 31909, 10, -4 },
{ 6538, 10, -3 },
{ 63301, 10, -4 },
{ 48059, 10, -4 },
{ 2, 10, 0 },
{ 81316, 10, -4 },
{ 73346, 10, -4 },
{ 6538, 10, -3 },
{ 5389, 10, -3 },
{ 7404, 10, -3 },
{ 40135, 10, -4 },
{ 3615, 10, -3 },
{ 2459, 10, -3 },
{ 9136, 10, -3 },
{ 25369, 10, -4 }
},
y {
{ -1444, 10, -3 },
{ 56, 10, -3 },
{ 1056, 10, -3 },
{ -281, 10, -2 },
{ -1444, 10, -3 },
{ -281, 10, -2 },
{ -444, 10, -3 },
{ -3676, 10, -3 },
{ 1056, 10, -3 },
{ 3056, 10, -3 },
{ 1056, 10, -3 },
{ 56, 10, -3 },
{ -444, 10, -3 },
{ -444, 10, -3 },
{ -1444, 10, -3 },
{ 56, 10, -3 },
{ -1944, 10, -3 },
{ -444, 10, -3 },
{ -281, 10, -2 },
{ 56, 10, -3 },
{ 1556, 10, -3 },
{ 2556, 10, -3 },
{ 366, 10, -3 },
{ -869, 10, -3 },
{ 176, 10, -3 },
{ -13363, 10, -4 },
{ -20266, 10, -4 },
{ 366, 10, -3 },
{ -754, 10, -3 },
{ 1366, 10, -3 },
{ -254, 10, -3 },
{ 531, 10, -3 },
{ 531, 10, -3 },
{ 1366, 10, -3 },
{ -281, 10, -2 },
{ -1754, 10, -3 },
{ 24484, 10, -4 },
{ 31386, 10, -4 },
{ -33469, 10, -4 },
{ -134, 10, -3 },
{ 3676, 10, -3 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-up
},
aid1 {
12,
13,
14,
16,
17,
18
},
aid2 {
11,
24,
2,
3,
4,
5
}
}
}
}
}
},
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 { 418, 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 8
},
{
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 6
},
{
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 '00000371E0723C000000000000000000000000000000000000002400
00000000000000000000001E0010080000083CE18006000802C006000800019018020000000000
00000081480000131012008004074000071600970001FAF9A79000000000000000000000000000
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 "(2S,4S,5R,6R)-2,4-dihydroxy-5-[(2-hydroxyacetyl)amino]-6-[
(1R,2R)-1,2,3-trihydroxypropyl]tetrahydropyran-2-carboxylic acid"
},
{
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 "(2S,4S,5R,6R)-2,4-dihydroxy-5-[(2-hydroxy-1-oxoethyl)amino
]-6-[(1R,2R)-1,2,3-trihydroxypropyl]-2-oxanecarboxylic acid"
},
{
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 "(2S,4S,5R,6R)-2,4-dihydroxy-5-
[(2-hydroxyacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane
-2-carboxylic acid"
},
{
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 "(2S,4S,5R,6R)-2,4-dihydroxy-5-[(2-hydroxyacetyl)amino]-6-[
(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid"
},
{
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 "(2S,4S,5R,6R)-2,4-bis(oxidanyl)-5-(2-oxidanylethanoylamino
)-6-[(1R,2R)-1,2,3-tris(oxidanyl)propyl]oxane-2-carboxylic acid"
},
{
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 "(2S,4S,5R,6R)-5-(glycoloylamino)-2,4-dihydroxy-6-[(1R,2R)-
1,2,3-trihydroxypropyl]tetrahydropyran-2-carboxylic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C11H19NO10/c13-2-5(16)8(18)9-7(12-6(17)3-14)4(15)
1-11(21,22-9)10(19)20/h4-5,7-9,13-16,18,21H,1-3H2,(H,12,17)(H,19,20)/t4-,5+,7+
,8+,9+,11-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "FDJKUWYYUZCUJX-AJKRCSPLSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { -41, 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 "325.10089580"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C11H19NO10"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "325.27"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1C(C(C(OC1(C(=O)O)O)C(C(CO)O)O)NC(=O)CO)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1[C@@H]([C@H]([C@@H](O[C@@]1(C(=O)O)O)[C@@H]([C@@H](CO)O)
O)NC(=O)CO)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 { 197, 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 "325.10089580"
}
},
count {
heavy-atom 22,
atom-chiral 6,
atom-chiral-def 6,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}