PC-Compounds ::= {
{
id {
id cid 439197
},
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
},
element {
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,
10,
11,
11,
11,
12,
12,
13,
13,
14,
14,
14,
15,
15,
16,
17,
17,
19,
19,
20,
21,
21,
21
},
aid2 {
12,
16,
13,
30,
15,
33,
16,
34,
17,
35,
18,
39,
19,
40,
18,
20,
11,
20,
29,
12,
13,
22,
15,
23,
14,
24,
16,
25,
26,
17,
27,
18,
19,
28,
31,
32,
21,
36,
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
}
},
stereo {
tetrahedral {
center 11,
above 10,
top 12,
bottom 13,
below 22,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 1,
top 15,
bottom 11,
below 23,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 2,
top 14,
bottom 11,
below 24,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 3,
top 12,
bottom 17,
below 27,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 1,
top 4,
bottom 14,
below 18,
parity any,
type tetrahedral
},
tetrahedral {
center 17,
above 5,
top 15,
bottom 19,
below 28,
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
},
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 },
{ 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 },
{ 4023, 10, -3 },
{ 3403, 10, -3 },
{ 2783, 10, -3 },
{ 2459, 10, -3 },
{ 9136, 10, -3 }
},
y {
{ -884, 10, -3 },
{ 616, 10, -3 },
{ 1616, 10, -3 },
{ -225, 10, -2 },
{ -884, 10, -3 },
{ -225, 10, -2 },
{ 116, 10, -3 },
{ -3116, 10, -3 },
{ 1616, 10, -3 },
{ 1616, 10, -3 },
{ 616, 10, -3 },
{ 116, 10, -3 },
{ 116, 10, -3 },
{ -884, 10, -3 },
{ 616, 10, -3 },
{ -1384, 10, -3 },
{ 116, 10, -3 },
{ -225, 10, -2 },
{ 616, 10, -3 },
{ 2116, 10, -3 },
{ 3116, 10, -3 },
{ 926, 10, -3 },
{ -309, 10, -3 },
{ 736, 10, -3 },
{ -7763, 10, -4 },
{ -14666, 10, -4 },
{ 926, 10, -3 },
{ -194, 10, -3 },
{ 1926, 10, -3 },
{ 306, 10, -3 },
{ 1091, 10, -3 },
{ 1091, 10, -3 },
{ 1926, 10, -3 },
{ -225, 10, -2 },
{ -1194, 10, -3 },
{ 3116, 10, -3 },
{ 3736, 10, -3 },
{ 3116, 10, -3 },
{ -27869, 10, -4 },
{ 426, 10, -3 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wavy,
wedge-up
},
aid1 {
11,
12,
13,
15,
16,
17
},
aid2 {
10,
23,
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 { 403, 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 9
},
{
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 5
},
{
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
00000000000000000000001E0010080000083CE18006020802C006000800019018020000000000
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 "(4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trih
ydroxypropyl]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 "(4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trih
ydroxypropyl]-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 "(4S,5R,6R)-5-acetamido-2,4-dihydroxy-
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 "(4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trih
ydroxypropyl]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 "(4S,5R,6R)-5-acetamido-2,4-bis(oxidanyl)-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 "(4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trih
ydroxypropyl]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/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9
(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,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 "SQVRNKJHWKZAKO-LUWBGTNYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { -35, 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 "309.10598118"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C11H19NO9"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "309.27"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=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 "CC(=O)N[C@@H]1[C@H](CC(O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=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 { 177, 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 "309.10598118"
}
},
count {
heavy-atom 21,
atom-chiral 6,
atom-chiral-def 5,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}