PC-Compounds ::= {
{
id {
id cid 513472
},
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
},
element {
o,
o,
o,
o,
o,
o,
o,
o,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
13,
13,
14,
14,
15,
16,
16,
18,
18
},
aid2 {
10,
15,
12,
28,
14,
31,
15,
32,
16,
33,
17,
34,
18,
35,
17,
11,
26,
27,
11,
14,
19,
12,
20,
13,
21,
15,
22,
23,
16,
24,
17,
18,
25,
29,
30
},
order {
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
}
},
stereo {
tetrahedral {
center 10,
above 1,
top 14,
bottom 11,
below 19,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 9,
top 10,
bottom 12,
below 20,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 2,
top 13,
bottom 11,
below 21,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 3,
top 10,
bottom 16,
below 24,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 1,
top 4,
bottom 13,
below 17,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 5,
top 14,
bottom 18,
below 25,
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
},
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 },
{ 4269, 10, -3 },
{ 5135, 10, -3 },
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 3403, 10, -3 },
{ 6001, 10, -3 },
{ 4269, 10, -3 },
{ 68671, 10, -4 },
{ 3769, 10, -3 },
{ 77331, 10, -4 },
{ 58711, 10, -4 },
{ 48059, 10, -4 },
{ 3403, 10, -3 },
{ 27924, 10, -4 },
{ 31909, 10, -4 },
{ 6538, 10, -3 },
{ 63301, 10, -4 },
{ 3732, 10, -3 },
{ 48059, 10, -4 },
{ 2, 10, 0 },
{ 81316, 10, -4 },
{ 73346, 10, -4 },
{ 6538, 10, -3 },
{ 5389, 10, -3 },
{ 7404, 10, -3 },
{ 2459, 10, -3 },
{ 9136, 10, -3 }
},
y {
{ -289, 10, -3 },
{ 1211, 10, -3 },
{ 2211, 10, -3 },
{ -1655, 10, -3 },
{ -289, 10, -3 },
{ -1655, 10, -3 },
{ 711, 10, -3 },
{ -2521, 10, -3 },
{ 2211, 10, -3 },
{ 711, 10, -3 },
{ 1211, 10, -3 },
{ 711, 10, -3 },
{ -289, 10, -3 },
{ 1211, 10, -3 },
{ -789, 10, -3 },
{ 711, 10, -3 },
{ -1655, 10, -3 },
{ 1211, 10, -3 },
{ 286, 10, -3 },
{ 1521, 10, -3 },
{ 1331, 10, -3 },
{ -1813, 10, -4 },
{ -8716, 10, -4 },
{ 1521, 10, -3 },
{ 401, 10, -3 },
{ 2521, 10, -3 },
{ 2521, 10, -3 },
{ 901, 10, -3 },
{ 1686, 10, -3 },
{ 1686, 10, -3 },
{ 2521, 10, -3 },
{ -1655, 10, -3 },
{ -599, 10, -3 },
{ -21919, 10, -4 },
{ 1021, 10, -3 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-up
},
aid1 {
10,
11,
12,
14,
15,
16
},
aid2 {
19,
9,
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 { 313, 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 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 '00000371E0723C000000000000000000000000000000000000002400
00000000000000000000001E0010080000083CE180060008004006000800009008020000000000
00000081400000131012008004034000071000070001FAF9A59000000000000000000000000000
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)-5-amino-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihy
droxypropyl]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)-5-amino-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihy
droxypropyl]-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)-5-amino-2,4-dihy
droxy-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)-5-amino-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihy
droxypropyl]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)-5-azanyl-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 "(2S,4S,5R,6R)-5-amino-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihy
droxypropyl]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/C9H17NO8/c10-5-3(12)1-9(17,8(15)16)18-7(5)6(14)4(
13)2-11/h3-7,11-14,17H,1-2,10H2,(H,15,16)/t3-,4+,5+,6+,7+,9-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "CERZMXAJYMMUDR-YOQZMRDMSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { -6, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "267.09541650"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C9H17NO8"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "267.23"
},
{
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)N)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)N)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 { 174, 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 "267.09541650"
}
},
count {
heavy-atom 18,
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
}
}
}