PC-Compounds ::= {
{
id {
id cid 71281544
},
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,
n,
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,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
12,
12,
13,
14,
14,
15,
16,
16,
17,
17,
17
},
aid2 {
12,
13,
10,
26,
11,
27,
13,
28,
14,
30,
15,
9,
15,
23,
16,
34,
35,
10,
13,
18,
11,
19,
12,
20,
14,
21,
22,
24,
25,
16,
17,
29,
31,
32,
33
},
order {
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
}
},
stereo {
tetrahedral {
center 9,
above 7,
top 13,
bottom 10,
below 18,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 2,
top 11,
bottom 9,
below 19,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 3,
top 10,
bottom 12,
below 20,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 1,
top 11,
bottom 14,
below 21,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 1,
top 4,
bottom 9,
below 22,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 8,
top 15,
bottom 17,
below 29,
parity any,
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 {
{ 4269, 10, -3 },
{ 4269, 10, -3 },
{ 25369, 10, -4 },
{ 6001, 10, -3 },
{ 25369, 10, -4 },
{ 68671, 10, -4 },
{ 6001, 10, -3 },
{ 85991, 10, -4 },
{ 5135, 10, -3 },
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 3403, 10, -3 },
{ 5135, 10, -3 },
{ 25369, 10, -4 },
{ 68671, 10, -4 },
{ 77331, 10, -4 },
{ 77331, 10, -4 },
{ 5672, 10, -3 },
{ 48059, 10, -4 },
{ 3403, 10, -3 },
{ 3403, 10, -3 },
{ 5135, 10, -3 },
{ 6001, 10, -3 },
{ 19264, 10, -4 },
{ 23249, 10, -4 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 6001, 10, -3 },
{ 827, 10, -2 },
{ 2, 10, 0 },
{ 71131, 10, -4 },
{ 77331, 10, -4 },
{ 83531, 10, -4 },
{ 9136, 10, -3 },
{ 85991, 10, -4 }
},
y {
{ 1, 10, 0 },
{ -2, 10, 0 },
{ -1, 10, 0 },
{ 1, 10, 0 },
{ 2, 10, 0 },
{ 5, 10, -1 },
{ -1, 10, 0 },
{ -5, 10, -1 },
{ -5, 10, -1 },
{ -1, 10, 0 },
{ -5, 10, -1 },
{ 5, 10, -1 },
{ 5, 10, -1 },
{ 1, 10, 0 },
{ -5, 10, -1 },
{ -1, 10, 0 },
{ -2, 10, 0 },
{ -19, 10, -2 },
{ -131, 10, -2 },
{ -112, 10, -2 },
{ 112, 10, -2 },
{ 112, 10, -2 },
{ -162, 10, -2 },
{ 11077, 10, -4 },
{ 4174, 10, -4 },
{ -231, 10, -2 },
{ -69, 10, -2 },
{ 162, 10, -2 },
{ -131, 10, -2 },
{ 231, 10, -2 },
{ -2, 10, 0 },
{ -262, 10, -2 },
{ -2, 10, 0 },
{ -81, 10, -2 },
{ 12, 10, -2 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wavy
},
aid1 {
9,
10,
11,
12,
13,
16
},
aid2 {
7,
2,
3,
14,
4,
8
}
}
}
}
}
},
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 { 276, 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 7
},
{
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 6
},
{
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 3
},
{
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 '00000371E07338000000000000000000000000000000000000002400
00000000000000000000001E0010080000083CF18007020802C006000800011010000000000000
00000081880000135002008000174000071600970001F070070000000000000000000000000000
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 "2-amino-N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymet
hyl)tetrahydropyran-3-yl]propanamide"
},
{
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 "2-amino-N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymet
hyl)-3-oxanyl]propanamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-amino-N-[(2R,3R,4R,5S
,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]propanamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-amino-N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymet
hyl)oxan-3-yl]propanamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-azanyl-N-[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-2,4,5-tris(
oxidanyl)oxan-3-yl]propanamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-amino-N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-methylol-te
trahydropyran-3-yl]propionamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C9H18N2O6/c1-3(10)8(15)11-5-7(14)6(13)4(2-12)17-9
(5)16/h3-7,9,12-14,16H,2,10H2,1H3,(H,11,15)/t3?,4-,5-,6-,7-,9-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "HKCPYXFUQPLJOF-WMDYQWKBSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { -22, 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 "250.11648630"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C9H18N2O6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "250.25"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC(C(=O)NC1C(C(C(OC1O)CO)O)O)N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC(C(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O)O)N"
},
{
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 { 145, 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 "250.11648630"
}
},
count {
heavy-atom 17,
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
}
}
}